Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/14085/Gau-25472.inp -scrdir=/home/scan-user-1/run/14085/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 25473. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2367370.cx1/rwf --------------------------------------------------------------- # irc=(forward,maxpoints=100,calcfc) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=40,22=1,29=120000,38=1,42=100,57=2/1,15; 2/17=6,18=5,29=3,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,22=1,42=100/15(3); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/29=3/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/22=1,42=100/15(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 C 4 B4 1 A3 3 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 4 B7 1 A6 5 D5 0 H 5 B8 4 A7 1 D6 0 C 5 B9 4 A8 1 D7 0 C 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 C 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.07602 B2 1.07426 B3 1.38924 B4 1.3892 B5 1.07426 B6 1.07602 B7 1.07585 B8 2.45707 B9 2.02069 B10 1.3892 B11 1.07426 B12 1.38923 B13 1.07586 B14 1.07602 B15 1.07426 A1 113.82723 A2 118.87923 A3 120.49142 A4 118.8799 A5 119.00688 A6 118.19305 A7 127.3326 A8 101.85248 A9 101.85187 A10 96.43259 A11 120.49175 A12 118.19481 A13 119.00492 A14 118.87942 D1 148.0953 D2 35.81211 D3 -35.80635 D4 177.74876 D5 159.67668 D6 67.31716 D7 68.46386 D8 -54.98829 D9 66.36307 D10 68.46351 D11 -91.21272 D12 -177.74663 D13 35.81323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Number of steps in this run= 0 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.076019( 1) 3 3 H 1 1.074258( 2) 2 113.827( 16) 4 4 C 1 1.389235( 3) 3 118.879( 17) 2 148.095( 30) 0 5 5 C 4 1.389200( 4) 1 120.491( 18) 3 35.812( 31) 0 6 6 H 5 1.074255( 5) 4 118.880( 19) 1 -35.806( 32) 0 7 7 H 5 1.076020( 6) 4 119.007( 20) 1 177.749( 33) 0 8 8 H 4 1.075855( 7) 1 118.193( 21) 5 159.677( 34) 0 9 9 H 5 2.457072( 8) 4 127.333( 22) 1 67.317( 35) 0 10 10 C 5 2.020694( 9) 4 101.852( 23) 1 68.464( 36) 0 11 11 C 10 1.389199( 10) 5 101.852( 24) 4 -54.988( 37) 0 12 12 H 10 1.074255( 11) 5 96.433( 25) 4 66.363( 38) 0 13 13 C 11 1.389233( 12) 10 120.492( 26) 5 68.464( 39) 0 14 14 H 11 1.075855( 13) 10 118.195( 27) 5 -91.213( 40) 0 15 15 H 13 1.076020( 14) 11 119.005( 28) 10 -177.747( 41) 0 16 16 H 13 1.074258( 15) 11 118.879( 29) 10 35.813( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076019 3 1 0 0.982697 0.000000 -0.433979 4 6 0 -1.030954 0.642914 -0.673625 5 6 0 -1.086810 0.622285 -2.061549 6 1 0 -0.168865 0.659263 -2.618356 7 1 0 -1.915473 1.096792 -2.557510 8 1 0 -1.934677 0.859861 -0.131701 9 1 0 -1.497985 -1.321220 -3.507554 10 6 0 -1.497890 -1.321250 -2.431534 11 6 0 -0.466931 -1.964173 -1.758000 12 1 0 -2.480547 -1.321169 -1.997471 13 6 0 -0.410997 -1.943594 -0.370047 14 1 0 0.436781 -2.181112 -2.299948 15 1 0 0.417725 -2.418102 0.125818 16 1 0 -1.328912 -1.980703 0.186806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 H 1.074258 1.801607 0.000000 4 C 1.389235 2.130131 2.127336 0.000000 5 C 2.412131 3.378272 2.705380 1.389200 0.000000 6 H 2.705352 3.756534 2.555822 2.127309 1.074255 7 H 3.378291 4.251414 3.756558 2.130118 1.076020 8 H 2.121245 2.437401 3.056436 1.075855 2.121233 9 H 4.036398 4.999872 4.164885 3.479524 2.457072 10 C 3.146702 4.036373 3.448078 2.676979 2.020694 11 C 2.677044 3.479607 2.777126 2.879391 2.676967 12 H 3.447969 4.164726 4.022941 2.776961 2.392409 13 C 2.020745 2.457149 2.392494 2.677038 3.146686 14 H 3.199654 4.042917 2.921834 3.574114 3.199561 15 H 2.457141 2.631462 2.545542 3.479597 4.036353 16 H 2.392506 2.545563 3.106782 2.777136 3.448080 6 7 8 9 10 6 H 0.000000 7 H 1.801603 0.000000 8 H 3.056433 2.437427 0.000000 9 H 2.545494 2.631285 4.042795 0.000000 10 C 2.392413 2.457066 3.199572 1.076019 0.000000 11 C 2.776953 3.479511 3.574114 2.130117 1.389199 12 H 3.106683 2.545484 2.921637 1.801604 1.074255 13 C 3.447954 4.036384 3.199652 3.378290 2.412132 14 H 2.921629 4.042782 4.424095 2.437426 2.121233 15 H 4.164703 4.999854 4.042914 4.251410 3.378271 16 H 4.022942 4.164888 2.921849 3.756567 2.705390 11 12 13 14 15 11 C 0.000000 12 H 2.127310 0.000000 13 C 1.389233 2.705358 0.000000 14 H 1.075855 3.056435 2.121240 0.000000 15 H 2.130127 3.756541 1.076020 2.437390 0.000000 16 H 2.127335 2.555839 1.074258 3.056432 1.801605 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.8272 H2-C1-C4=119.0052 H3-C1-C4=118.8792 C1-C4-C5=120.4914 C4-C5-H6=118.8799 C4-C5-H7=119.0069 H6-C5-H7=113.8271 C1-C4-H8=118.1931 C5-C4-H8=118.1949 C4-C5-H9=127.3326 H6-C5-H9= 82.2522 H7-C5-H9= 87.0583 C4-C5-C10=101.8525 H6-C5-C10= 96.4328 H7-C5-C10=100.5493 H9-C5-C10= 25.5009 C5-C10-C11=101.8519 C5-C10-H12= 96.4326 C11-C10-H12=118.8801 C10-C11-C13=120.4917 C10-C11-H14=118.1948 C13-C11-H14=118.1928 C11-C13-H15=119.0049 C11-C13-H16=118.8794 H15-C13-H16=113.8269 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977279 1.206017 -0.256777 2 1 0 -1.300771 2.125610 0.198764 3 1 0 -0.823050 1.277910 -1.317473 4 6 0 -1.412661 -0.000116 0.277697 5 6 0 -0.977080 -1.206114 -0.256824 6 1 0 -0.822746 -1.277912 -1.317508 7 1 0 -1.300420 -2.125804 0.198632 8 1 0 -1.804277 -0.000158 1.279745 9 1 0 1.300702 -2.125640 -0.198639 10 6 0 0.977241 -1.205996 0.256822 11 6 0 1.412659 0.000064 -0.277694 12 1 0 0.822911 -1.277820 1.317505 13 6 0 0.977119 1.206136 0.256778 14 1 0 1.804274 0.000078 -1.279743 15 1 0 1.300489 2.125770 -0.198771 16 1 0 0.822897 1.278019 1.317475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911932 4.0329162 2.4715626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7569724396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.619322390 A.U. after 11 cycles Convg = 0.3153D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652682. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14420 0.20669 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95826 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373062 0.387643 0.397084 0.438439 -0.112913 0.000555 2 H 0.387643 0.471784 -0.024065 -0.044494 0.003388 -0.000042 3 H 0.397084 -0.024065 0.474367 -0.049729 0.000555 0.001855 4 C 0.438439 -0.044494 -0.049729 5.303674 0.438442 -0.049729 5 C -0.112913 0.003388 0.000555 0.438442 5.373124 0.397088 6 H 0.000555 -0.000042 0.001855 -0.049729 0.397088 0.474363 7 H 0.003388 -0.000062 -0.000042 -0.044493 0.387645 -0.024064 8 H -0.042370 -0.002378 0.002273 0.407696 -0.042372 0.002274 9 H 0.000187 0.000000 -0.000011 0.001082 -0.010561 -0.000563 10 C -0.018473 0.000187 0.000461 -0.055768 0.093324 -0.020988 11 C -0.055756 0.001082 -0.006379 -0.052594 -0.055770 -0.006382 12 H 0.000461 -0.000011 -0.000005 -0.006382 -0.020988 0.000958 13 C 0.093355 -0.010558 -0.020983 -0.055757 -0.018474 0.000461 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000398 15 H -0.010559 -0.000292 -0.000563 0.001082 0.000187 -0.000011 16 H -0.020982 -0.000562 0.000958 -0.006379 0.000461 -0.000005 7 8 9 10 11 12 1 C 0.003388 -0.042370 0.000187 -0.018473 -0.055756 0.000461 2 H -0.000062 -0.002378 0.000000 0.000187 0.001082 -0.000011 3 H -0.000042 0.002273 -0.000011 0.000461 -0.006379 -0.000005 4 C -0.044493 0.407696 0.001082 -0.055768 -0.052594 -0.006382 5 C 0.387645 -0.042372 -0.010561 0.093324 -0.055770 -0.020988 6 H -0.024064 0.002274 -0.000563 -0.020988 -0.006382 0.000958 7 H 0.471777 -0.002378 -0.000292 -0.010561 0.001082 -0.000563 8 H -0.002378 0.468709 -0.000016 0.000216 0.000010 0.000398 9 H -0.000292 -0.000016 0.471776 0.387645 -0.044493 -0.024064 10 C -0.010561 0.000216 0.387645 5.373122 0.438441 0.397088 11 C 0.001082 0.000010 -0.044493 0.438441 5.303674 -0.049729 12 H -0.000563 0.000398 -0.024064 0.397088 -0.049729 0.474362 13 C 0.000187 0.000217 0.003388 -0.112912 0.438440 0.000555 14 H -0.000016 0.000004 -0.002378 -0.042372 0.407697 0.002274 15 H 0.000000 -0.000016 -0.000062 0.003388 -0.044495 -0.000042 16 H -0.000011 0.000397 -0.000042 0.000555 -0.049728 0.001855 13 14 15 16 1 C 0.093355 0.000217 -0.010559 -0.020982 2 H -0.010558 -0.000016 -0.000292 -0.000562 3 H -0.020983 0.000397 -0.000563 0.000958 4 C -0.055757 0.000010 0.001082 -0.006379 5 C -0.018474 0.000216 0.000187 0.000461 6 H 0.000461 0.000398 -0.000011 -0.000005 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000217 0.000004 -0.000016 0.000397 9 H 0.003388 -0.002378 -0.000062 -0.000042 10 C -0.112912 -0.042372 0.003388 0.000555 11 C 0.438440 0.407697 -0.044495 -0.049728 12 H 0.000555 0.002274 -0.000042 0.001855 13 C 5.373064 -0.042371 0.387643 0.397084 14 H -0.042371 0.468710 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471786 -0.024066 16 H 0.397084 0.002274 -0.024066 0.474367 Mulliken atomic charges: 1 1 C -0.433337 2 H 0.218396 3 H 0.223825 4 C -0.225102 5 C -0.433352 6 H 0.223832 7 H 0.218403 8 H 0.207336 9 H 0.218403 10 C -0.433352 11 C -0.225101 12 H 0.223832 13 C -0.433338 14 H 0.207336 15 H 0.218396 16 H 0.223824 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 H 0.000000 3 H 0.000000 4 C -0.017765 5 C 0.008882 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 C -0.017765 12 H 0.000000 13 C 0.008881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084158 2 H 0.017967 3 H -0.009692 4 C -0.212336 5 C 0.084142 6 H -0.009687 7 H 0.017978 8 H 0.027471 9 H 0.017977 10 C 0.084146 11 C -0.212336 12 H -0.009686 13 C 0.084153 14 H 0.027470 15 H 0.017966 16 H -0.009693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092434 2 H 0.000000 3 H 0.000000 4 C -0.184865 5 C 0.092433 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092437 11 C -0.184866 12 H 0.000000 13 C 0.092427 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0006 XZ= -2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0006 XZ= -2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7228 YYYY= -308.1904 ZZZZ= -86.4996 XXXY= -0.0041 XXXZ= -13.2388 YYYX= -0.0014 YYYZ= -0.0008 ZZZX= -2.6559 ZZZY= -0.0002 XXYY= -111.4997 XXZZ= -73.4724 YYZZ= -68.8177 XXYZ= -0.0003 YYXZ= -4.0288 ZZXY= -0.0001 N-N= 2.317569724396D+02 E-N=-1.001854731489D+03 KE= 2.312267081590D+02 Exact polarizability: 64.161 -0.001 70.941 -5.797 0.000 49.768 Approx polarizability: 63.867 -0.001 69.192 -7.395 -0.001 45.881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002262 -0.000039445 0.000062426 2 1 0.000022703 0.000013436 -0.000020556 3 1 -0.000016287 0.000001235 0.000009610 4 6 0.000010254 -0.000058884 0.000003671 5 6 -0.000056153 0.000005306 -0.000072130 6 1 -0.000014708 0.000006376 0.000008443 7 1 0.000032778 0.000009189 -0.000000301 8 1 0.000006046 0.000005600 -0.000003223 9 1 -0.000021779 -0.000015126 0.000020888 10 6 -0.000023420 0.000041233 -0.000077307 11 6 0.000011708 0.000046310 0.000033521 12 1 0.000013893 -0.000006241 -0.000010254 13 6 0.000057633 0.000003654 0.000051528 14 1 -0.000007767 -0.000004589 0.000000456 15 1 -0.000033310 -0.000007804 0.000001636 16 1 0.000016149 -0.000000249 -0.000008407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077307 RMS 0.000029281 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000021( 1) 3 H 1 -0.000019( 2) 2 -0.000046( 16) 4 C 1 0.000043( 3) 3 -0.000031( 17) 2 -0.000025( 30) 0 5 C 4 0.000052( 4) 1 0.000073( 18) 3 -0.000038( 31) 0 6 H 5 -0.000017( 5) 4 0.000000( 19) 1 -0.000012( 32) 0 7 H 5 -0.000021( 6) 4 0.000021( 20) 1 0.000044( 33) 0 8 H 4 -0.000006( 7) 1 0.000005( 21) 5 0.000011( 34) 0 9 H 5 0.000003( 8) 4 -0.000127( 22) 1 0.000072( 35) 0 10 C 5 -0.000075( 9) 4 -0.000033( 23) 1 -0.000154( 36) 0 11 C 10 0.000054( 10) 5 -0.000133( 24) 4 0.000032( 37) 0 12 H 10 -0.000017( 11) 5 0.000014( 25) 4 0.000004( 38) 0 13 C 11 0.000046( 12) 10 0.000071( 26) 5 -0.000038( 39) 0 14 H 11 -0.000006( 13) 10 -0.000002( 27) 5 -0.000012( 40) 0 15 H 13 -0.000021( 14) 11 0.000025( 28) 10 -0.000042( 41) 0 16 H 13 -0.000018( 15) 11 0.000002( 29) 10 0.000002( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000153999 RMS 0.000050023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.076 D2E/DX2 = 0.3927 ! ! B2 1.0743 D2E/DX2 = 0.395 ! ! B3 1.3892 D2E/DX2 = 0.4807 ! ! B4 1.3892 D2E/DX2 = 0.5076 ! ! B5 1.0743 D2E/DX2 = 0.395 ! ! B6 1.076 D2E/DX2 = 0.3927 ! ! B7 1.0759 D2E/DX2 = 0.3888 ! ! B8 2.4571 D2E/DX2 = 0.1592 ! ! B9 2.0207 D2E/DX2 = 0.1884 ! ! B10 1.3892 D2E/DX2 = 0.5076 ! ! B11 1.0743 D2E/DX2 = 0.395 ! ! B12 1.3892 D2E/DX2 = 0.4807 ! ! B13 1.0759 D2E/DX2 = 0.3888 ! ! B14 1.076 D2E/DX2 = 0.3927 ! ! B15 1.0743 D2E/DX2 = 0.395 ! ! A1 113.8272 D2E/DX2 = 0.2597 ! ! A2 118.8792 D2E/DX2 = 0.286 ! ! A3 120.4914 D2E/DX2 = 0.6499 ! ! A4 118.8799 D2E/DX2 = 0.2643 ! ! A5 119.0069 D2E/DX2 = 0.2627 ! ! A6 118.1931 D2E/DX2 = 0.2983 ! ! A7 127.3326 D2E/DX2 = 5.937 ! ! A8 101.8525 D2E/DX2 = 6.8978 ! ! A9 101.8519 D2E/DX2 = 0.9148 ! ! A10 96.4326 D2E/DX2 = 0.1952 ! ! A11 120.4917 D2E/DX2 = 0.6513 ! ! A12 118.1948 D2E/DX2 = 0.2983 ! ! A13 119.0049 D2E/DX2 = 0.2627 ! ! A14 118.8794 D2E/DX2 = 0.2642 ! ! D1 148.0953 D2E/DX2 = 0.1526 ! ! D2 35.8121 D2E/DX2 = 0.2247 ! ! D3 -35.8064 D2E/DX2 = 0.1526 ! ! D4 177.7488 D2E/DX2 = 0.1372 ! ! D5 159.6767 D2E/DX2 = 0.0991 ! ! D6 67.3172 D2E/DX2 = 0.8866 ! ! D7 68.4639 D2E/DX2 = 1.5794 ! ! D8 -54.9883 D2E/DX2 = 0.9392 ! ! D9 66.3631 D2E/DX2 = 0.2647 ! ! D10 68.4635 D2E/DX2 = 0.62 ! ! D11 -91.2127 D2E/DX2 = 0.0991 ! ! D12 -177.7466 D2E/DX2 = 0.1372 ! ! D13 35.8132 D2E/DX2 = 0.1526 ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Number of steps in this run= 52 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.076424( 1) 3 3 H 1 1.074922( 2) 2 113.509( 16) 4 4 C 1 1.398317( 3) 3 118.340( 17) 2 145.665( 30) 0 5 5 C 4 1.380119( 4) 1 120.491( 18) 3 36.977( 31) 0 6 6 H 5 1.073592( 5) 4 119.419( 19) 1 -34.641( 32) 0 7 7 H 5 1.075615( 6) 4 119.464( 20) 1 176.400( 33) 0 8 8 H 4 1.075855( 7) 1 118.013( 21) 5 159.712( 34) 0 9 9 H 5 2.470905( 8) 4 126.772( 22) 1 67.060( 35) 0 10 10 C 5 2.048454( 9) 4 101.389( 23) 1 68.111( 36) 0 11 11 C 10 1.380118( 10) 5 101.388( 24) 4 -55.079( 37) 0 12 12 H 10 1.073592( 11) 5 95.244( 25) 4 66.346( 38) 0 13 13 C 11 1.398315( 12) 10 120.492( 26) 5 68.111( 39) 0 14 14 H 11 1.075855( 13) 10 118.375( 27) 5 -91.530( 40) 0 15 15 H 13 1.076425( 14) 11 118.547( 28) 10 -179.096( 41) 0 16 16 H 13 1.074922( 15) 11 118.340( 29) 10 36.979( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076424 3 1 0 0.985698 0.000000 -0.428785 4 6 0 -1.014083 0.694161 -0.667133 5 6 0 -1.064657 0.705484 -2.046279 6 1 0 -0.149461 0.706565 -2.607540 7 1 0 -1.884072 1.195492 -2.541655 8 1 0 -1.911190 0.926658 -0.120683 9 1 0 -1.527279 -1.219036 -3.525325 10 6 0 -1.529824 -1.248169 -2.450041 11 6 0 -0.517863 -1.911948 -1.786671 12 1 0 -2.509356 -1.208281 -2.012405 13 6 0 -0.458162 -1.900036 -0.389682 14 1 0 0.381447 -2.145844 -2.328889 15 1 0 0.352918 -2.415760 0.094951 16 1 0 -1.380531 -1.940290 0.160838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076424 0.000000 3 H 1.074922 1.799237 0.000000 4 C 1.398317 2.133123 2.130210 0.000000 5 C 2.412148 3.373792 2.705171 1.380119 0.000000 6 H 2.705704 3.754086 2.556324 2.124359 1.073592 7 H 3.382150 4.250815 3.758857 2.126510 1.075615 8 H 2.127418 2.438115 3.057055 1.075855 2.115054 9 H 4.030700 4.999472 4.170091 3.477492 2.470905 10 C 3.146583 4.041564 3.459949 2.686521 2.048454 11 C 2.667568 3.481528 2.785695 2.879480 2.686509 12 H 3.436071 4.159047 4.022835 2.768553 2.398083 13 C 1.992963 2.443260 2.386713 2.667562 3.146567 14 H 3.189650 4.043056 2.929191 3.574152 3.209541 15 H 2.443248 2.631299 2.551589 3.481533 4.041849 16 H 2.386726 2.551252 3.116315 2.785705 3.459951 6 7 8 9 10 6 H 0.000000 7 H 1.803404 0.000000 8 H 3.055583 2.436004 0.000000 9 H 2.539419 2.631511 4.042645 0.000000 10 C 2.398164 2.470903 3.209552 1.075682 0.000000 11 C 2.768782 3.477458 3.574152 2.126491 1.380118 12 H 3.096760 2.539529 2.914512 1.803750 1.073592 13 C 3.436358 4.030695 3.189648 3.382163 2.412149 14 H 2.914746 4.042569 4.424096 2.435912 2.115054 15 H 4.159898 4.999696 4.042826 4.251316 3.374162 16 H 4.023095 4.170150 2.929206 3.758928 2.705182 11 12 13 14 15 11 C 0.000000 12 H 2.124182 0.000000 13 C 1.398315 2.705393 0.000000 14 H 1.075855 3.055474 2.127413 0.000000 15 H 2.133679 3.753873 1.076425 2.438989 0.000000 16 H 2.130209 2.555987 1.074922 3.057050 1.798682 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.5093 H2-C1-C4=118.496 H3-C1-C4=118.3403 C1-C4-C5=120.4914 C4-C5-H6=119.4188 C4-C5-H7=119.4643 H6-C5-H7=114.0909 C1-C4-H8=118.0134 C5-C4-H8=118.3746 C4-C5-H9=126.7721 H6-C5-H9= 81.2256 H7-C5-H9= 86.3599 C4-C5-C10=101.3887 H6-C5-C10= 95.2496 H7-C5-C10= 99.8289 H9-C5-C10= 25.4011 C5-C10-C11=101.388 C5-C10-H12= 95.2444 C11-C10-H12=119.4021 C10-C11-C13=120.4917 C10-C11-H14=118.3746 C13-C11-H14=118.0131 C11-C13-H15=118.5475 C11-C13-H16=118.3404 H15-C13-H16=113.4553 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963204 1.208218 0.254920 2 1 0 1.300605 2.124636 -0.197877 3 1 0 0.829361 1.279642 1.319083 4 6 0 1.412700 -0.004044 -0.277683 5 6 0 0.991136 -1.203766 0.258675 6 1 0 0.816755 -1.276649 1.315500 7 1 0 1.300713 -2.126178 -0.199872 8 1 0 1.804255 -0.001461 -1.279751 9 1 0 -1.300262 -2.126484 0.199853 10 6 0 -0.990885 -1.203967 -0.258776 11 6 0 -1.412711 -0.004395 0.277710 12 1 0 -0.816387 -1.276346 -1.315616 13 6 0 -0.963485 1.208023 -0.254757 14 1 0 -1.804266 -0.002006 1.279779 15 1 0 -1.300854 2.124831 0.197279 16 1 0 -0.829674 1.279605 -1.318913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916741 4.0325671 2.4715142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7646639964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.619780290 A.U. after 13 cycles Convg = 0.4362D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473807 -0.008023266 -0.000727633 2 1 0.000137656 0.000020502 -0.000045131 3 1 0.000077114 0.000236868 0.000114617 4 6 -0.001152757 0.000584240 -0.001969167 5 6 0.001409299 0.007350288 0.002653865 6 1 -0.000013599 -0.000377004 0.000035565 7 1 -0.000079808 0.000038773 0.000031342 8 1 -0.000023181 0.000049752 -0.000068310 9 1 0.000023694 -0.000029364 -0.000005336 10 6 -0.000650396 -0.007806237 -0.001257522 11 6 -0.000857049 0.000701442 -0.002020021 12 1 0.000112497 0.000307806 0.000133482 13 6 0.001660907 0.007218358 0.003267853 14 1 -0.000048163 -0.000005032 -0.000073747 15 1 -0.000057964 -0.000028233 -0.000034285 16 1 -0.000064441 -0.000238892 -0.000035571 ------------------------------------------------------------------- Cartesian Forces: Max 0.008023266 RMS 0.002362821 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000045( 1) 3 H 1 0.000025( 2) 2 -0.000280( 16) 4 C 1 0.003353( 3) 3 -0.000265( 17) 2 -0.000038( 30) 0 5 C 4 -0.002688( 4) 1 -0.006991( 18) 3 0.000317( 31) 0 6 H 5 -0.000031( 5) 4 -0.000054( 19) 1 0.000666( 32) 0 7 H 5 0.000064( 6) 4 -0.000139( 20) 1 -0.000015( 33) 0 8 H 4 -0.000005( 7) 1 0.000176( 21) 5 0.000025( 34) 0 9 H 5 0.000022( 8) 4 -0.000051( 22) 1 -0.000110( 35) 0 10 C 5 -0.000160( 9) 4 -0.029417( 23) 1 -0.014998( 36) 0 11 C 10 -0.002683( 10) 5 -0.029797( 24) 4 0.001007( 37) 0 12 H 10 -0.000037( 11) 5 -0.000697( 25) 4 -0.000155( 38) 0 13 C 11 0.003320( 12) 10 -0.007187( 26) 5 -0.014383( 39) 0 14 H 11 -0.000002( 13) 10 -0.000156( 27) 5 -0.000078( 40) 0 15 H 13 -0.000046( 14) 11 -0.000035( 28) 10 -0.000097( 41) 0 16 H 13 0.000046( 15) 11 -0.000143( 29) 10 0.000421( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.029796579 RMS 0.007439903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39274 B2 0.00300 0.39502 B3 0.00386 0.00347 0.48071 B4 0.00180 0.00225 0.09425 0.50761 B5 -0.00004 0.00057 0.00215 0.00454 0.39503 B6 0.00018 -0.00004 0.00062 0.00363 0.00300 B7 0.00111 -0.00033 0.00646 0.00620 -0.00033 B8 0.00010 0.00012 0.00410 -0.00420 0.00039 B9 0.00102 0.00074 -0.00860 0.03478 0.00079 B10 -0.00039 0.00247 0.02722 -0.08886 -0.00049 B11 -0.00003 0.00002 0.00141 -0.00049 -0.00041 B12 -0.00182 -0.00060 -0.07111 0.02722 0.00141 B13 -0.00006 0.00033 0.00007 -0.00019 0.00033 B14 0.00059 0.00068 -0.00182 -0.00039 -0.00003 B15 0.00068 -0.00041 -0.00060 0.00247 0.00002 A1 0.00265 0.02121 -0.03038 -0.02068 -0.00100 A2 -0.01788 0.02008 0.01235 -0.01379 0.00158 A3 0.01137 -0.00383 0.13926 0.07957 -0.00851 A4 -0.00058 0.00207 -0.00719 0.04612 0.00199 A5 0.00174 -0.00002 0.00643 0.04257 -0.01820 A6 -0.00157 0.00482 0.03986 -0.03747 -0.00437 A7 -0.00019 -0.00056 -0.01454 0.01023 0.00257 A8 0.00728 0.00961 0.20732 -0.04476 -0.00451 A9 0.00464 0.00933 0.14344 -0.19958 -0.00589 A10 0.00002 0.00023 0.01593 -0.02005 -0.00024 A11 0.00219 0.00178 -0.00971 -0.08656 -0.00056 A12 0.00024 -0.00004 0.00116 -0.00055 0.00040 A13 -0.00042 -0.00006 0.01083 0.00125 -0.00008 A14 -0.00021 0.00058 0.00204 -0.00246 -0.00019 D1 0.00823 -0.00036 0.02345 -0.03616 -0.00150 D2 -0.00268 -0.00249 -0.01160 -0.02777 -0.00278 D3 0.00018 0.00109 -0.01490 0.02609 0.01201 D4 -0.00030 0.00168 0.01085 -0.01680 -0.00952 D5 -0.00036 0.00042 -0.00229 0.00985 0.00184 D6 0.00004 0.00009 0.00368 -0.00474 -0.00022 D7 0.00195 0.00032 0.14838 -0.03720 -0.00569 D8 -0.00349 -0.00009 0.04201 -0.03640 -0.00439 D9 0.00004 -0.00012 -0.00023 -0.00149 0.00053 D10 0.00036 0.00603 0.09053 -0.13465 -0.00238 D11 0.00006 -0.00094 0.00098 0.00050 -0.00088 D12 -0.00030 0.00004 0.03667 0.00266 -0.00030 D13 -0.00004 -0.00006 -0.01339 0.00374 0.00016 B6 B7 B8 B9 B10 B6 0.39274 B7 0.00111 0.38877 B8 0.00053 0.00009 0.15924 B9 0.00080 -0.00014 -0.06474 0.18844 B10 -0.00065 -0.00019 -0.01083 0.04512 0.50761 B11 0.00068 0.00033 0.00017 0.00229 0.00454 B12 -0.00016 0.00007 0.00413 -0.00822 0.09425 B13 -0.00006 -0.00005 0.00082 -0.00041 0.00620 B14 0.00003 -0.00006 -0.00025 0.00154 0.00180 B15 -0.00003 0.00033 0.00070 0.00003 0.00225 A1 -0.00130 0.00170 -0.00030 -0.00369 0.00054 A2 -0.00194 0.00695 -0.00044 -0.00569 -0.00269 A3 0.00761 -0.02323 -0.00100 0.04549 -0.08613 A4 -0.01821 0.00534 -0.00029 -0.00632 0.00455 A5 0.00251 -0.00186 -0.00016 -0.00586 0.00103 A6 0.00133 0.00124 0.00054 -0.00088 0.00033 A7 0.00157 -0.00061 0.76660 -0.16102 0.06087 A8 -0.00334 0.00039 -0.77169 0.48240 -0.24441 A9 0.00147 -0.00017 -0.00102 0.34098 -0.08263 A10 0.00002 0.00102 0.00095 0.03384 -0.04219 A11 0.00018 0.00016 -0.00447 0.05279 0.11654 A12 -0.00025 0.00000 -0.00109 0.00015 0.03903 A13 -0.00006 0.00021 0.00073 -0.00580 -0.00337 A14 0.00003 -0.00016 0.00028 -0.00722 -0.00468 D1 0.00110 -0.00072 -0.00113 -0.01471 0.00297 D2 0.00012 -0.00049 0.00008 0.01830 0.00639 D3 0.01059 0.00069 0.00304 -0.03697 0.01715 D4 -0.00790 -0.00020 -0.00186 0.01725 -0.00862 D5 -0.00081 0.00622 -0.00010 -0.00166 -0.00064 D6 -0.00056 0.00063 -0.03536 0.01494 0.05856 D7 -0.00104 0.00005 0.02865 0.14224 -0.20124 D8 0.00097 0.00149 -0.00074 -0.00234 -0.03757 D9 -0.00021 0.00015 -0.00089 -0.00499 0.03492 D10 -0.00017 0.00124 0.00523 0.12310 -0.03461 D11 -0.00002 -0.00001 0.00781 -0.00755 0.00195 D12 -0.00018 -0.00036 -0.00102 -0.01343 -0.03891 D13 0.00003 0.00090 0.00074 0.03229 0.01114 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00215 0.48071 B13 -0.00033 0.00646 0.38877 B14 -0.00004 0.00386 0.00111 0.39274 B15 0.00057 0.00347 -0.00033 0.00300 0.39502 A1 -0.00011 0.01300 -0.00039 0.00018 0.00007 A2 -0.00021 0.00425 -0.00044 0.00005 0.00064 A3 -0.00077 -0.01097 0.00016 0.00195 0.00199 A4 0.00058 -0.00497 -0.00016 0.00004 -0.00018 A5 -0.00006 -0.00197 0.00021 -0.00006 -0.00008 A6 -0.00004 -0.00146 0.00000 -0.00025 0.00040 A7 0.01444 -0.00929 0.00341 0.00207 -0.00250 A8 -0.02074 0.13926 -0.00427 0.00249 0.01154 A9 -0.00781 0.20602 -0.00141 0.00640 0.00885 A10 -0.01368 0.01839 -0.00234 -0.00002 -0.00181 A11 -0.00407 0.10145 -0.02323 0.01277 -0.00828 A12 0.00482 -0.03838 0.00123 0.00133 -0.00437 A13 -0.00002 0.03935 -0.00186 0.00252 -0.01820 A14 0.00207 0.04361 0.00534 -0.01821 0.00199 D1 -0.00030 0.03779 -0.00021 -0.00047 0.00001 D2 -0.00014 0.02329 0.00054 -0.00034 -0.00001 D3 0.00006 -0.01325 -0.00090 -0.00003 -0.00016 D4 -0.00004 0.00917 0.00036 0.00018 0.00030 D5 0.00094 -0.00057 0.00001 0.00002 0.00088 D6 -0.03838 0.01903 -0.00344 0.00268 0.00125 D7 0.03511 0.07656 0.00522 -0.00242 0.00371 D8 -0.02208 0.05197 -0.00531 -0.00136 -0.00123 D9 -0.00218 -0.00177 0.00483 -0.00061 0.00160 D10 -0.00300 0.15778 0.00739 0.00105 0.00502 D11 -0.00042 -0.00978 -0.00622 0.00081 -0.00184 D12 -0.00168 0.00497 0.00020 0.00790 0.00952 D13 -0.00109 -0.01657 -0.00069 -0.01059 -0.01201 A1 A2 A3 A4 A5 A1 0.25974 A2 0.11774 0.28599 A3 -0.05806 -0.02167 0.64994 A4 -0.00126 0.00084 -0.01931 0.26425 A5 -0.00536 -0.00459 0.03546 0.09129 0.26273 A6 0.00446 0.02302 0.13974 -0.02219 0.00600 A7 0.00064 0.00163 0.00535 -0.00030 -0.00170 A8 -0.05723 -0.04360 0.22281 0.03192 0.01972 A9 -0.02900 -0.04920 -0.04863 0.02247 -0.00073 A10 -0.00145 -0.00219 -0.01028 -0.00292 0.00285 A11 -0.00180 0.00900 -0.00901 0.00154 -0.00186 A12 0.00013 0.00077 0.00250 -0.00078 0.00067 A13 -0.00166 -0.00216 -0.00799 0.00031 0.00043 A14 0.00100 0.00134 0.00584 0.00049 0.00031 D1 -0.02511 -0.05845 -0.09715 -0.00123 0.00172 D2 0.03588 -0.03153 -0.11279 -0.00268 -0.00125 D3 0.00102 0.00155 0.00296 -0.01485 -0.05217 D4 -0.00282 -0.00029 -0.01066 0.05150 0.01982 D5 0.00483 -0.01076 -0.03143 -0.00454 0.00414 D6 -0.00032 -0.00048 -0.00712 -0.00168 0.00307 D7 -0.01573 -0.05839 -0.01982 -0.00878 0.02201 D8 0.01436 -0.04320 -0.24194 0.00190 0.00027 D9 -0.00009 -0.00012 -0.00098 -0.00034 0.00013 D10 -0.00837 -0.04232 -0.19217 0.00497 0.00019 D11 0.00003 0.00104 0.00278 0.00079 0.00009 D12 -0.00218 -0.00021 -0.01438 0.00101 0.00072 D13 0.00176 -0.00262 -0.02141 -0.00137 -0.00032 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00049 5.93699 A8 0.00477 -5.91625 6.89778 A9 0.00088 -0.04740 0.48611 0.91481 A10 -0.00114 -0.03456 -0.00810 -0.00327 0.19518 A11 -0.00313 0.05334 -0.09625 0.20450 -0.00845 A12 0.00037 -0.00575 0.00375 -0.00991 -0.00652 A13 0.00067 0.00808 -0.03223 -0.05654 -0.00029 A14 -0.00078 -0.00419 -0.03893 -0.03582 -0.00169 D1 -0.00046 0.00272 -0.18097 -0.08586 -0.00290 D2 0.00095 -0.00107 -0.04299 0.07979 0.00097 D3 -0.00881 -0.01002 0.09859 0.03366 -0.00746 D4 -0.00456 0.00788 -0.08625 -0.01910 -0.00668 D5 -0.02716 0.00001 -0.00316 -0.00264 0.00013 D6 -0.00061 -0.14640 0.14615 -0.09482 0.06617 D7 0.00327 0.16563 0.10960 0.27087 -0.07260 D8 0.00447 0.13873 -0.18515 -0.04660 0.04837 D9 0.00010 -0.10404 0.11892 -0.03095 -0.00460 D10 0.00291 -0.01326 0.21903 0.27155 -0.03411 D11 -0.00030 -0.02418 0.02648 -0.00203 -0.02619 D12 0.00072 0.00490 -0.08518 -0.17272 -0.00163 D13 0.00081 -0.00346 0.16282 0.13140 0.00717 A11 A12 A13 A14 D1 A11 0.65134 A12 0.14119 0.29825 A13 -0.00208 0.00600 0.26273 A14 -0.01502 -0.02219 0.09129 0.26424 D1 -0.01756 -0.00096 0.00012 0.00020 0.15259 D2 -0.03733 -0.00165 0.00174 -0.00191 0.10856 D3 0.00801 -0.00081 0.00032 0.00137 0.00179 D4 -0.00441 -0.00072 -0.00072 -0.00101 -0.00226 D5 -0.00191 0.00030 -0.00009 -0.00079 0.01692 D6 0.04374 -0.00791 0.00995 0.00189 -0.00015 D7 -0.24003 0.00522 -0.01443 -0.04127 -0.03602 D8 -0.21779 -0.02830 0.02757 -0.04164 0.05952 D9 -0.00195 0.01788 0.00029 0.00117 0.00019 D10 -0.06373 -0.03255 -0.00192 -0.05555 -0.02050 D11 0.03166 0.02716 -0.00414 0.00454 -0.00016 D12 -0.10431 0.00456 -0.01983 -0.05150 -0.00437 D13 -0.00249 0.00881 0.05218 0.01485 0.00676 D2 D3 D4 D5 D6 D2 0.22474 D3 -0.00435 0.15260 D4 -0.00121 -0.03252 0.13720 D5 0.03700 -0.01957 -0.01552 0.09907 D6 0.00109 0.00072 -0.00237 0.00012 0.88663 D7 0.16810 -0.07265 -0.07559 -0.00516 -0.89407 D8 0.18317 -0.00875 0.00559 -0.00262 0.25318 D9 -0.00007 0.00032 -0.00273 -0.00098 0.22436 D10 0.09631 0.01770 -0.01249 -0.00285 0.00542 D11 0.00003 -0.00042 -0.00010 -0.00177 0.00251 D12 0.00174 0.00250 -0.00198 -0.00010 -0.00426 D13 0.01244 -0.00329 0.00250 -0.00042 0.00121 D7 D8 D9 D10 D11 D7 1.57942 D8 0.16861 0.93923 D9 -0.22234 -0.14016 0.26474 D10 0.26891 0.41820 0.00532 0.62004 D11 0.00158 -0.00037 0.00323 -0.05812 0.09907 D12 -0.01688 0.05508 -0.00215 -0.02247 -0.01552 D13 0.11656 0.12689 0.00108 0.22117 -0.01956 D12 D13 D12 0.13720 D13 -0.03253 0.15259 ANGLE THETA= 146.93838 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 23 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03415 0.00000 0.00000 0.00000 0.00000 2.03414 B2 2.03131 0.00000 0.00000 0.00002 0.00002 2.03132 B3 2.64244 0.00009 0.00000 0.00014 0.00014 2.64257 B4 2.60805 0.00011 0.00000 0.00026 0.00026 2.60830 B5 2.02879 0.00002 0.00000 0.00003 0.00003 2.02882 B6 2.03262 0.00000 0.00000 -0.00001 -0.00001 2.03261 B7 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 B8 4.66933 0.00000 0.00000 0.00026 0.00026 4.66960 B9 3.87102 -0.00003 0.00000 -0.00001 -0.00001 3.87101 B10 2.60805 0.00012 0.00000 0.00026 0.00026 2.60831 B11 2.02879 0.00001 0.00000 0.00002 0.00002 2.02882 B12 2.64243 0.00008 0.00000 0.00015 0.00015 2.64258 B13 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 B14 2.03415 0.00000 0.00000 0.00000 0.00000 2.03415 B15 2.03131 0.00002 0.00000 0.00002 0.00002 2.03133 A1 1.98111 -0.00013 0.00000 -0.00026 -0.00026 1.98085 A2 2.06543 -0.00009 0.00000 -0.00018 -0.00018 2.06525 A3 2.10297 0.00004 0.00000 0.00008 0.00008 2.10305 A4 2.08425 -0.00009 0.00000 -0.00027 -0.00027 2.08398 A5 2.08505 -0.00007 0.00000 -0.00017 -0.00017 2.08488 A6 2.05972 0.00000 0.00000 0.00003 0.00003 2.05975 A7 2.21259 -0.00008 0.00000 -0.00016 -0.00016 2.21243 A8 1.76957 -0.00001 0.00000 -0.00008 -0.00008 1.76949 A9 1.76956 -0.00005 0.00000 -0.00007 -0.00007 1.76948 A10 1.66233 -0.00003 0.00000 -0.00008 -0.00008 1.66225 A11 2.10298 0.00004 0.00000 0.00006 0.00006 2.10304 A12 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06602 A13 2.06904 -0.00007 0.00000 -0.00015 -0.00015 2.06889 A14 2.06543 -0.00008 0.00000 -0.00022 -0.00022 2.06522 D1 2.54234 0.00003 0.00000 0.00028 0.00028 2.54261 D2 0.64538 -0.00009 0.00000 -0.00042 -0.00042 0.64496 D3 -0.60460 0.00008 0.00000 0.00039 0.00039 -0.60421 D4 3.07875 0.00001 0.00000 0.00018 0.00018 3.07894 D5 2.78751 0.00003 0.00000 0.00030 0.00030 2.78781 D6 1.17041 0.00000 0.00000 0.00008 0.00008 1.17049 D7 1.18876 -0.00004 0.00000 0.00009 0.00009 1.18885 D8 -0.96131 -0.00001 0.00000 0.00000 0.00000 -0.96131 D9 1.15796 -0.00002 0.00000 -0.00009 -0.00009 1.15787 D10 1.18876 -0.00001 0.00000 0.00010 0.00010 1.18885 D11 -1.59750 -0.00004 0.00000 -0.00022 -0.00022 -1.59772 D12 -3.12581 -0.00002 0.00000 -0.00014 -0.00014 -3.12595 D13 0.64540 -0.00011 0.00000 -0.00046 -0.00046 0.64493 Item Value Threshold Pt 1 Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in energy=-1.532337D-07 Optimization completed. -- Optimized point # 1 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0764 -DE/DX = 0.0 ! ! B2 1.0749 -DE/DX = 0.0 ! ! B3 1.3984 -DE/DX = 0.0034 ! ! B4 1.3803 -DE/DX = -0.0027 ! ! B5 1.0736 -DE/DX = 0.0 ! ! B6 1.0756 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.471 -DE/DX = 0.0 ! ! B9 2.0484 -DE/DX = -0.0002 ! ! B10 1.3803 -DE/DX = -0.0027 ! ! B11 1.0736 -DE/DX = 0.0 ! ! B12 1.3984 -DE/DX = 0.0033 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0764 -DE/DX = 0.0 ! ! B15 1.0749 -DE/DX = 0.0 ! ! A1 113.4942 -DE/DX = -0.0003 ! ! A2 118.3302 -DE/DX = -0.0003 ! ! A3 120.496 -DE/DX = -0.007 ! ! A4 119.4033 -DE/DX = -0.0001 ! ! A5 119.4546 -DE/DX = -0.0001 ! ! A6 118.0148 -DE/DX = 0.0002 ! ! A7 126.7632 -DE/DX = -0.0001 ! ! A8 101.3841 -DE/DX = -0.0294 ! ! A9 101.3839 -DE/DX = -0.0298 ! ! A10 95.2401 -DE/DX = -0.0007 ! ! A11 120.4954 -DE/DX = -0.0072 ! ! A12 118.374 -DE/DX = -0.0002 ! ! A13 118.5387 -DE/DX = 0.0 ! ! A14 118.3281 -DE/DX = -0.0001 ! ! D1 145.681 -DE/DX = 0.0 ! ! D2 36.9533 -DE/DX = 0.0003 ! ! D3 -34.6187 -DE/DX = 0.0007 ! ! D4 176.4102 -DE/DX = 0.0 ! ! D5 159.7297 -DE/DX = 0.0 ! ! D6 67.0641 -DE/DX = -0.0001 ! ! D7 68.1162 -DE/DX = -0.015 ! ! D8 -55.079 -DE/DX = 0.001 ! ! D9 66.3411 -DE/DX = -0.0002 ! ! D10 68.1164 -DE/DX = -0.0144 ! ! D11 -91.5424 -DE/DX = -0.0001 ! ! D12 -179.1039 -DE/DX = -0.0001 ! ! D13 36.952 -DE/DX = 0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.16760 NET REACTION COORDINATE UP TO THIS POINT = 0.09718 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.076597( 1) 3 3 H 1 1.075347( 2) 2 113.253( 16) 4 4 C 1 1.403416( 3) 3 118.015( 17) 2 144.474( 30) 0 5 5 C 4 1.376083( 4) 1 120.514( 18) 3 37.477( 31) 0 6 6 H 5 1.073448( 5) 4 119.608( 19) 1 -33.914( 32) 0 7 7 H 5 1.075340( 6) 4 119.641( 20) 1 175.730( 33) 0 8 8 H 4 1.075705( 7) 1 117.923( 21) 5 159.808( 34) 0 9 9 H 5 2.478429( 8) 4 126.426( 22) 1 66.943( 35) 0 10 10 C 5 2.062954( 9) 4 101.124( 23) 1 67.950( 36) 0 11 11 C 10 1.376134( 10) 5 101.126( 24) 4 -55.127( 37) 0 12 12 H 10 1.073405( 11) 5 94.600( 25) 4 66.305( 38) 0 13 13 C 11 1.403509( 12) 10 120.506( 26) 5 67.953( 39) 0 14 14 H 11 1.075675( 13) 10 118.465( 27) 5 -91.751( 40) 0 15 15 H 13 1.076599( 14) 11 118.247( 28) 10 -179.830( 41) 0 16 16 H 13 1.075471( 15) 11 117.985( 29) 10 37.449( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076597 3 1 0 0.987996 0.000000 -0.424541 4 6 0 -1.003733 0.719932 -0.666180 5 6 0 -1.047806 0.748089 -2.041269 6 1 0 -0.132457 0.729893 -2.601711 7 1 0 -1.861626 1.246204 -2.537186 8 1 0 -1.898371 0.960490 -0.119466 9 1 0 -1.532393 -1.167251 -3.537685 10 6 0 -1.539211 -1.210394 -2.463937 11 6 0 -0.537647 -1.884055 -1.803033 12 1 0 -2.517269 -1.150227 -2.025780 13 6 0 -0.479330 -1.877013 -0.400754 14 1 0 0.360170 -2.126763 -2.343492 15 1 0 0.321370 -2.413803 0.078622 16 1 0 -1.406254 -1.917883 0.143102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076597 0.000000 3 H 1.075347 1.797095 0.000000 4 C 1.403416 2.136131 2.131590 0.000000 5 C 2.413361 3.373222 2.705169 1.376083 0.000000 6 H 2.705400 3.752365 2.555040 2.122617 1.073448 7 H 3.384670 4.251836 3.759872 2.124525 1.075340 8 H 2.130874 2.440680 3.057241 1.075705 2.112322 9 H 4.028141 5.000231 4.172110 3.476562 2.478429 10 C 3.147254 4.045937 3.465684 2.691622 2.062954 11 C 2.662641 3.482959 2.788816 2.879309 2.691691 12 H 3.429788 4.157452 4.021675 2.763476 2.400659 13 C 1.978267 2.436289 2.382601 2.662625 3.147318 14 H 3.185089 4.043495 2.932517 3.574531 3.215354 15 H 2.436372 2.631669 2.554214 3.482948 4.045509 16 H 2.382499 2.554846 3.119764 2.788374 3.465164 6 7 8 9 10 6 H 0.000000 7 H 1.805759 0.000000 8 H 3.055024 2.434822 0.000000 9 H 2.536735 2.633278 4.042950 0.000000 10 C 2.400552 2.478747 3.215320 1.074636 0.000000 11 C 2.763112 3.477128 3.574550 2.124228 1.376134 12 H 3.090934 2.536589 2.910703 1.804474 1.073405 13 C 3.429357 4.028594 3.185000 3.384234 2.413390 14 H 2.910299 4.043612 4.424751 2.434862 2.112318 15 H 4.156077 5.000358 4.043803 4.250648 3.372620 16 H 4.020855 4.171661 2.931919 3.758663 2.704602 11 12 13 14 15 11 C 0.000000 12 H 2.122974 0.000000 13 C 1.403509 2.705942 0.000000 14 H 1.075675 3.055194 2.131048 0.000000 15 H 2.135222 3.752733 1.076599 2.439371 0.000000 16 H 2.131447 2.554936 1.075471 3.057291 1.798549 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.2531 H2-C1-C4=118.3388 H3-C1-C4=118.0153 C1-C4-C5=120.5137 C4-C5-H6=119.6078 C4-C5-H7=119.6405 H6-C5-H7=114.3566 C1-C4-H8=117.923 C5-C4-H8=118.4674 C4-C5-H9=126.4264 H6-C5-H9= 80.7 H7-C5-H9= 86.0755 C4-C5-C10=101.1245 H6-C5-C10= 94.592 H7-C5-C10= 99.4971 H9-C5-C10= 25.3182 C5-C10-C11=101.1265 C5-C10-H12= 94.6 C11-C10-H12=119.6407 C10-C11-C13=120.5058 C10-C11-H14=118.4651 C13-C11-H14=117.9336 C11-C13-H15=118.2474 C11-C13-H16=117.9853 H15-C13-H16=113.3838 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956145 1.209559 -0.253647 2 1 0 -1.301161 2.125100 0.195587 3 1 0 -0.831873 1.280133 -1.319455 4 6 0 -1.412596 -0.006541 0.277700 5 6 0 -0.998066 -1.203429 -0.260100 6 1 0 -0.812141 -1.274827 -1.314910 7 1 0 -1.301244 -2.126733 0.200279 8 1 0 -1.804986 -0.002972 1.279278 9 1 0 1.301445 -2.126054 -0.199928 10 6 0 0.998288 -1.203265 0.259851 11 6 0 1.412628 -0.006166 -0.277756 12 1 0 0.812545 -1.275560 1.314589 13 6 0 0.955876 1.209746 0.254008 14 1 0 1.805012 -0.002396 -1.279303 15 1 0 1.301143 2.124592 -0.196450 16 1 0 0.831351 1.279301 1.319979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894088 4.0324745 2.4708134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7424544603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.620375260 A.U. after 13 cycles Convg = 0.4917D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721321 -0.011905957 -0.001621464 2 1 -0.000054602 0.000081172 -0.000037778 3 1 0.000094546 0.000374597 0.000140731 4 6 -0.001495885 0.000946669 -0.003007681 5 6 0.002532749 0.010672811 0.004754050 6 1 -0.000278312 -0.000411796 -0.000033652 7 1 -0.000040538 0.000092632 -0.000114100 8 1 -0.000134777 0.000097929 -0.000049284 9 1 0.000019630 0.000010058 -0.000669672 10 6 -0.000803699 -0.011899233 -0.000922033 11 6 -0.001730530 0.001204102 -0.002905595 12 1 0.000259779 0.000416824 0.000121691 13 6 0.002333092 0.010890015 0.004386613 14 1 0.000041007 -0.000028742 -0.000166901 15 1 -0.000167755 -0.000036830 0.000117159 16 1 0.000146617 -0.000504252 0.000007915 ------------------------------------------------------------------- Cartesian Forces: Max 0.011905957 RMS 0.003537876 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000038( 1) 3 H 1 0.000031( 2) 2 0.000111( 16) 4 C 1 0.004666( 3) 3 -0.000038( 17) 2 -0.000152( 30) 0 5 C 4 -0.004433( 4) 1 -0.010770( 18) 3 0.000660( 31) 0 6 H 5 -0.000213( 5) 4 0.000325( 19) 1 0.000743( 32) 0 7 H 5 0.000126( 6) 4 0.000128( 20) 1 0.000102( 33) 0 8 H 4 0.000109( 7) 1 0.000274( 21) 5 0.000024( 34) 0 9 H 5 0.000393( 8) 4 0.002535( 22) 1 -0.000154( 35) 0 10 C 5 -0.000189( 9) 4 -0.046421( 23) 1 -0.022224( 36) 0 11 C 10 -0.004497( 10) 5 -0.044349( 24) 4 0.001710( 37) 0 12 H 10 -0.000164( 11) 5 -0.000955( 25) 4 -0.000175( 38) 0 13 C 11 0.004656( 12) 10 -0.010928( 26) 5 -0.021422( 39) 0 14 H 11 0.000125( 13) 10 -0.000221( 27) 5 -0.000098( 40) 0 15 H 13 -0.000054( 14) 11 0.000313( 28) 10 -0.000231( 41) 0 16 H 13 -0.000103( 15) 11 0.000138( 29) 10 0.000916( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046421275 RMS 0.011345475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39274 B2 0.00300 0.39502 B3 0.00386 0.00347 0.48071 B4 0.00180 0.00225 0.09425 0.50761 B5 -0.00004 0.00057 0.00215 0.00454 0.39503 B6 0.00018 -0.00004 0.00062 0.00363 0.00300 B7 0.00111 -0.00033 0.00646 0.00620 -0.00033 B8 0.00010 0.00012 0.00410 -0.00420 0.00039 B9 0.00102 0.00074 -0.00860 0.03478 0.00079 B10 -0.00039 0.00247 0.02722 -0.08886 -0.00049 B11 -0.00003 0.00002 0.00141 -0.00049 -0.00041 B12 -0.00182 -0.00060 -0.07111 0.02722 0.00141 B13 -0.00006 0.00033 0.00007 -0.00019 0.00033 B14 0.00059 0.00068 -0.00182 -0.00039 -0.00003 B15 0.00068 -0.00041 -0.00060 0.00247 0.00002 A1 0.00265 0.02121 -0.03038 -0.02068 -0.00100 A2 -0.01788 0.02008 0.01235 -0.01379 0.00158 A3 0.01137 -0.00383 0.13926 0.07957 -0.00851 A4 -0.00058 0.00207 -0.00719 0.04612 0.00199 A5 0.00174 -0.00002 0.00643 0.04257 -0.01820 A6 -0.00157 0.00482 0.03986 -0.03747 -0.00437 A7 -0.00019 -0.00056 -0.01454 0.01023 0.00257 A8 0.00728 0.00961 0.20732 -0.04476 -0.00451 A9 0.00464 0.00933 0.14344 -0.19958 -0.00589 A10 0.00002 0.00023 0.01593 -0.02005 -0.00024 A11 0.00219 0.00178 -0.00971 -0.08656 -0.00056 A12 0.00024 -0.00004 0.00116 -0.00055 0.00040 A13 -0.00042 -0.00006 0.01083 0.00125 -0.00008 A14 -0.00021 0.00058 0.00204 -0.00246 -0.00019 D1 0.00823 -0.00036 0.02345 -0.03616 -0.00150 D2 -0.00268 -0.00249 -0.01160 -0.02777 -0.00278 D3 0.00018 0.00109 -0.01490 0.02609 0.01201 D4 -0.00030 0.00168 0.01085 -0.01680 -0.00952 D5 -0.00036 0.00042 -0.00229 0.00985 0.00184 D6 0.00004 0.00009 0.00368 -0.00474 -0.00022 D7 0.00195 0.00032 0.14838 -0.03720 -0.00569 D8 -0.00349 -0.00009 0.04201 -0.03640 -0.00439 D9 0.00004 -0.00012 -0.00023 -0.00149 0.00053 D10 0.00036 0.00603 0.09053 -0.13465 -0.00238 D11 0.00006 -0.00094 0.00098 0.00050 -0.00088 D12 -0.00030 0.00004 0.03667 0.00266 -0.00030 D13 -0.00004 -0.00006 -0.01339 0.00374 0.00016 B6 B7 B8 B9 B10 B6 0.39274 B7 0.00111 0.38877 B8 0.00053 0.00009 0.15924 B9 0.00080 -0.00014 -0.06474 0.18844 B10 -0.00065 -0.00019 -0.01083 0.04512 0.50761 B11 0.00068 0.00033 0.00017 0.00229 0.00454 B12 -0.00016 0.00007 0.00413 -0.00822 0.09425 B13 -0.00006 -0.00005 0.00082 -0.00041 0.00620 B14 0.00003 -0.00006 -0.00025 0.00154 0.00180 B15 -0.00003 0.00033 0.00070 0.00003 0.00225 A1 -0.00130 0.00170 -0.00030 -0.00369 0.00054 A2 -0.00194 0.00695 -0.00044 -0.00569 -0.00269 A3 0.00761 -0.02323 -0.00100 0.04549 -0.08613 A4 -0.01821 0.00534 -0.00029 -0.00632 0.00455 A5 0.00251 -0.00186 -0.00016 -0.00586 0.00103 A6 0.00133 0.00124 0.00054 -0.00088 0.00033 A7 0.00157 -0.00061 0.76660 -0.16102 0.06087 A8 -0.00334 0.00039 -0.77169 0.48240 -0.24441 A9 0.00147 -0.00017 -0.00102 0.34098 -0.08263 A10 0.00002 0.00102 0.00095 0.03384 -0.04219 A11 0.00018 0.00016 -0.00447 0.05279 0.11654 A12 -0.00025 0.00000 -0.00109 0.00015 0.03903 A13 -0.00006 0.00021 0.00073 -0.00580 -0.00337 A14 0.00003 -0.00016 0.00028 -0.00722 -0.00468 D1 0.00110 -0.00072 -0.00113 -0.01471 0.00297 D2 0.00012 -0.00049 0.00008 0.01830 0.00639 D3 0.01059 0.00069 0.00304 -0.03697 0.01715 D4 -0.00790 -0.00020 -0.00186 0.01725 -0.00862 D5 -0.00081 0.00622 -0.00010 -0.00166 -0.00064 D6 -0.00056 0.00063 -0.03536 0.01494 0.05856 D7 -0.00104 0.00005 0.02865 0.14224 -0.20124 D8 0.00097 0.00149 -0.00074 -0.00234 -0.03757 D9 -0.00021 0.00015 -0.00089 -0.00499 0.03492 D10 -0.00017 0.00124 0.00523 0.12310 -0.03461 D11 -0.00002 -0.00001 0.00781 -0.00755 0.00195 D12 -0.00018 -0.00036 -0.00102 -0.01343 -0.03891 D13 0.00003 0.00090 0.00074 0.03229 0.01114 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00215 0.48071 B13 -0.00033 0.00646 0.38877 B14 -0.00004 0.00386 0.00111 0.39274 B15 0.00057 0.00347 -0.00033 0.00300 0.39502 A1 -0.00011 0.01300 -0.00039 0.00018 0.00007 A2 -0.00021 0.00425 -0.00044 0.00005 0.00064 A3 -0.00077 -0.01097 0.00016 0.00195 0.00199 A4 0.00058 -0.00497 -0.00016 0.00004 -0.00018 A5 -0.00006 -0.00197 0.00021 -0.00006 -0.00008 A6 -0.00004 -0.00146 0.00000 -0.00025 0.00040 A7 0.01444 -0.00929 0.00341 0.00207 -0.00250 A8 -0.02074 0.13926 -0.00427 0.00249 0.01154 A9 -0.00781 0.20602 -0.00141 0.00640 0.00885 A10 -0.01368 0.01839 -0.00234 -0.00002 -0.00181 A11 -0.00407 0.10145 -0.02323 0.01277 -0.00828 A12 0.00482 -0.03838 0.00123 0.00133 -0.00437 A13 -0.00002 0.03935 -0.00186 0.00252 -0.01820 A14 0.00207 0.04361 0.00534 -0.01821 0.00199 D1 -0.00030 0.03779 -0.00021 -0.00047 0.00001 D2 -0.00014 0.02329 0.00054 -0.00034 -0.00001 D3 0.00006 -0.01325 -0.00090 -0.00003 -0.00016 D4 -0.00004 0.00917 0.00036 0.00018 0.00030 D5 0.00094 -0.00057 0.00001 0.00002 0.00088 D6 -0.03838 0.01903 -0.00344 0.00268 0.00125 D7 0.03511 0.07656 0.00522 -0.00242 0.00371 D8 -0.02208 0.05197 -0.00531 -0.00136 -0.00123 D9 -0.00218 -0.00177 0.00483 -0.00061 0.00160 D10 -0.00300 0.15778 0.00739 0.00105 0.00502 D11 -0.00042 -0.00978 -0.00622 0.00081 -0.00184 D12 -0.00168 0.00497 0.00020 0.00790 0.00952 D13 -0.00109 -0.01657 -0.00069 -0.01059 -0.01201 A1 A2 A3 A4 A5 A1 0.25974 A2 0.11774 0.28599 A3 -0.05806 -0.02167 0.64994 A4 -0.00126 0.00084 -0.01931 0.26425 A5 -0.00536 -0.00459 0.03546 0.09129 0.26273 A6 0.00446 0.02302 0.13974 -0.02219 0.00600 A7 0.00064 0.00163 0.00535 -0.00030 -0.00170 A8 -0.05723 -0.04360 0.22281 0.03192 0.01972 A9 -0.02900 -0.04920 -0.04863 0.02247 -0.00073 A10 -0.00145 -0.00219 -0.01028 -0.00292 0.00285 A11 -0.00180 0.00900 -0.00901 0.00154 -0.00186 A12 0.00013 0.00077 0.00250 -0.00078 0.00067 A13 -0.00166 -0.00216 -0.00799 0.00031 0.00043 A14 0.00100 0.00134 0.00584 0.00049 0.00031 D1 -0.02511 -0.05845 -0.09715 -0.00123 0.00172 D2 0.03588 -0.03153 -0.11279 -0.00268 -0.00125 D3 0.00102 0.00155 0.00296 -0.01485 -0.05217 D4 -0.00282 -0.00029 -0.01066 0.05150 0.01982 D5 0.00483 -0.01076 -0.03143 -0.00454 0.00414 D6 -0.00032 -0.00048 -0.00712 -0.00168 0.00307 D7 -0.01573 -0.05839 -0.01982 -0.00878 0.02201 D8 0.01436 -0.04320 -0.24194 0.00190 0.00027 D9 -0.00009 -0.00012 -0.00098 -0.00034 0.00013 D10 -0.00837 -0.04232 -0.19217 0.00497 0.00019 D11 0.00003 0.00104 0.00278 0.00079 0.00009 D12 -0.00218 -0.00021 -0.01438 0.00101 0.00072 D13 0.00176 -0.00262 -0.02141 -0.00137 -0.00032 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00049 5.93699 A8 0.00477 -5.91625 6.89778 A9 0.00088 -0.04740 0.48611 0.91481 A10 -0.00114 -0.03456 -0.00810 -0.00327 0.19518 A11 -0.00313 0.05334 -0.09625 0.20450 -0.00845 A12 0.00037 -0.00575 0.00375 -0.00991 -0.00652 A13 0.00067 0.00808 -0.03223 -0.05654 -0.00029 A14 -0.00078 -0.00419 -0.03893 -0.03582 -0.00169 D1 -0.00046 0.00272 -0.18097 -0.08586 -0.00290 D2 0.00095 -0.00107 -0.04299 0.07979 0.00097 D3 -0.00881 -0.01002 0.09859 0.03366 -0.00746 D4 -0.00456 0.00788 -0.08625 -0.01910 -0.00668 D5 -0.02716 0.00001 -0.00316 -0.00264 0.00013 D6 -0.00061 -0.14640 0.14615 -0.09482 0.06617 D7 0.00327 0.16563 0.10960 0.27087 -0.07260 D8 0.00447 0.13873 -0.18515 -0.04660 0.04837 D9 0.00010 -0.10404 0.11892 -0.03095 -0.00460 D10 0.00291 -0.01326 0.21903 0.27155 -0.03411 D11 -0.00030 -0.02418 0.02648 -0.00203 -0.02619 D12 0.00072 0.00490 -0.08518 -0.17272 -0.00163 D13 0.00081 -0.00346 0.16282 0.13140 0.00717 A11 A12 A13 A14 D1 A11 0.65134 A12 0.14119 0.29825 A13 -0.00208 0.00600 0.26273 A14 -0.01502 -0.02219 0.09129 0.26424 D1 -0.01756 -0.00096 0.00012 0.00020 0.15259 D2 -0.03733 -0.00165 0.00174 -0.00191 0.10856 D3 0.00801 -0.00081 0.00032 0.00137 0.00179 D4 -0.00441 -0.00072 -0.00072 -0.00101 -0.00226 D5 -0.00191 0.00030 -0.00009 -0.00079 0.01692 D6 0.04374 -0.00791 0.00995 0.00189 -0.00015 D7 -0.24003 0.00522 -0.01443 -0.04127 -0.03602 D8 -0.21779 -0.02830 0.02757 -0.04164 0.05952 D9 -0.00195 0.01788 0.00029 0.00117 0.00019 D10 -0.06373 -0.03255 -0.00192 -0.05555 -0.02050 D11 0.03166 0.02716 -0.00414 0.00454 -0.00016 D12 -0.10431 0.00456 -0.01983 -0.05150 -0.00437 D13 -0.00249 0.00881 0.05218 0.01485 0.00676 D2 D3 D4 D5 D6 D2 0.22474 D3 -0.00435 0.15260 D4 -0.00121 -0.03252 0.13720 D5 0.03700 -0.01957 -0.01552 0.09907 D6 0.00109 0.00072 -0.00237 0.00012 0.88663 D7 0.16810 -0.07265 -0.07559 -0.00516 -0.89407 D8 0.18317 -0.00875 0.00559 -0.00262 0.25318 D9 -0.00007 0.00032 -0.00273 -0.00098 0.22436 D10 0.09631 0.01770 -0.01249 -0.00285 0.00542 D11 0.00003 -0.00042 -0.00010 -0.00177 0.00251 D12 0.00174 0.00250 -0.00198 -0.00010 -0.00426 D13 0.01244 -0.00329 0.00250 -0.00042 0.00121 D7 D8 D9 D10 D11 D7 1.57942 D8 0.16861 0.93923 D9 -0.22234 -0.14016 0.26474 D10 0.26891 0.41820 0.00532 0.62004 D11 0.00158 -0.00037 0.00323 -0.05812 0.09907 D12 -0.01688 0.05508 -0.00215 -0.02247 -0.01552 D13 0.11656 0.12689 0.00108 0.22117 -0.01956 D12 D13 D12 0.13720 D13 -0.03253 0.15259 ANGLE THETA= 144.38806 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 34 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03447 0.00007 0.00000 0.00012 0.00012 2.03460 B2 2.03211 -0.00002 0.00000 -0.00005 -0.00005 2.03206 B3 2.65207 -0.00008 0.00000 -0.00009 -0.00009 2.65199 B4 2.60042 -0.00011 0.00000 -0.00026 -0.00026 2.60016 B5 2.02852 -0.00015 0.00000 -0.00025 -0.00025 2.02827 B6 2.03210 0.00007 0.00000 0.00016 0.00016 2.03226 B7 2.03279 0.00013 0.00000 0.00023 0.00023 2.03301 B8 4.68355 0.00038 0.00000 0.00058 0.00058 4.68413 B9 3.89842 0.00002 0.00000 0.00000 0.00000 3.89842 B10 2.60052 -0.00024 0.00000 -0.00034 -0.00034 2.60017 B11 2.02844 -0.00011 0.00000 -0.00017 -0.00017 2.02827 B12 2.65225 -0.00013 0.00000 -0.00022 -0.00022 2.65203 B13 2.03273 0.00015 0.00000 0.00028 0.00028 2.03301 B14 2.03448 0.00005 0.00000 0.00012 0.00012 2.03459 B15 2.03235 -0.00016 0.00000 -0.00026 -0.00026 2.03208 A1 1.97664 0.00021 0.00000 0.00052 0.00052 1.97716 A2 2.05976 0.00006 0.00000 0.00000 0.00000 2.05976 A3 2.10336 -0.00002 0.00000 -0.00007 -0.00007 2.10329 A4 2.08755 0.00021 0.00000 0.00050 0.00050 2.08805 A5 2.08812 0.00017 0.00000 0.00035 0.00035 2.08847 A6 2.05815 0.00002 0.00000 0.00006 0.00006 2.05820 A7 2.20656 0.00056 0.00000 0.00030 0.00030 2.20686 A8 1.76496 -0.00019 0.00000 0.00004 0.00004 1.76499 A9 1.76499 0.00006 0.00000 0.00002 0.00002 1.76501 A10 1.65108 0.00005 0.00000 0.00008 0.00008 1.65117 A11 2.10322 -0.00003 0.00000 0.00001 0.00001 2.10323 A12 2.06761 0.00002 0.00000 0.00003 0.00003 2.06764 A13 2.06381 0.00019 0.00000 0.00040 0.00040 2.06420 A14 2.05923 0.00018 0.00000 0.00040 0.00040 2.05963 D1 2.52154 -0.00004 0.00000 -0.00011 -0.00011 2.52144 D2 0.65410 0.00003 0.00000 0.00006 0.00006 0.65417 D3 -0.59191 -0.00013 0.00000 -0.00037 -0.00037 -0.59229 D4 3.06706 0.00007 0.00000 0.00013 0.00013 3.06719 D5 2.78918 0.00000 0.00000 -0.00007 -0.00007 2.78911 D6 1.16837 0.00003 0.00000 0.00004 0.00004 1.16840 D7 1.18595 0.00005 0.00000 -0.00001 -0.00001 1.18594 D8 -0.96214 -0.00005 0.00000 -0.00003 -0.00003 -0.96217 D9 1.15725 0.00009 0.00000 0.00019 0.00019 1.15743 D10 1.18601 0.00004 0.00000 -0.00004 -0.00004 1.18596 D11 -1.60135 0.00003 0.00000 0.00006 0.00006 -1.60130 D12 -3.13862 -0.00004 0.00000 -0.00002 -0.00002 -3.13864 D13 0.65362 0.00016 0.00000 0.00043 0.00043 0.65404 Item Value Threshold Pt 2 Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in energy=-6.782952D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.076663( 1) 3 3 H 1 1.075322( 2) 2 113.283( 16) 4 4 C 1 1.403371( 3) 3 118.015( 17) 2 144.468( 30) 0 5 5 C 4 1.375946( 4) 1 120.510( 18) 3 37.481( 31) 0 6 6 H 5 1.073316( 5) 4 119.636( 19) 1 -33.936( 32) 0 7 7 H 5 1.075424( 6) 4 119.660( 20) 1 175.737( 33) 0 8 8 H 4 1.075825( 7) 1 117.926( 21) 5 159.804( 34) 0 9 9 H 5 2.478736( 8) 4 126.444( 22) 1 66.945( 35) 0 10 10 C 5 2.062955( 9) 4 101.127( 23) 1 67.949( 36) 0 11 11 C 10 1.375951( 10) 5 101.128( 24) 4 -55.128( 37) 0 12 12 H 10 1.073314( 11) 5 94.605( 25) 4 66.316( 38) 0 13 13 C 11 1.403392( 12) 10 120.506( 26) 5 67.951( 39) 0 14 14 H 11 1.075823( 13) 10 118.467( 27) 5 -91.747( 40) 0 15 15 H 13 1.076661( 14) 11 118.270( 28) 10 -179.831( 41) 0 16 16 H 13 1.075332( 15) 11 118.008( 29) 10 37.474( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076663 3 1 0 0.987753 0.000000 -0.425044 4 6 0 -1.004017 0.720017 -0.665564 5 6 0 -1.048764 0.748190 -2.040494 6 1 0 -0.134073 0.730304 -2.601767 7 1 0 -1.862649 1.246419 -2.536373 8 1 0 -1.898486 0.960606 -0.118353 9 1 0 -1.534281 -1.166877 -3.537465 10 6 0 -1.540500 -1.210242 -2.463016 11 6 0 -0.538782 -1.883937 -1.802761 12 1 0 -2.518348 -1.150068 -2.024614 13 6 0 -0.479708 -1.876960 -0.400630 14 1 0 0.358896 -2.126680 -2.343726 15 1 0 0.321084 -2.413779 0.078699 16 1 0 -1.405983 -1.918150 0.144031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076663 0.000000 3 H 1.075322 1.797437 0.000000 4 C 1.403371 2.135844 2.131530 0.000000 5 C 2.413153 3.372885 2.704970 1.375946 0.000000 6 H 2.705645 3.752621 2.555379 2.122685 1.073316 7 H 3.384702 4.251711 3.759795 2.124682 1.075424 8 H 2.130967 2.440302 3.057319 1.075825 2.112291 9 H 4.028558 5.000579 4.172459 3.476976 2.478736 10 C 3.147106 4.045634 3.465556 2.691570 2.062955 11 C 2.662602 3.482899 2.788840 2.879277 2.691596 12 H 3.429839 4.157240 4.021693 2.763590 2.400690 13 C 1.978283 2.436287 2.382649 2.662589 3.147124 14 H 3.185063 4.043592 2.932502 3.574555 3.215328 15 H 2.436312 2.631607 2.554317 3.482886 4.045431 16 H 2.382610 2.554582 3.119794 2.788717 3.465418 6 7 8 9 10 6 H 0.000000 7 H 1.805167 0.000000 8 H 3.055085 2.435117 0.000000 9 H 2.536811 2.633250 4.043409 0.000000 10 C 2.400627 2.478778 3.215304 1.075342 0.000000 11 C 2.763414 3.477059 3.574556 2.124710 1.375951 12 H 3.090901 2.536727 2.910842 1.804824 1.073314 13 C 3.429621 4.028575 3.185026 3.384683 2.413137 14 H 2.910664 4.043535 4.424862 2.435232 2.112297 15 H 4.156601 5.000434 4.043735 4.251328 3.372583 16 H 4.021377 4.172242 2.932344 3.759559 2.704797 11 12 13 14 15 11 C 0.000000 12 H 2.122843 0.000000 13 C 1.403392 2.705873 0.000000 14 H 1.075823 3.055182 2.131018 0.000000 15 H 2.135414 3.752767 1.076661 2.439672 0.000000 16 H 2.131480 2.555450 1.075332 3.057322 1.797964 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.2829 H2-C1-C4=118.3113 H3-C1-C4=118.0154 C1-C4-C5=120.5096 C4-C5-H6=119.6363 C4-C5-H7=119.6604 H6-C5-H7=114.3023 C1-C4-H8=117.9264 C5-C4-H8=118.4669 C4-C5-H9=126.4435 H6-C5-H9= 80.6908 H7-C5-H9= 86.0564 C4-C5-C10=101.1266 H6-C5-C10= 94.6008 H7-C5-C10= 99.4959 H9-C5-C10= 25.3332 C5-C10-C11=101.1278 C5-C10-H12= 94.6048 C11-C10-H12=119.651 C10-C11-C13=120.5063 C10-C11-H14=118.4671 C13-C11-H14=117.9295 C11-C13-H15=118.2702 C11-C13-H16=118.0084 H15-C13-H16=113.3334 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956176 1.209466 -0.253754 2 1 0 -1.301270 2.124826 0.195944 3 1 0 -0.831966 1.279953 -1.319550 4 6 0 -1.412597 -0.006547 0.277700 5 6 0 -0.998042 -1.203316 -0.259994 6 1 0 -0.812337 -1.275346 -1.314666 7 1 0 -1.301096 -2.126883 0.200137 8 1 0 -1.804976 -0.002955 1.279411 9 1 0 1.301562 -2.126553 -0.200087 10 6 0 0.998327 -1.203074 0.259907 11 6 0 1.412603 -0.006167 -0.277709 12 1 0 0.812721 -1.275524 1.314565 13 6 0 0.955862 1.209682 0.253900 14 1 0 1.804982 -0.002413 -1.279417 15 1 0 1.300932 2.124773 -0.196359 16 1 0 0.831578 1.279852 1.319718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898181 4.0324894 2.4709122 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7463375588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.620376505 A.U. after 8 cycles Convg = 0.7396D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792544 -0.011918935 -0.001518661 2 1 0.000015292 0.000066510 -0.000085879 3 1 0.000113594 0.000369731 0.000168063 4 6 -0.001587601 0.000970163 -0.002930189 5 6 0.002381708 0.010777950 0.004545104 6 1 -0.000143677 -0.000466660 -0.000023828 7 1 -0.000050272 0.000059684 -0.000027132 8 1 -0.000056938 0.000075168 -0.000089571 9 1 0.000033965 -0.000024083 -0.000148807 10 6 -0.000886840 -0.011801920 -0.001569537 11 6 -0.001510442 0.001102348 -0.002971656 12 1 0.000203860 0.000429793 0.000164484 13 6 0.002469203 0.010836152 0.004563257 14 1 -0.000050388 -0.000002690 -0.000115889 15 1 -0.000148692 -0.000017303 0.000031932 16 1 0.000009772 -0.000455908 0.000008306 ------------------------------------------------------------------- Cartesian Forces: Max 0.011918935 RMS 0.003534709 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000086( 1) 3 H 1 0.000038( 2) 2 -0.000031( 16) 4 C 1 0.004735( 3) 3 -0.000101( 17) 2 -0.000124( 30) 0 5 C 4 -0.004314( 4) 1 -0.010711( 18) 3 0.000635( 31) 0 6 H 5 -0.000102( 5) 4 0.000162( 19) 1 0.000831( 32) 0 7 H 5 0.000078( 6) 4 -0.000020( 20) 1 0.000044( 33) 0 8 H 4 0.000019( 7) 1 0.000260( 21) 5 0.000025( 34) 0 9 H 5 0.000102( 8) 4 0.000504( 22) 1 -0.000165( 35) 0 10 C 5 -0.000129( 9) 4 -0.044429( 23) 1 -0.022286( 36) 0 11 C 10 -0.004325( 10) 5 -0.044382( 24) 4 0.001637( 37) 0 12 H 10 -0.000094( 11) 5 -0.000982( 25) 4 -0.000201( 38) 0 13 C 11 0.004749( 12) 10 -0.010907( 26) 5 -0.021472( 39) 0 14 H 11 0.000017( 13) 10 -0.000229( 27) 5 -0.000098( 40) 0 15 H 13 -0.000088( 14) 11 0.000155( 28) 10 -0.000178( 41) 0 16 H 13 0.000013( 15) 11 0.000001( 29) 10 0.000818( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.044429378 RMS 0.011152012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39272 B2 0.00301 0.39502 B3 0.00415 0.00341 0.47989 B4 0.00143 0.00227 0.09421 0.50944 B5 -0.00001 0.00053 0.00153 0.00544 0.39504 B6 0.00016 -0.00002 0.00090 0.00326 0.00301 B7 0.00106 -0.00030 0.00701 0.00554 -0.00027 B8 -0.00018 0.00025 0.00607 -0.00606 0.00087 B9 0.00135 0.00068 -0.00944 0.03456 0.00007 B10 -0.00083 0.00249 0.02703 -0.08640 0.00062 B11 -0.00001 -0.00001 0.00103 0.00007 -0.00040 B12 -0.00140 -0.00069 -0.07227 0.02709 0.00050 B13 -0.00011 0.00037 0.00071 -0.00101 0.00038 B14 0.00057 0.00069 -0.00160 -0.00062 0.00001 B15 0.00079 -0.00046 -0.00139 0.00323 -0.00017 A1 0.00254 0.02126 -0.02946 -0.02165 -0.00083 A2 -0.01807 0.02012 0.01298 -0.01391 0.00197 A3 0.01114 -0.00382 0.13933 0.08060 -0.00794 A4 -0.00060 0.00212 -0.00631 0.04477 0.00194 A5 0.00173 0.00002 0.00722 0.04132 -0.01827 A6 -0.00156 0.00483 0.03993 -0.03759 -0.00439 A7 0.00155 -0.00021 -0.00670 -0.01107 -0.00257 A8 0.00483 0.00938 0.20080 -0.02225 0.00221 A9 0.00402 0.00943 0.14459 -0.19850 -0.00450 A10 -0.00001 0.00024 0.01612 -0.02021 -0.00018 A11 0.00186 0.00182 -0.00930 -0.08565 0.00019 A12 0.00022 -0.00004 0.00123 -0.00058 0.00044 A13 -0.00055 0.00001 0.01187 0.00020 0.00013 A14 -0.00039 0.00065 0.00305 -0.00323 0.00015 D1 0.00816 -0.00036 0.02343 -0.03576 -0.00132 D2 -0.00259 -0.00250 -0.01162 -0.02818 -0.00300 D3 0.00042 0.00103 -0.01575 0.02631 0.01151 D4 -0.00057 0.00174 0.01159 -0.01669 -0.00893 D5 -0.00035 0.00042 -0.00231 0.00983 0.00182 D6 0.00022 0.00007 0.00344 -0.00525 -0.00065 D7 0.00168 0.00037 0.14913 -0.03713 -0.00511 D8 -0.00320 -0.00011 0.04193 -0.03767 -0.00509 D9 0.00005 -0.00011 -0.00010 -0.00173 0.00051 D10 0.00010 0.00609 0.09121 -0.13450 -0.00182 D11 0.00009 -0.00095 0.00093 0.00045 -0.00094 D12 -0.00045 0.00005 0.03665 0.00346 0.00009 D13 0.00012 -0.00005 -0.01312 0.00254 -0.00026 B6 B7 B8 B9 B10 B6 0.39272 B7 0.00106 0.38866 B8 0.00026 -0.00051 0.15656 B9 0.00112 0.00049 -0.06253 0.18760 B10 -0.00110 -0.00099 -0.01300 0.04468 0.51090 B11 0.00069 0.00037 0.00047 0.00184 0.00524 B12 0.00026 0.00088 0.00700 -0.00940 0.09387 B13 -0.00010 -0.00016 0.00018 0.00033 0.00521 B14 0.00000 -0.00012 -0.00052 0.00178 0.00152 B15 0.00008 0.00056 0.00175 -0.00085 0.00313 A1 -0.00140 0.00146 -0.00143 -0.00265 -0.00061 A2 -0.00212 0.00659 -0.00180 -0.00503 -0.00274 A3 0.00737 -0.02366 -0.00227 0.04546 -0.08473 A4 -0.01822 0.00527 -0.00092 -0.00529 0.00287 A5 0.00251 -0.00191 -0.00068 -0.00493 -0.00053 A6 0.00134 0.00124 0.00051 -0.00080 0.00017 A7 0.00340 0.00225 0.77081 -0.15090 0.03350 A8 -0.00587 -0.00379 -0.78033 0.47352 -0.21515 A9 0.00086 -0.00134 -0.00489 0.34206 -0.08097 A10 -0.00002 0.00096 0.00067 0.03405 -0.04237 A11 -0.00015 -0.00044 -0.00638 0.05312 0.11782 A12 -0.00026 -0.00003 -0.00123 0.00022 0.03901 A13 -0.00018 -0.00007 -0.00059 -0.00463 -0.00462 A14 -0.00014 -0.00053 -0.00128 -0.00611 -0.00554 D1 0.00103 -0.00086 -0.00150 -0.01477 0.00351 D2 0.00021 -0.00032 0.00055 0.01832 0.00583 D3 0.01082 0.00116 0.00480 -0.03787 0.01730 D4 -0.00817 -0.00073 -0.00374 0.01801 -0.00834 D5 -0.00080 0.00624 -0.00004 -0.00168 -0.00066 D6 -0.00038 0.00098 -0.03426 0.01475 0.05783 D7 -0.00130 -0.00047 0.02682 0.14300 -0.20102 D8 0.00126 0.00203 0.00080 -0.00230 -0.03931 D9 -0.00020 0.00016 -0.00093 -0.00483 0.03462 D10 -0.00043 0.00074 0.00349 0.12378 -0.03429 D11 0.00001 0.00004 0.00797 -0.00759 0.00187 D12 -0.00034 -0.00064 -0.00181 -0.01353 -0.03784 D13 0.00019 0.00117 0.00140 0.03268 0.00957 B11 B12 B13 B14 B15 B11 0.39504 B12 0.00158 0.47908 B13 -0.00030 0.00740 0.38866 B14 -0.00001 0.00418 0.00105 0.39271 B15 0.00046 0.00233 -0.00008 0.00310 0.39461 A1 -0.00001 0.01434 -0.00064 0.00007 0.00052 A2 0.00004 0.00515 -0.00086 -0.00009 0.00118 A3 -0.00041 -0.01091 -0.00037 0.00180 0.00250 A4 0.00055 -0.00366 -0.00020 -0.00001 0.00005 A5 -0.00010 -0.00080 0.00019 -0.00010 0.00012 A6 -0.00005 -0.00136 0.00001 -0.00025 0.00041 A7 0.01117 0.00272 0.00729 0.00286 -0.00434 A8 -0.01647 0.12906 -0.00972 0.00120 0.01514 A9 -0.00695 0.20761 -0.00278 0.00597 0.01039 A10 -0.01365 0.01867 -0.00242 -0.00005 -0.00170 A11 -0.00360 0.10198 -0.02395 0.01255 -0.00751 A12 0.00485 -0.03828 0.00119 0.00132 -0.00432 A13 0.00011 0.04086 -0.00216 0.00239 -0.01769 A14 0.00228 0.04508 0.00493 -0.01837 0.00260 D1 -0.00018 0.03774 -0.00038 -0.00051 0.00016 D2 -0.00028 0.02328 0.00074 -0.00028 -0.00021 D3 -0.00025 -0.01446 -0.00036 0.00016 -0.00086 D4 0.00033 0.01022 -0.00026 -0.00002 0.00104 D5 0.00093 -0.00060 0.00003 0.00002 0.00085 D6 -0.03865 0.01872 -0.00303 0.00281 0.00081 D7 0.03547 0.07761 0.00462 -0.00262 0.00443 D8 -0.02253 0.05192 -0.00466 -0.00117 -0.00185 D9 -0.00220 -0.00158 0.00485 -0.00061 0.00161 D10 -0.00265 0.15873 0.00681 0.00086 0.00572 D11 -0.00046 -0.00983 -0.00616 0.00083 -0.00190 D12 -0.00144 0.00490 -0.00015 0.00781 0.00984 D13 -0.00136 -0.01615 -0.00034 -0.01050 -0.01228 A1 A2 A3 A4 A5 A1 0.25927 A2 0.11712 0.28552 A3 -0.05871 -0.02181 0.65051 A4 -0.00147 0.00028 -0.02017 0.26437 A5 -0.00553 -0.00509 0.03467 0.09143 0.26288 A6 0.00446 0.02298 0.13967 -0.02216 0.00603 A7 0.00386 -0.00261 -0.00748 0.00782 0.00607 A8 -0.06258 -0.04047 0.23618 0.02150 0.00987 A9 -0.03086 -0.05017 -0.04816 0.02045 -0.00256 A10 -0.00158 -0.00233 -0.01039 -0.00300 0.00278 A11 -0.00274 0.00861 -0.00855 0.00044 -0.00288 A12 0.00007 0.00071 0.00248 -0.00083 0.00063 A13 -0.00221 -0.00287 -0.00870 0.00004 0.00021 A14 0.00032 0.00063 0.00529 0.00003 -0.00008 D1 -0.02531 -0.05847 -0.09692 -0.00151 0.00146 D2 0.03612 -0.03148 -0.11302 -0.00235 -0.00095 D3 0.00183 0.00218 0.00318 -0.01414 -0.05155 D4 -0.00370 -0.00087 -0.01068 0.05064 0.01905 D5 0.00486 -0.01074 -0.03144 -0.00451 0.00417 D6 0.00022 -0.00026 -0.00738 -0.00104 0.00365 D7 -0.01658 -0.05896 -0.01987 -0.00961 0.02127 D8 0.01516 -0.04304 -0.24265 0.00295 0.00125 D9 -0.00010 -0.00020 -0.00112 -0.00029 0.00018 D10 -0.00919 -0.04285 -0.19217 0.00416 -0.00054 D11 0.00011 0.00108 0.00275 0.00088 0.00017 D12 -0.00260 -0.00025 -0.01393 0.00043 0.00018 D13 0.00214 -0.00272 -0.02211 -0.00073 0.00028 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00038 6.11833 A8 0.00372 -6.12391 7.13036 A9 0.00072 -0.07054 0.50804 0.91376 A10 -0.00114 -0.03443 -0.00865 -0.00364 0.19515 A11 -0.00322 0.03906 -0.08206 0.20442 -0.00863 A12 0.00037 -0.00606 0.00393 -0.01003 -0.00653 A13 0.00066 0.01127 -0.03779 -0.05863 -0.00043 A14 -0.00081 -0.00415 -0.04112 -0.03770 -0.00185 D1 -0.00048 -0.00185 -0.17611 -0.08560 -0.00293 D2 0.00098 0.00395 -0.04824 0.07958 0.00102 D3 -0.00876 -0.00504 0.09515 0.03500 -0.00728 D4 -0.00462 -0.00011 -0.07941 -0.02010 -0.00686 D5 -0.02716 0.00034 -0.00346 -0.00261 0.00013 D6 -0.00055 -0.13827 0.13809 -0.09476 0.06627 D7 0.00320 0.15814 0.11591 0.26984 -0.07277 D8 0.00456 0.15452 -0.20162 -0.04720 0.04850 D9 0.00010 -0.10238 0.11689 -0.03126 -0.00461 D10 0.00284 -0.02108 0.22583 0.27067 -0.03428 D11 -0.00030 -0.02311 0.02544 -0.00200 -0.02617 D12 0.00067 -0.00430 -0.07544 -0.17224 -0.00169 D13 0.00087 0.00831 0.14988 0.13036 0.00722 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14114 0.29825 A13 -0.00312 0.00593 0.26208 A14 -0.01591 -0.02226 0.09050 0.26337 D1 -0.01736 -0.00097 -0.00010 0.00005 0.15268 D2 -0.03752 -0.00164 0.00201 -0.00171 0.10847 D3 0.00855 -0.00074 0.00123 0.00229 0.00182 D4 -0.00475 -0.00079 -0.00171 -0.00196 -0.00222 D5 -0.00190 0.00031 -0.00005 -0.00076 0.01692 D6 0.04362 -0.00788 0.01055 0.00240 -0.00027 D7 -0.24039 0.00516 -0.01539 -0.04220 -0.03600 D8 -0.21837 -0.02827 0.02844 -0.04097 0.05924 D9 -0.00213 0.01788 0.00027 0.00112 0.00014 D10 -0.06400 -0.03261 -0.00284 -0.05643 -0.02046 D11 0.03165 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10391 0.00455 -0.02028 -0.05182 -0.00420 D13 -0.00320 0.00881 0.05258 0.01507 0.00650 D2 D3 D4 D5 D6 D2 0.22484 D3 -0.00443 0.15176 D4 -0.00121 -0.03174 0.13652 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00119 0.00040 -0.00218 0.00011 0.88669 D7 0.16811 -0.07188 -0.07626 -0.00514 -0.89386 D8 0.18345 -0.00901 0.00561 -0.00261 0.25350 D9 -0.00001 0.00042 -0.00285 -0.00097 0.22446 D10 0.09630 0.01842 -0.01310 -0.00283 0.00558 D11 0.00004 -0.00047 -0.00007 -0.00177 0.00251 D12 0.00156 0.00258 -0.00193 -0.00011 -0.00449 D13 0.01272 -0.00320 0.00221 -0.00041 0.00161 D7 D8 D9 D10 D11 D7 1.57875 D8 0.16866 0.94010 D9 -0.22246 -0.13998 0.26475 D10 0.26830 0.41818 0.00520 0.61950 D11 0.00162 -0.00033 0.00324 -0.05809 0.09907 D12 -0.01684 0.05453 -0.00225 -0.02240 -0.01555 D13 0.11630 0.12775 0.00120 0.22088 -0.01951 D12 D13 D12 0.13755 D13 -0.03304 0.15330 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.62488 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 34 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03460 0.00000 0.00000 0.00000 0.00000 2.03460 B2 2.03206 0.00000 0.00000 0.00000 0.00000 2.03206 B3 2.65199 0.00000 0.00000 -0.00001 -0.00001 2.65198 B4 2.60016 0.00000 0.00000 0.00000 0.00001 2.60017 B5 2.02827 0.00000 0.00000 0.00000 0.00000 2.02828 B6 2.03226 0.00000 0.00000 0.00000 0.00000 2.03226 B7 2.03301 0.00000 0.00000 0.00000 0.00000 2.03301 B8 4.68413 0.00000 -0.00001 0.00005 0.00005 4.68418 B9 3.89842 0.00000 -0.00001 0.00000 0.00000 3.89842 B10 2.60017 0.00001 0.00000 0.00001 0.00001 2.60018 B11 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 B12 2.65203 0.00000 0.00000 -0.00001 -0.00001 2.65202 B13 2.03301 0.00000 0.00000 0.00000 0.00000 2.03301 B14 2.03459 0.00000 0.00000 0.00000 0.00000 2.03459 B15 2.03208 0.00000 0.00000 0.00000 0.00000 2.03208 A1 1.97716 0.00000 0.00000 0.00000 0.00000 1.97716 A2 2.05976 0.00000 0.00000 0.00001 0.00001 2.05976 A3 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A4 2.08805 0.00000 -0.00001 0.00000 0.00000 2.08804 A5 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A6 2.05820 0.00000 0.00000 0.00000 0.00000 2.05821 A7 2.20686 -0.00002 0.00000 -0.00001 -0.00001 2.20684 A8 1.76499 0.00000 0.00000 0.00000 0.00000 1.76499 A9 1.76501 -0.00001 0.00000 0.00000 0.00000 1.76501 A10 1.65117 0.00000 0.00000 0.00000 0.00000 1.65117 A11 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A12 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 A13 2.06420 0.00000 0.00000 0.00001 0.00000 2.06421 A14 2.05963 0.00000 0.00000 0.00001 0.00001 2.05964 D1 2.52144 0.00000 0.00001 0.00000 0.00001 2.52145 D2 0.65417 0.00000 0.00000 0.00000 -0.00001 0.65416 D3 -0.59229 0.00000 0.00000 -0.00001 -0.00001 -0.59230 D4 3.06719 0.00000 0.00000 0.00001 0.00001 3.06720 D5 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 D6 1.16840 0.00000 0.00000 0.00000 0.00000 1.16840 D7 1.18594 0.00000 0.00000 0.00000 0.00000 1.18594 D8 -0.96217 0.00000 0.00000 0.00000 0.00000 -0.96217 D9 1.15743 0.00000 0.00000 0.00000 0.00000 1.15743 D10 1.18596 0.00000 0.00000 0.00000 0.00000 1.18596 D11 -1.60130 0.00000 0.00000 -0.00001 -0.00001 -1.60130 D12 -3.13864 0.00000 0.00000 0.00001 0.00001 -3.13864 D13 0.65404 0.00000 -0.00001 0.00000 -0.00001 0.65403 Item Value Threshold Pt 2 Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in energy=-2.748269D-10 Optimization completed. -- Optimized point # 2 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0767 -DE/DX = -0.0001 ! ! B2 1.0753 -DE/DX = 0.0 ! ! B3 1.4034 -DE/DX = 0.0047 ! ! B4 1.3759 -DE/DX = -0.0043 ! ! B5 1.0733 -DE/DX = -0.0001 ! ! B6 1.0754 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.4788 -DE/DX = 0.0001 ! ! B9 2.063 -DE/DX = -0.0001 ! ! B10 1.376 -DE/DX = -0.0043 ! ! B11 1.0733 -DE/DX = -0.0001 ! ! B12 1.4034 -DE/DX = 0.0047 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0767 -DE/DX = -0.0001 ! ! B15 1.0753 -DE/DX = 0.0 ! ! A1 113.2829 -DE/DX = 0.0 ! ! A2 118.0158 -DE/DX = -0.0001 ! ! A3 120.5096 -DE/DX = -0.0107 ! ! A4 119.6361 -DE/DX = 0.0002 ! ! A5 119.6603 -DE/DX = 0.0 ! ! A6 117.9265 -DE/DX = 0.0003 ! ! A7 126.4429 -DE/DX = 0.0005 ! ! A8 101.1267 -DE/DX = -0.0444 ! ! A9 101.1277 -DE/DX = -0.0444 ! ! A10 94.6048 -DE/DX = -0.001 ! ! A11 120.5065 -DE/DX = -0.0109 ! ! A12 118.4668 -DE/DX = -0.0002 ! ! A13 118.2703 -DE/DX = 0.0002 ! ! A14 118.0087 -DE/DX = 0.0 ! ! D1 144.4683 -DE/DX = -0.0001 ! ! D2 37.4806 -DE/DX = 0.0006 ! ! D3 -33.936 -DE/DX = 0.0008 ! ! D4 175.7376 -DE/DX = 0.0 ! ! D5 159.8041 -DE/DX = 0.0 ! ! D6 66.9444 -DE/DX = -0.0002 ! ! D7 67.9492 -DE/DX = -0.0223 ! ! D8 -55.1282 -DE/DX = 0.0016 ! ! D9 66.3156 -DE/DX = -0.0002 ! ! D10 67.9507 -DE/DX = -0.0215 ! ! D11 -91.7478 -DE/DX = -0.0001 ! ! D12 -179.8306 -DE/DX = -0.0002 ! ! D13 37.4734 -DE/DX = 0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.66826 NET REACTION COORDINATE UP TO THIS POINT = 0.19715 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.076969( 1) 3 3 H 1 1.075679( 2) 2 113.116( 16) 4 4 C 1 1.408218( 3) 3 117.713( 17) 2 143.235( 30) 0 5 5 C 4 1.371378( 4) 1 120.514( 18) 3 38.035( 31) 0 6 6 H 5 1.072892( 5) 4 119.912( 19) 1 -33.298( 32) 0 7 7 H 5 1.075323( 6) 4 119.896( 20) 1 175.063( 33) 0 8 8 H 4 1.075933( 7) 1 117.841( 21) 5 159.857( 34) 0 9 9 H 5 2.486669( 8) 4 126.146( 22) 1 66.822( 35) 0 10 10 C 5 2.077462( 9) 4 100.876( 23) 1 67.777( 36) 0 11 11 C 10 1.371362( 10) 5 100.876( 24) 4 -55.178( 37) 0 12 12 H 10 1.072926( 11) 5 93.979( 25) 4 66.305( 38) 0 13 13 C 11 1.408170( 12) 10 120.515( 26) 5 67.777( 39) 0 14 14 H 11 1.075956( 13) 10 118.561( 27) 5 -91.938( 40) 0 15 15 H 13 1.076964( 14) 11 118.034( 28) 10 -180.549( 41) 0 16 16 H 13 1.075569( 15) 11 117.726( 29) 10 38.045( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076969 3 1 0 0.989312 0.000000 -0.422312 4 6 0 -0.994385 0.746191 -0.661420 5 6 0 -1.035573 0.791030 -2.031446 6 1 0 -0.123679 0.755111 -2.595588 7 1 0 -1.844367 1.297539 -2.527045 8 1 0 -1.885271 0.994582 -0.111641 9 1 0 -1.547164 -1.113225 -3.546574 10 6 0 -1.555349 -1.171421 -2.472432 11 6 0 -0.563309 -1.855260 -1.817563 12 1 0 -2.530279 -1.091037 -2.031730 13 6 0 -0.502300 -1.853387 -0.410716 14 1 0 0.331873 -2.106682 -2.358966 15 1 0 0.288266 -2.411092 0.062383 16 1 0 -1.430807 -1.896272 0.130471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076969 0.000000 3 H 1.075679 1.796269 0.000000 4 C 1.408218 2.137194 2.132845 0.000000 5 C 2.413485 3.370517 2.704662 1.371378 0.000000 6 H 2.706024 3.751422 2.555791 2.121135 1.072892 7 H 3.386924 4.251378 3.760751 2.122972 1.075323 8 H 2.134456 2.440540 3.057604 1.075933 2.109282 9 H 4.026310 5.001014 4.175403 3.476652 2.486669 10 C 3.147103 4.048406 3.471386 2.696606 2.077462 11 C 2.657600 3.483909 2.792730 2.879243 2.696595 12 H 3.423536 4.154117 4.020959 2.759009 2.403398 13 C 1.963679 2.429106 2.379093 2.657594 3.147075 14 H 3.180089 4.043996 2.936148 3.574844 3.220855 15 H 2.429064 2.631701 2.557295 3.483895 4.048487 16 H 2.379092 2.557130 3.123843 2.792878 3.471554 6 7 8 9 10 6 H 0.000000 7 H 1.805462 0.000000 8 H 3.054594 2.434673 0.000000 9 H 2.534041 2.634304 4.044247 0.000000 10 C 2.403408 2.486419 3.220831 1.075748 0.000000 11 C 2.759100 3.476294 3.574822 2.123221 1.371362 12 H 3.085113 2.533991 2.907333 1.806034 1.072926 13 C 3.423635 4.025957 3.180091 3.387209 2.413435 14 H 2.907469 4.043884 4.425385 2.434779 2.109312 15 H 4.154437 5.000720 4.043904 4.251803 3.370607 16 H 4.021170 4.175386 2.936357 3.761298 2.704816 11 12 13 14 15 11 C 0.000000 12 H 2.121056 0.000000 13 C 1.408170 2.705839 0.000000 14 H 1.075956 3.054592 2.134404 0.000000 15 H 2.137364 3.751273 1.076964 2.440799 0.000000 16 H 2.132855 2.555848 1.075569 3.057550 1.795797 16 16 H 0.000000 Interatomic angles: H2-C1-H3=113.1164 H2-C1-C4=118.0139 H3-C1-C4=117.7125 C1-C4-C5=120.5144 C4-C5-H6=119.9124 C4-C5-H7=119.8955 H6-C5-H7=114.3749 C1-C4-H8=117.8407 C5-C4-H8=118.5587 C4-C5-H9=126.1457 H6-C5-H9= 80.145 H7-C5-H9= 85.7074 C4-C5-C10=100.8764 H6-C5-C10= 93.9803 H7-C5-C10= 99.1452 H9-C5-C10= 25.284 C5-C10-C11=100.8764 C5-C10-H12= 93.9786 C11-C10-H12=119.9035 C10-C11-C13=120.5148 C10-C11-H14=118.561 C13-C11-H14=117.8382 C11-C13-H15=118.0337 C11-C13-H16=117.7255 H15-C13-H16=113.0801 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948846 1.210608 0.252876 2 1 0 1.301522 2.124102 -0.195468 3 1 0 0.834892 1.280564 1.320212 4 6 0 1.412595 -0.008620 -0.277690 5 6 0 1.005291 -1.202204 0.260956 6 1 0 0.809060 -1.275087 1.313228 7 1 0 1.301517 -2.127274 -0.200363 8 1 0 1.805328 -0.003705 -1.279373 9 1 0 -1.302102 -2.127306 0.200536 10 6 0 -1.005523 -1.201983 -0.261039 11 6 0 -1.412579 -0.008365 0.277676 12 1 0 -0.809266 -1.274661 -1.313356 13 6 0 -0.948609 1.210766 -0.252790 14 1 0 -1.805327 -0.003391 1.279377 15 1 0 -1.301009 2.124494 0.195280 16 1 0 -0.834737 1.281051 -1.320003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898235 4.0320421 2.4706407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7495546146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.621200627 A.U. after 13 cycles Convg = 0.4416D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366877 -0.015622502 -0.001955777 2 1 0.000109916 0.000046207 -0.000148687 3 1 0.000157441 0.000426428 0.000234920 4 6 -0.002170519 0.001306286 -0.003586248 5 6 0.003144325 0.014236958 0.005625140 6 1 -0.000049026 -0.000689806 -0.000006287 7 1 -0.000093010 0.000089038 0.000074214 8 1 0.000008913 0.000093449 -0.000148682 9 1 0.000055588 -0.000099088 0.000237720 10 6 -0.001597039 -0.015307603 -0.002867852 11 6 -0.001575198 0.001339385 -0.003869021 12 1 0.000221267 0.000580617 0.000268854 13 6 0.003598155 0.014068333 0.006300498 14 1 -0.000155625 0.000004335 -0.000103506 15 1 -0.000145304 0.000009413 -0.000059130 16 1 -0.000143005 -0.000481451 0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015622502 RMS 0.004631925 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000149( 1) 3 H 1 0.000053( 2) 2 -0.000224( 16) 4 C 1 0.006373( 3) 3 -0.000223( 17) 2 -0.000086( 30) 0 5 C 4 -0.005247( 4) 1 -0.013923( 18) 3 0.000729( 31) 0 6 H 5 -0.000015( 5) 4 -0.000017( 19) 1 0.001215( 32) 0 7 H 5 0.000078( 6) 4 -0.000251( 20) 1 0.000049( 33) 0 8 H 4 -0.000062( 7) 1 0.000326( 21) 5 0.000066( 34) 0 9 H 5 -0.000080( 8) 4 -0.001135( 22) 1 -0.000259( 35) 0 10 C 5 -0.000183( 9) 4 -0.056911( 23) 1 -0.029760( 36) 0 11 C 10 -0.005222( 10) 5 -0.058616( 24) 4 0.001809( 37) 0 12 H 10 -0.000047( 11) 5 -0.001337( 25) 4 -0.000297( 38) 0 13 C 11 0.006401( 12) 10 -0.014223( 26) 5 -0.028602( 39) 0 14 H 11 -0.000078( 13) 10 -0.000293( 27) 5 -0.000160( 40) 0 15 H 13 -0.000138( 14) 11 -0.000002( 28) 10 -0.000137( 41) 0 16 H 13 0.000145( 15) 11 -0.000161( 29) 10 0.000854( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.058616065 RMS 0.014573891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39272 B2 0.00301 0.39502 B3 0.00415 0.00341 0.47989 B4 0.00143 0.00227 0.09421 0.50944 B5 -0.00001 0.00053 0.00153 0.00544 0.39504 B6 0.00016 -0.00002 0.00090 0.00326 0.00301 B7 0.00106 -0.00030 0.00701 0.00554 -0.00027 B8 -0.00018 0.00025 0.00607 -0.00606 0.00087 B9 0.00135 0.00068 -0.00944 0.03456 0.00007 B10 -0.00083 0.00249 0.02703 -0.08640 0.00062 B11 -0.00001 -0.00001 0.00103 0.00007 -0.00040 B12 -0.00140 -0.00069 -0.07227 0.02709 0.00050 B13 -0.00011 0.00037 0.00071 -0.00101 0.00038 B14 0.00057 0.00069 -0.00160 -0.00062 0.00001 B15 0.00079 -0.00046 -0.00139 0.00323 -0.00017 A1 0.00254 0.02126 -0.02946 -0.02165 -0.00083 A2 -0.01807 0.02012 0.01298 -0.01391 0.00197 A3 0.01114 -0.00382 0.13933 0.08060 -0.00794 A4 -0.00060 0.00212 -0.00631 0.04477 0.00194 A5 0.00173 0.00002 0.00722 0.04132 -0.01827 A6 -0.00156 0.00483 0.03993 -0.03759 -0.00439 A7 0.00155 -0.00021 -0.00670 -0.01107 -0.00257 A8 0.00483 0.00938 0.20080 -0.02225 0.00221 A9 0.00402 0.00943 0.14459 -0.19850 -0.00450 A10 -0.00001 0.00024 0.01612 -0.02021 -0.00018 A11 0.00186 0.00182 -0.00930 -0.08565 0.00019 A12 0.00022 -0.00004 0.00123 -0.00058 0.00044 A13 -0.00055 0.00001 0.01187 0.00020 0.00013 A14 -0.00039 0.00065 0.00305 -0.00323 0.00015 D1 0.00816 -0.00036 0.02343 -0.03576 -0.00132 D2 -0.00259 -0.00250 -0.01162 -0.02818 -0.00300 D3 0.00042 0.00103 -0.01575 0.02631 0.01151 D4 -0.00057 0.00174 0.01159 -0.01669 -0.00893 D5 -0.00035 0.00042 -0.00231 0.00983 0.00182 D6 0.00022 0.00007 0.00344 -0.00525 -0.00065 D7 0.00168 0.00037 0.14913 -0.03713 -0.00511 D8 -0.00320 -0.00011 0.04193 -0.03767 -0.00509 D9 0.00005 -0.00011 -0.00010 -0.00173 0.00051 D10 0.00010 0.00609 0.09121 -0.13450 -0.00182 D11 0.00009 -0.00095 0.00093 0.00045 -0.00094 D12 -0.00045 0.00005 0.03665 0.00346 0.00009 D13 0.00012 -0.00005 -0.01312 0.00254 -0.00026 B6 B7 B8 B9 B10 B6 0.39272 B7 0.00106 0.38866 B8 0.00026 -0.00051 0.15656 B9 0.00112 0.00049 -0.06253 0.18760 B10 -0.00110 -0.00099 -0.01300 0.04468 0.51090 B11 0.00069 0.00037 0.00047 0.00184 0.00524 B12 0.00026 0.00088 0.00700 -0.00940 0.09387 B13 -0.00010 -0.00016 0.00018 0.00033 0.00521 B14 0.00000 -0.00012 -0.00052 0.00178 0.00152 B15 0.00008 0.00056 0.00175 -0.00085 0.00313 A1 -0.00140 0.00146 -0.00143 -0.00265 -0.00061 A2 -0.00212 0.00659 -0.00180 -0.00503 -0.00274 A3 0.00737 -0.02366 -0.00227 0.04546 -0.08473 A4 -0.01822 0.00527 -0.00092 -0.00529 0.00287 A5 0.00251 -0.00191 -0.00068 -0.00493 -0.00053 A6 0.00134 0.00124 0.00051 -0.00080 0.00017 A7 0.00340 0.00225 0.77081 -0.15090 0.03350 A8 -0.00587 -0.00379 -0.78033 0.47352 -0.21515 A9 0.00086 -0.00134 -0.00489 0.34206 -0.08097 A10 -0.00002 0.00096 0.00067 0.03405 -0.04237 A11 -0.00015 -0.00044 -0.00638 0.05312 0.11782 A12 -0.00026 -0.00003 -0.00123 0.00022 0.03901 A13 -0.00018 -0.00007 -0.00059 -0.00463 -0.00462 A14 -0.00014 -0.00053 -0.00128 -0.00611 -0.00554 D1 0.00103 -0.00086 -0.00150 -0.01477 0.00351 D2 0.00021 -0.00032 0.00055 0.01832 0.00583 D3 0.01082 0.00116 0.00480 -0.03787 0.01730 D4 -0.00817 -0.00073 -0.00374 0.01801 -0.00834 D5 -0.00080 0.00624 -0.00004 -0.00168 -0.00066 D6 -0.00038 0.00098 -0.03426 0.01475 0.05783 D7 -0.00130 -0.00047 0.02682 0.14300 -0.20102 D8 0.00126 0.00203 0.00080 -0.00230 -0.03931 D9 -0.00020 0.00016 -0.00093 -0.00483 0.03462 D10 -0.00043 0.00074 0.00349 0.12378 -0.03429 D11 0.00001 0.00004 0.00797 -0.00759 0.00187 D12 -0.00034 -0.00064 -0.00181 -0.01353 -0.03784 D13 0.00019 0.00117 0.00140 0.03268 0.00957 B11 B12 B13 B14 B15 B11 0.39504 B12 0.00158 0.47908 B13 -0.00030 0.00740 0.38866 B14 -0.00001 0.00418 0.00105 0.39271 B15 0.00046 0.00233 -0.00008 0.00310 0.39461 A1 -0.00001 0.01434 -0.00064 0.00007 0.00052 A2 0.00004 0.00515 -0.00086 -0.00009 0.00118 A3 -0.00041 -0.01091 -0.00037 0.00180 0.00250 A4 0.00055 -0.00366 -0.00020 -0.00001 0.00005 A5 -0.00010 -0.00080 0.00019 -0.00010 0.00012 A6 -0.00005 -0.00136 0.00001 -0.00025 0.00041 A7 0.01117 0.00272 0.00729 0.00286 -0.00434 A8 -0.01647 0.12906 -0.00972 0.00120 0.01514 A9 -0.00695 0.20761 -0.00278 0.00597 0.01039 A10 -0.01365 0.01867 -0.00242 -0.00005 -0.00170 A11 -0.00360 0.10198 -0.02395 0.01255 -0.00751 A12 0.00485 -0.03828 0.00119 0.00132 -0.00432 A13 0.00011 0.04086 -0.00216 0.00239 -0.01769 A14 0.00228 0.04508 0.00493 -0.01837 0.00260 D1 -0.00018 0.03774 -0.00038 -0.00051 0.00016 D2 -0.00028 0.02328 0.00074 -0.00028 -0.00021 D3 -0.00025 -0.01446 -0.00036 0.00016 -0.00086 D4 0.00033 0.01022 -0.00026 -0.00002 0.00104 D5 0.00093 -0.00060 0.00003 0.00002 0.00085 D6 -0.03865 0.01872 -0.00303 0.00281 0.00081 D7 0.03547 0.07761 0.00462 -0.00262 0.00443 D8 -0.02253 0.05192 -0.00466 -0.00117 -0.00185 D9 -0.00220 -0.00158 0.00485 -0.00061 0.00161 D10 -0.00265 0.15873 0.00681 0.00086 0.00572 D11 -0.00046 -0.00983 -0.00616 0.00083 -0.00190 D12 -0.00144 0.00490 -0.00015 0.00781 0.00984 D13 -0.00136 -0.01615 -0.00034 -0.01050 -0.01228 A1 A2 A3 A4 A5 A1 0.25927 A2 0.11712 0.28552 A3 -0.05871 -0.02181 0.65051 A4 -0.00147 0.00028 -0.02017 0.26437 A5 -0.00553 -0.00509 0.03467 0.09143 0.26288 A6 0.00446 0.02298 0.13967 -0.02216 0.00603 A7 0.00386 -0.00261 -0.00748 0.00782 0.00607 A8 -0.06258 -0.04047 0.23618 0.02150 0.00987 A9 -0.03086 -0.05017 -0.04816 0.02045 -0.00256 A10 -0.00158 -0.00233 -0.01039 -0.00300 0.00278 A11 -0.00274 0.00861 -0.00855 0.00044 -0.00288 A12 0.00007 0.00071 0.00248 -0.00083 0.00063 A13 -0.00221 -0.00287 -0.00870 0.00004 0.00021 A14 0.00032 0.00063 0.00529 0.00003 -0.00008 D1 -0.02531 -0.05847 -0.09692 -0.00151 0.00146 D2 0.03612 -0.03148 -0.11302 -0.00235 -0.00095 D3 0.00183 0.00218 0.00318 -0.01414 -0.05155 D4 -0.00370 -0.00087 -0.01068 0.05064 0.01905 D5 0.00486 -0.01074 -0.03144 -0.00451 0.00417 D6 0.00022 -0.00026 -0.00738 -0.00104 0.00365 D7 -0.01658 -0.05896 -0.01987 -0.00961 0.02127 D8 0.01516 -0.04304 -0.24265 0.00295 0.00125 D9 -0.00010 -0.00020 -0.00112 -0.00029 0.00018 D10 -0.00919 -0.04285 -0.19217 0.00416 -0.00054 D11 0.00011 0.00108 0.00275 0.00088 0.00017 D12 -0.00260 -0.00025 -0.01393 0.00043 0.00018 D13 0.00214 -0.00272 -0.02211 -0.00073 0.00028 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00038 6.11833 A8 0.00372 -6.12391 7.13036 A9 0.00072 -0.07054 0.50804 0.91376 A10 -0.00114 -0.03443 -0.00865 -0.00364 0.19515 A11 -0.00322 0.03906 -0.08206 0.20442 -0.00863 A12 0.00037 -0.00606 0.00393 -0.01003 -0.00653 A13 0.00066 0.01127 -0.03779 -0.05863 -0.00043 A14 -0.00081 -0.00415 -0.04112 -0.03770 -0.00185 D1 -0.00048 -0.00185 -0.17611 -0.08560 -0.00293 D2 0.00098 0.00395 -0.04824 0.07958 0.00102 D3 -0.00876 -0.00504 0.09515 0.03500 -0.00728 D4 -0.00462 -0.00011 -0.07941 -0.02010 -0.00686 D5 -0.02716 0.00034 -0.00346 -0.00261 0.00013 D6 -0.00055 -0.13827 0.13809 -0.09476 0.06627 D7 0.00320 0.15814 0.11591 0.26984 -0.07277 D8 0.00456 0.15452 -0.20162 -0.04720 0.04850 D9 0.00010 -0.10238 0.11689 -0.03126 -0.00461 D10 0.00284 -0.02108 0.22583 0.27067 -0.03428 D11 -0.00030 -0.02311 0.02544 -0.00200 -0.02617 D12 0.00067 -0.00430 -0.07544 -0.17224 -0.00169 D13 0.00087 0.00831 0.14988 0.13036 0.00722 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14114 0.29825 A13 -0.00312 0.00593 0.26208 A14 -0.01591 -0.02226 0.09050 0.26337 D1 -0.01736 -0.00097 -0.00010 0.00005 0.15268 D2 -0.03752 -0.00164 0.00201 -0.00171 0.10847 D3 0.00855 -0.00074 0.00123 0.00229 0.00182 D4 -0.00475 -0.00079 -0.00171 -0.00196 -0.00222 D5 -0.00190 0.00031 -0.00005 -0.00076 0.01692 D6 0.04362 -0.00788 0.01055 0.00240 -0.00027 D7 -0.24039 0.00516 -0.01539 -0.04220 -0.03600 D8 -0.21837 -0.02827 0.02844 -0.04097 0.05924 D9 -0.00213 0.01788 0.00027 0.00112 0.00014 D10 -0.06400 -0.03261 -0.00284 -0.05643 -0.02046 D11 0.03165 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10391 0.00455 -0.02028 -0.05182 -0.00420 D13 -0.00320 0.00881 0.05258 0.01507 0.00650 D2 D3 D4 D5 D6 D2 0.22484 D3 -0.00443 0.15176 D4 -0.00121 -0.03174 0.13652 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00119 0.00040 -0.00218 0.00011 0.88669 D7 0.16811 -0.07188 -0.07626 -0.00514 -0.89386 D8 0.18345 -0.00901 0.00561 -0.00261 0.25350 D9 -0.00001 0.00042 -0.00285 -0.00097 0.22446 D10 0.09630 0.01842 -0.01310 -0.00283 0.00558 D11 0.00004 -0.00047 -0.00007 -0.00177 0.00251 D12 0.00156 0.00258 -0.00193 -0.00011 -0.00449 D13 0.01272 -0.00320 0.00221 -0.00041 0.00161 D7 D8 D9 D10 D11 D7 1.57875 D8 0.16866 0.94010 D9 -0.22246 -0.13998 0.26475 D10 0.26830 0.41818 0.00520 0.61950 D11 0.00162 -0.00033 0.00324 -0.05809 0.09907 D12 -0.01684 0.05453 -0.00225 -0.02240 -0.01555 D13 0.11630 0.12775 0.00120 0.22088 -0.01951 D12 D13 D12 0.13755 D13 -0.03304 0.15330 ANGLE THETA= 147.15683 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 40 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03518 -0.00003 0.00000 -0.00006 -0.00006 2.03512 B2 2.03274 0.00003 0.00000 0.00005 0.00005 2.03279 B3 2.66115 0.00005 0.00000 0.00001 0.00001 2.66116 B4 2.59153 0.00012 0.00000 0.00023 0.00023 2.59176 B5 2.02747 0.00013 0.00000 0.00020 0.00020 2.02767 B6 2.03207 -0.00004 0.00000 -0.00008 -0.00008 2.03199 B7 2.03322 -0.00010 0.00000 -0.00016 -0.00016 2.03306 B8 4.69912 -0.00022 0.00000 -0.00025 -0.00025 4.69887 B9 3.92583 0.00003 0.00000 0.00006 0.00006 3.92589 B10 2.59150 0.00020 0.00000 0.00026 0.00026 2.59176 B11 2.02754 0.00009 0.00000 0.00014 0.00014 2.02768 B12 2.66106 0.00007 0.00000 0.00008 0.00008 2.66113 B13 2.03326 -0.00012 0.00000 -0.00020 -0.00020 2.03306 B14 2.03517 -0.00002 0.00000 -0.00005 -0.00005 2.03511 B15 2.03253 0.00014 0.00000 0.00022 0.00022 2.03275 A1 1.97425 -0.00014 0.00000 -0.00024 -0.00024 1.97401 A2 2.05447 -0.00005 0.00000 0.00000 0.00000 2.05447 A3 2.10337 0.00000 0.00000 0.00003 0.00003 2.10340 A4 2.09287 -0.00015 0.00000 -0.00029 -0.00029 2.09257 A5 2.09257 -0.00013 0.00000 -0.00024 -0.00024 2.09233 A6 2.05671 0.00000 0.00000 0.00002 0.00002 2.05672 A7 2.20166 -0.00039 0.00000 -0.00021 -0.00021 2.20145 A8 1.76063 0.00009 0.00000 -0.00005 -0.00005 1.76058 A9 1.76063 -0.00010 0.00000 -0.00005 -0.00005 1.76058 A10 1.64024 -0.00003 0.00000 -0.00004 -0.00004 1.64020 A11 2.10338 0.00003 0.00000 0.00001 0.00001 2.10339 A12 2.06928 -0.00002 0.00000 -0.00003 -0.00003 2.06925 A13 2.06008 -0.00013 0.00000 -0.00023 -0.00023 2.05985 A14 2.05470 -0.00010 0.00000 -0.00018 -0.00018 2.05452 D1 2.49991 0.00007 0.00000 0.00025 0.00025 2.50017 D2 0.66383 -0.00006 0.00000 -0.00020 -0.00020 0.66363 D3 -0.58116 0.00010 0.00000 0.00027 0.00027 -0.58089 D4 3.05543 -0.00003 0.00000 -0.00001 -0.00001 3.05542 D5 2.79002 0.00001 0.00000 0.00011 0.00011 2.79013 D6 1.16626 -0.00003 0.00000 0.00000 0.00000 1.16626 D7 1.18292 -0.00005 0.00000 0.00004 0.00004 1.18297 D8 -0.96304 0.00000 0.00000 0.00000 0.00000 -0.96304 D9 1.15724 -0.00005 0.00000 -0.00010 -0.00010 1.15714 D10 1.18293 -0.00005 0.00000 0.00004 0.00004 1.18297 D11 -1.60463 -0.00003 0.00000 -0.00008 -0.00008 -1.60470 D12 -3.15118 0.00005 0.00000 0.00009 0.00009 -3.15109 D13 0.66401 -0.00014 0.00000 -0.00034 -0.00034 0.66367 Item Value Threshold Pt 3 Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in energy=-2.738555D-07 Optimization completed. -- Optimized point # 3 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0769 -DE/DX = -0.0001 ! ! B2 1.0757 -DE/DX = 0.0001 ! ! B3 1.4082 -DE/DX = 0.0064 ! ! B4 1.3715 -DE/DX = -0.0052 ! ! B5 1.073 -DE/DX = 0.0 ! ! B6 1.0753 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = -0.0001 ! ! B8 2.4865 -DE/DX = -0.0001 ! ! B9 2.0775 -DE/DX = -0.0002 ! ! B10 1.3715 -DE/DX = -0.0052 ! ! B11 1.073 -DE/DX = 0.0 ! ! B12 1.4082 -DE/DX = 0.0064 ! ! B13 1.0758 -DE/DX = -0.0001 ! ! B14 1.0769 -DE/DX = -0.0001 ! ! B15 1.0757 -DE/DX = 0.0001 ! ! A1 113.1025 -DE/DX = -0.0002 ! ! A2 117.7123 -DE/DX = -0.0002 ! ! A3 120.5159 -DE/DX = -0.0139 ! ! A4 119.8955 -DE/DX = 0.0 ! ! A5 119.8818 -DE/DX = -0.0003 ! ! A6 117.8416 -DE/DX = 0.0003 ! ! A7 126.1335 -DE/DX = -0.0011 ! ! A8 100.8738 -DE/DX = -0.0569 ! ! A9 100.8735 -DE/DX = -0.0586 ! ! A10 93.9763 -DE/DX = -0.0013 ! ! A11 120.5155 -DE/DX = -0.0142 ! ! A12 118.5591 -DE/DX = -0.0003 ! ! A13 118.0205 -DE/DX = 0.0 ! ! A14 117.7153 -DE/DX = -0.0002 ! ! D1 143.2491 -DE/DX = -0.0001 ! ! D2 38.0232 -DE/DX = 0.0007 ! ! D3 -33.2827 -DE/DX = 0.0012 ! ! D4 175.0624 -DE/DX = 0.0 ! ! D5 159.8628 -DE/DX = 0.0001 ! ! D6 66.8218 -DE/DX = -0.0003 ! ! D7 67.779 -DE/DX = -0.0298 ! ! D8 -55.1779 -DE/DX = 0.0018 ! ! D9 66.2992 -DE/DX = -0.0003 ! ! D10 67.7794 -DE/DX = -0.0286 ! ! D11 -91.9428 -DE/DX = -0.0002 ! ! D12 -180.5442 -DE/DX = -0.0001 ! ! D13 38.0254 -DE/DX = 0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.91395 NET REACTION COORDINATE UP TO THIS POINT = 0.29714 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.076992( 1) 3 3 H 1 1.076258( 2) 2 112.880( 16) 4 4 C 1 1.413093( 3) 3 117.412( 17) 2 142.066( 30) 0 5 5 C 4 1.367403( 4) 1 120.526( 18) 3 38.541( 31) 0 6 6 H 5 1.073374( 5) 4 120.102( 19) 1 -32.585( 32) 0 7 7 H 5 1.074851( 6) 4 120.061( 20) 1 174.379( 33) 0 8 8 H 4 1.075287( 7) 1 117.760( 21) 5 159.935( 34) 0 9 9 H 5 2.493019( 8) 4 125.765( 22) 1 66.698( 35) 0 10 10 C 5 2.092104( 9) 4 100.618( 23) 1 67.614( 36) 0 11 11 C 10 1.367501( 10) 5 100.611( 24) 4 -55.222( 37) 0 12 12 H 10 1.073226( 11) 5 93.338( 25) 4 66.260( 38) 0 13 13 C 11 1.413159( 12) 10 120.528( 26) 5 67.610( 39) 0 14 14 H 11 1.075150( 13) 10 118.641( 27) 5 -92.151( 40) 0 15 15 H 13 1.077020( 14) 11 117.728( 28) 10 -181.241( 41) 0 16 16 H 13 1.076852( 15) 11 117.389( 29) 10 38.524( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076992 3 1 0 0.991582 0.000000 -0.418446 4 6 0 -0.984064 0.771162 -0.658605 5 6 0 -1.019708 0.832102 -2.024184 6 1 0 -0.108857 0.777661 -2.589444 7 1 0 -1.823418 1.346016 -2.519408 8 1 0 -1.871474 1.026878 -0.107828 9 1 0 -1.553729 -1.062669 -3.553826 10 6 0 -1.565767 -1.134509 -2.483706 11 6 0 -0.583212 -1.827448 -1.832183 12 1 0 -2.538237 -1.034434 -2.040872 13 6 0 -0.522185 -1.830081 -0.420345 14 1 0 0.309307 -2.086995 -2.372548 15 1 0 0.258096 -2.407363 0.046429 16 1 0 -1.455084 -1.873838 0.115748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076992 0.000000 3 H 1.076258 1.794315 0.000000 4 C 1.413093 2.139011 2.134372 0.000000 5 C 2.414439 3.368900 2.704824 1.367403 0.000000 6 H 2.705888 3.749582 2.555183 2.119946 1.073374 7 H 3.388809 4.250965 3.761652 2.120745 1.074851 8 H 2.137410 2.441453 3.057458 1.075287 2.106149 9 H 4.021569 4.998781 4.175941 3.474156 2.493019 10 C 3.147623 4.051827 3.477419 2.702027 2.092104 11 C 2.652659 3.484681 2.796104 2.879365 2.701962 12 H 3.417288 4.151358 4.020191 2.754322 2.406276 13 C 1.948991 2.421548 2.375014 2.652653 3.147546 14 H 3.174933 4.043580 2.939313 3.574838 3.226261 15 H 2.421604 2.631362 2.559200 3.484688 4.051463 16 H 2.375276 2.559791 3.127747 2.795980 3.477207 6 7 8 9 10 6 H 0.000000 7 H 1.807664 0.000000 8 H 3.054070 2.433079 0.000000 9 H 2.530712 2.635245 4.042532 0.000000 10 C 2.406275 2.494125 3.226429 1.072597 0.000000 11 C 2.754097 3.475811 3.574940 2.119161 1.367501 12 H 3.080017 2.531107 2.903486 1.805293 1.073226 13 C 3.417039 4.023290 3.174974 3.386991 2.414610 14 H 2.903129 4.044211 4.425038 2.432193 2.106059 15 H 4.150525 5.000407 4.043868 4.248853 3.368711 16 H 4.020054 4.176981 2.938965 3.759454 2.704813 11 12 13 14 15 11 C 0.000000 12 H 2.120034 0.000000 13 C 1.413159 2.706220 0.000000 14 H 1.075150 3.053915 2.137400 0.000000 15 H 2.138524 3.749832 1.077020 2.440637 0.000000 16 H 2.134654 2.555157 1.076852 3.057798 1.795673 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.8797 H2-C1-C4=117.7797 H3-C1-C4=117.4124 C1-C4-C5=120.5257 C4-C5-H6=120.1018 C4-C5-H7=120.061 H6-C5-H7=114.5911 C1-C4-H8=117.7598 C5-C4-H8=118.6475 C4-C5-H9=125.7651 H6-C5-H9= 79.6364 H7-C5-H9= 85.4416 C4-C5-C10=100.6182 H6-C5-C10= 93.3332 H7-C5-C10= 98.8054 H9-C5-C10= 25.1607 C5-C10-C11=100.6111 C5-C10-H12= 93.3378 C11-C10-H12=120.1135 C10-C11-C13=120.528 C10-C11-H14=118.6414 C13-C11-H14=117.7637 C11-C13-H15=117.728 C11-C13-H16=117.3892 H15-C13-H16=112.9605 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940942 1.212306 -0.251658 2 1 0 -1.300281 2.124420 0.194252 3 1 0 -0.836634 1.281887 -1.320587 4 6 0 -1.412614 -0.010005 0.277788 5 6 0 -1.013125 -1.201030 -0.262266 6 1 0 -0.805673 -1.273096 -1.312933 7 1 0 -1.303396 -2.126539 0.200856 8 1 0 -1.805674 -0.003811 1.278642 9 1 0 1.301175 -2.125847 -0.200048 10 6 0 1.012232 -1.201989 0.261972 11 6 0 1.412633 -0.011049 -0.277843 12 1 0 0.804833 -1.274380 1.312476 13 6 0 0.941880 1.211574 0.251876 14 1 0 1.805646 -0.005030 -1.278569 15 1 0 1.302171 2.123002 -0.194734 16 1 0 0.837448 1.280553 1.321430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889063 4.0313271 2.4701058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7478099677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.622230870 A.U. after 13 cycles Convg = 0.6745D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001733856 -0.018990428 -0.002762044 2 1 0.000050463 0.000064261 0.000003413 3 1 0.000038194 0.000488951 0.000280721 4 6 -0.002174348 0.001482948 -0.004580712 5 6 0.004681636 0.017008027 0.007028717 6 1 -0.000657628 -0.000699994 0.000206236 7 1 -0.000167095 0.000291425 -0.000126356 8 1 -0.000382734 0.000249544 0.000076910 9 1 0.000027796 0.000001472 -0.002026967 10 6 -0.002409982 -0.018811270 -0.001097206 11 6 -0.002551266 0.001971985 -0.004308782 12 1 0.000678886 0.000629672 0.000136164 13 6 0.003941654 0.017144798 0.007721453 14 1 0.000322810 -0.000164893 -0.000421945 15 1 -0.000163836 -0.000060654 0.000127678 16 1 0.000499307 -0.000605844 -0.000257280 ------------------------------------------------------------------- Cartesian Forces: Max 0.018990428 RMS 0.005639101 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000003( 1) 3 H 1 -0.000074( 2) 2 -0.000103( 16) 4 C 1 0.007761( 3) 3 -0.000222( 17) 2 -0.000120( 30) 0 5 C 4 -0.006337( 4) 1 -0.016938( 18) 3 0.000853( 31) 0 6 H 5 -0.000631( 5) 4 0.000226( 19) 1 0.001306( 32) 0 7 H 5 0.000322( 6) 4 -0.000042( 20) 1 0.000274( 33) 0 8 H 4 0.000415( 7) 1 0.000399( 21) 5 0.000117( 34) 0 9 H 5 0.001237( 8) 4 0.007553( 22) 1 -0.000382( 35) 0 10 C 5 -0.000598( 9) 4 -0.078572( 23) 1 -0.036541( 36) 0 11 C 10 -0.006430( 10) 5 -0.071643( 24) 4 0.002182( 37) 0 12 H 10 -0.000500( 11) 5 -0.001564( 25) 4 -0.000356( 38) 0 13 C 11 0.007739( 12) 10 -0.017257( 26) 5 -0.035101( 39) 0 14 H 11 0.000520( 13) 10 -0.000312( 27) 5 -0.000223( 40) 0 15 H 13 -0.000031( 14) 11 0.000310( 28) 10 -0.000271( 41) 0 16 H 13 -0.000536( 15) 11 0.000028( 29) 10 0.001136( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.078572429 RMS 0.018728857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39272 B2 0.00301 0.39502 B3 0.00415 0.00341 0.47989 B4 0.00143 0.00227 0.09421 0.50944 B5 -0.00001 0.00053 0.00153 0.00544 0.39504 B6 0.00016 -0.00002 0.00090 0.00326 0.00301 B7 0.00106 -0.00030 0.00701 0.00554 -0.00027 B8 -0.00018 0.00025 0.00607 -0.00606 0.00087 B9 0.00135 0.00068 -0.00944 0.03456 0.00007 B10 -0.00083 0.00249 0.02703 -0.08640 0.00062 B11 -0.00001 -0.00001 0.00103 0.00007 -0.00040 B12 -0.00140 -0.00069 -0.07227 0.02709 0.00050 B13 -0.00011 0.00037 0.00071 -0.00101 0.00038 B14 0.00057 0.00069 -0.00160 -0.00062 0.00001 B15 0.00079 -0.00046 -0.00139 0.00323 -0.00017 A1 0.00254 0.02126 -0.02946 -0.02165 -0.00083 A2 -0.01807 0.02012 0.01298 -0.01391 0.00197 A3 0.01114 -0.00382 0.13933 0.08060 -0.00794 A4 -0.00060 0.00212 -0.00631 0.04477 0.00194 A5 0.00173 0.00002 0.00722 0.04132 -0.01827 A6 -0.00156 0.00483 0.03993 -0.03759 -0.00439 A7 0.00155 -0.00021 -0.00670 -0.01107 -0.00257 A8 0.00483 0.00938 0.20080 -0.02225 0.00221 A9 0.00402 0.00943 0.14459 -0.19850 -0.00450 A10 -0.00001 0.00024 0.01612 -0.02021 -0.00018 A11 0.00186 0.00182 -0.00930 -0.08565 0.00019 A12 0.00022 -0.00004 0.00123 -0.00058 0.00044 A13 -0.00055 0.00001 0.01187 0.00020 0.00013 A14 -0.00039 0.00065 0.00305 -0.00323 0.00015 D1 0.00816 -0.00036 0.02343 -0.03576 -0.00132 D2 -0.00259 -0.00250 -0.01162 -0.02818 -0.00300 D3 0.00042 0.00103 -0.01575 0.02631 0.01151 D4 -0.00057 0.00174 0.01159 -0.01669 -0.00893 D5 -0.00035 0.00042 -0.00231 0.00983 0.00182 D6 0.00022 0.00007 0.00344 -0.00525 -0.00065 D7 0.00168 0.00037 0.14913 -0.03713 -0.00511 D8 -0.00320 -0.00011 0.04193 -0.03767 -0.00509 D9 0.00005 -0.00011 -0.00010 -0.00173 0.00051 D10 0.00010 0.00609 0.09121 -0.13450 -0.00182 D11 0.00009 -0.00095 0.00093 0.00045 -0.00094 D12 -0.00045 0.00005 0.03665 0.00346 0.00009 D13 0.00012 -0.00005 -0.01312 0.00254 -0.00026 B6 B7 B8 B9 B10 B6 0.39272 B7 0.00106 0.38866 B8 0.00026 -0.00051 0.15656 B9 0.00112 0.00049 -0.06253 0.18760 B10 -0.00110 -0.00099 -0.01300 0.04468 0.51090 B11 0.00069 0.00037 0.00047 0.00184 0.00524 B12 0.00026 0.00088 0.00700 -0.00940 0.09387 B13 -0.00010 -0.00016 0.00018 0.00033 0.00521 B14 0.00000 -0.00012 -0.00052 0.00178 0.00152 B15 0.00008 0.00056 0.00175 -0.00085 0.00313 A1 -0.00140 0.00146 -0.00143 -0.00265 -0.00061 A2 -0.00212 0.00659 -0.00180 -0.00503 -0.00274 A3 0.00737 -0.02366 -0.00227 0.04546 -0.08473 A4 -0.01822 0.00527 -0.00092 -0.00529 0.00287 A5 0.00251 -0.00191 -0.00068 -0.00493 -0.00053 A6 0.00134 0.00124 0.00051 -0.00080 0.00017 A7 0.00340 0.00225 0.77081 -0.15090 0.03350 A8 -0.00587 -0.00379 -0.78033 0.47352 -0.21515 A9 0.00086 -0.00134 -0.00489 0.34206 -0.08097 A10 -0.00002 0.00096 0.00067 0.03405 -0.04237 A11 -0.00015 -0.00044 -0.00638 0.05312 0.11782 A12 -0.00026 -0.00003 -0.00123 0.00022 0.03901 A13 -0.00018 -0.00007 -0.00059 -0.00463 -0.00462 A14 -0.00014 -0.00053 -0.00128 -0.00611 -0.00554 D1 0.00103 -0.00086 -0.00150 -0.01477 0.00351 D2 0.00021 -0.00032 0.00055 0.01832 0.00583 D3 0.01082 0.00116 0.00480 -0.03787 0.01730 D4 -0.00817 -0.00073 -0.00374 0.01801 -0.00834 D5 -0.00080 0.00624 -0.00004 -0.00168 -0.00066 D6 -0.00038 0.00098 -0.03426 0.01475 0.05783 D7 -0.00130 -0.00047 0.02682 0.14300 -0.20102 D8 0.00126 0.00203 0.00080 -0.00230 -0.03931 D9 -0.00020 0.00016 -0.00093 -0.00483 0.03462 D10 -0.00043 0.00074 0.00349 0.12378 -0.03429 D11 0.00001 0.00004 0.00797 -0.00759 0.00187 D12 -0.00034 -0.00064 -0.00181 -0.01353 -0.03784 D13 0.00019 0.00117 0.00140 0.03268 0.00957 B11 B12 B13 B14 B15 B11 0.39504 B12 0.00158 0.47908 B13 -0.00030 0.00740 0.38866 B14 -0.00001 0.00418 0.00105 0.39271 B15 0.00046 0.00233 -0.00008 0.00310 0.39461 A1 -0.00001 0.01434 -0.00064 0.00007 0.00052 A2 0.00004 0.00515 -0.00086 -0.00009 0.00118 A3 -0.00041 -0.01091 -0.00037 0.00180 0.00250 A4 0.00055 -0.00366 -0.00020 -0.00001 0.00005 A5 -0.00010 -0.00080 0.00019 -0.00010 0.00012 A6 -0.00005 -0.00136 0.00001 -0.00025 0.00041 A7 0.01117 0.00272 0.00729 0.00286 -0.00434 A8 -0.01647 0.12906 -0.00972 0.00120 0.01514 A9 -0.00695 0.20761 -0.00278 0.00597 0.01039 A10 -0.01365 0.01867 -0.00242 -0.00005 -0.00170 A11 -0.00360 0.10198 -0.02395 0.01255 -0.00751 A12 0.00485 -0.03828 0.00119 0.00132 -0.00432 A13 0.00011 0.04086 -0.00216 0.00239 -0.01769 A14 0.00228 0.04508 0.00493 -0.01837 0.00260 D1 -0.00018 0.03774 -0.00038 -0.00051 0.00016 D2 -0.00028 0.02328 0.00074 -0.00028 -0.00021 D3 -0.00025 -0.01446 -0.00036 0.00016 -0.00086 D4 0.00033 0.01022 -0.00026 -0.00002 0.00104 D5 0.00093 -0.00060 0.00003 0.00002 0.00085 D6 -0.03865 0.01872 -0.00303 0.00281 0.00081 D7 0.03547 0.07761 0.00462 -0.00262 0.00443 D8 -0.02253 0.05192 -0.00466 -0.00117 -0.00185 D9 -0.00220 -0.00158 0.00485 -0.00061 0.00161 D10 -0.00265 0.15873 0.00681 0.00086 0.00572 D11 -0.00046 -0.00983 -0.00616 0.00083 -0.00190 D12 -0.00144 0.00490 -0.00015 0.00781 0.00984 D13 -0.00136 -0.01615 -0.00034 -0.01050 -0.01228 A1 A2 A3 A4 A5 A1 0.25927 A2 0.11712 0.28552 A3 -0.05871 -0.02181 0.65051 A4 -0.00147 0.00028 -0.02017 0.26437 A5 -0.00553 -0.00509 0.03467 0.09143 0.26288 A6 0.00446 0.02298 0.13967 -0.02216 0.00603 A7 0.00386 -0.00261 -0.00748 0.00782 0.00607 A8 -0.06258 -0.04047 0.23618 0.02150 0.00987 A9 -0.03086 -0.05017 -0.04816 0.02045 -0.00256 A10 -0.00158 -0.00233 -0.01039 -0.00300 0.00278 A11 -0.00274 0.00861 -0.00855 0.00044 -0.00288 A12 0.00007 0.00071 0.00248 -0.00083 0.00063 A13 -0.00221 -0.00287 -0.00870 0.00004 0.00021 A14 0.00032 0.00063 0.00529 0.00003 -0.00008 D1 -0.02531 -0.05847 -0.09692 -0.00151 0.00146 D2 0.03612 -0.03148 -0.11302 -0.00235 -0.00095 D3 0.00183 0.00218 0.00318 -0.01414 -0.05155 D4 -0.00370 -0.00087 -0.01068 0.05064 0.01905 D5 0.00486 -0.01074 -0.03144 -0.00451 0.00417 D6 0.00022 -0.00026 -0.00738 -0.00104 0.00365 D7 -0.01658 -0.05896 -0.01987 -0.00961 0.02127 D8 0.01516 -0.04304 -0.24265 0.00295 0.00125 D9 -0.00010 -0.00020 -0.00112 -0.00029 0.00018 D10 -0.00919 -0.04285 -0.19217 0.00416 -0.00054 D11 0.00011 0.00108 0.00275 0.00088 0.00017 D12 -0.00260 -0.00025 -0.01393 0.00043 0.00018 D13 0.00214 -0.00272 -0.02211 -0.00073 0.00028 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00038 6.11833 A8 0.00372 -6.12391 7.13036 A9 0.00072 -0.07054 0.50804 0.91376 A10 -0.00114 -0.03443 -0.00865 -0.00364 0.19515 A11 -0.00322 0.03906 -0.08206 0.20442 -0.00863 A12 0.00037 -0.00606 0.00393 -0.01003 -0.00653 A13 0.00066 0.01127 -0.03779 -0.05863 -0.00043 A14 -0.00081 -0.00415 -0.04112 -0.03770 -0.00185 D1 -0.00048 -0.00185 -0.17611 -0.08560 -0.00293 D2 0.00098 0.00395 -0.04824 0.07958 0.00102 D3 -0.00876 -0.00504 0.09515 0.03500 -0.00728 D4 -0.00462 -0.00011 -0.07941 -0.02010 -0.00686 D5 -0.02716 0.00034 -0.00346 -0.00261 0.00013 D6 -0.00055 -0.13827 0.13809 -0.09476 0.06627 D7 0.00320 0.15814 0.11591 0.26984 -0.07277 D8 0.00456 0.15452 -0.20162 -0.04720 0.04850 D9 0.00010 -0.10238 0.11689 -0.03126 -0.00461 D10 0.00284 -0.02108 0.22583 0.27067 -0.03428 D11 -0.00030 -0.02311 0.02544 -0.00200 -0.02617 D12 0.00067 -0.00430 -0.07544 -0.17224 -0.00169 D13 0.00087 0.00831 0.14988 0.13036 0.00722 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14114 0.29825 A13 -0.00312 0.00593 0.26208 A14 -0.01591 -0.02226 0.09050 0.26337 D1 -0.01736 -0.00097 -0.00010 0.00005 0.15268 D2 -0.03752 -0.00164 0.00201 -0.00171 0.10847 D3 0.00855 -0.00074 0.00123 0.00229 0.00182 D4 -0.00475 -0.00079 -0.00171 -0.00196 -0.00222 D5 -0.00190 0.00031 -0.00005 -0.00076 0.01692 D6 0.04362 -0.00788 0.01055 0.00240 -0.00027 D7 -0.24039 0.00516 -0.01539 -0.04220 -0.03600 D8 -0.21837 -0.02827 0.02844 -0.04097 0.05924 D9 -0.00213 0.01788 0.00027 0.00112 0.00014 D10 -0.06400 -0.03261 -0.00284 -0.05643 -0.02046 D11 0.03165 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10391 0.00455 -0.02028 -0.05182 -0.00420 D13 -0.00320 0.00881 0.05258 0.01507 0.00650 D2 D3 D4 D5 D6 D2 0.22484 D3 -0.00443 0.15176 D4 -0.00121 -0.03174 0.13652 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00119 0.00040 -0.00218 0.00011 0.88669 D7 0.16811 -0.07188 -0.07626 -0.00514 -0.89386 D8 0.18345 -0.00901 0.00561 -0.00261 0.25350 D9 -0.00001 0.00042 -0.00285 -0.00097 0.22446 D10 0.09630 0.01842 -0.01310 -0.00283 0.00558 D11 0.00004 -0.00047 -0.00007 -0.00177 0.00251 D12 0.00156 0.00258 -0.00193 -0.00011 -0.00449 D13 0.01272 -0.00320 0.00221 -0.00041 0.00161 D7 D8 D9 D10 D11 D7 1.57875 D8 0.16866 0.94010 D9 -0.22246 -0.13998 0.26475 D10 0.26830 0.41818 0.00520 0.61950 D11 0.00162 -0.00033 0.00324 -0.05809 0.09907 D12 -0.01684 0.05453 -0.00225 -0.02240 -0.01555 D13 0.11630 0.12775 0.00120 0.22088 -0.01951 D12 D13 D12 0.13755 D13 -0.03304 0.15330 ANGLE THETA= 140.32616 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 45 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03522 0.00021 0.00000 0.00032 0.00032 2.03554 B2 2.03383 -0.00013 0.00000 -0.00022 -0.00022 2.03361 B3 2.67036 0.00001 0.00000 -0.00002 -0.00002 2.67034 B4 2.58402 0.00010 0.00000 -0.00002 -0.00002 2.58400 B5 2.02838 -0.00062 0.00000 -0.00097 -0.00097 2.02741 B6 2.03117 0.00025 0.00000 0.00043 0.00043 2.03160 B7 2.03200 0.00051 0.00000 0.00082 0.00082 2.03281 B8 4.71112 0.00133 0.00000 0.00209 0.00209 4.71321 B9 3.95350 0.00001 0.00000 -0.00001 -0.00001 3.95349 B10 2.58420 -0.00028 0.00000 -0.00019 -0.00019 2.58401 B11 2.02810 -0.00050 0.00000 -0.00075 -0.00075 2.02735 B12 2.67048 -0.00009 0.00000 -0.00010 -0.00010 2.67039 B13 2.03174 0.00065 0.00000 0.00103 0.00103 2.03277 B14 2.03527 0.00017 0.00000 0.00028 0.00028 2.03555 B15 2.03496 -0.00071 0.00000 -0.00113 -0.00113 2.03383 A1 1.97012 0.00003 0.00000 0.00017 0.00017 1.97029 A2 2.04923 -0.00007 0.00000 -0.00009 -0.00009 2.04914 A3 2.10357 0.00011 0.00000 0.00001 0.00001 2.10358 A4 2.09617 0.00009 0.00000 0.00017 0.00017 2.09635 A5 2.09546 0.00009 0.00000 0.00013 0.00013 2.09559 A6 2.05530 0.00000 0.00000 0.00001 0.00001 2.05531 A7 2.19502 0.00180 0.00000 0.00061 0.00061 2.19562 A8 1.75612 -0.00077 0.00000 -0.00009 -0.00009 1.75603 A9 1.75599 0.00013 0.00000 0.00001 0.00001 1.75601 A10 1.62905 0.00007 0.00000 0.00013 0.00013 1.62918 A11 2.10361 -0.00011 0.00000 -0.00004 -0.00004 2.10357 A12 2.07068 0.00007 0.00000 0.00009 0.00009 2.07078 A13 2.05474 0.00012 0.00000 0.00021 0.00021 2.05495 A14 2.04883 0.00008 0.00000 0.00017 0.00017 2.04900 D1 2.47952 -0.00001 0.00000 0.00015 0.00015 2.47967 D2 0.67266 -0.00007 0.00000 -0.00019 -0.00019 0.67246 D3 -0.56871 -0.00005 0.00000 -0.00012 -0.00012 -0.56883 D4 3.04349 0.00010 0.00000 0.00021 0.00021 3.04370 D5 2.79139 0.00006 0.00000 0.00008 0.00008 2.79147 D6 1.16410 0.00000 0.00000 0.00006 0.00006 1.16416 D7 1.18008 0.00007 0.00000 0.00005 0.00005 1.18013 D8 -0.96381 -0.00019 0.00000 -0.00011 -0.00011 -0.96392 D9 1.15646 0.00013 0.00000 0.00015 0.00015 1.15661 D10 1.18002 0.00016 0.00000 0.00012 0.00012 1.18014 D11 -1.60834 0.00005 0.00000 0.00003 0.00003 -1.60831 D12 -3.16325 -0.00008 0.00000 -0.00007 -0.00007 -3.16332 D13 0.67237 0.00005 0.00000 -0.00001 -0.00001 0.67235 Item Value Threshold Pt 4 Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.002089 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in energy=-3.944186D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.077163( 1) 3 3 H 1 1.076142( 2) 2 112.889( 16) 4 4 C 1 1.413084( 3) 3 117.407( 17) 2 142.075( 30) 0 5 5 C 4 1.367393( 4) 1 120.526( 18) 3 38.529( 31) 0 6 6 H 5 1.072862( 5) 4 120.112( 19) 1 -32.592( 32) 0 7 7 H 5 1.075076( 6) 4 120.069( 20) 1 174.391( 33) 0 8 8 H 4 1.075719( 7) 1 117.761( 21) 5 159.939( 34) 0 9 9 H 5 2.494124( 8) 4 125.800( 22) 1 66.702( 35) 0 10 10 C 5 2.092097( 9) 4 100.613( 23) 1 67.617( 36) 0 11 11 C 10 1.367402( 10) 5 100.612( 24) 4 -55.228( 37) 0 12 12 H 10 1.072829( 11) 5 93.345( 25) 4 66.269( 38) 0 13 13 C 11 1.413109( 12) 10 120.526( 26) 5 67.617( 39) 0 14 14 H 11 1.075695( 13) 10 118.647( 27) 5 -92.149( 40) 0 15 15 H 13 1.077169( 14) 11 117.740( 28) 10 -181.245( 41) 0 16 16 H 13 1.076256( 15) 11 117.399( 29) 10 38.523( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.077163 3 1 0 0.991404 0.000000 -0.418569 4 6 0 -0.984127 0.771041 -0.658632 5 6 0 -1.019774 0.831946 -2.024202 6 1 0 -0.109439 0.777734 -2.589343 7 1 0 -1.823539 1.346014 -2.519667 8 1 0 -1.871895 1.026860 -0.107636 9 1 0 -1.553784 -1.062810 -3.555667 10 6 0 -1.565742 -1.134737 -2.483489 11 6 0 -0.583136 -1.827515 -1.832082 12 1 0 -2.537936 -1.034775 -2.040986 13 6 0 -0.522067 -1.830124 -0.420297 14 1 0 0.309835 -2.087195 -2.372721 15 1 0 0.258290 -2.407376 0.046732 16 1 0 -1.454335 -1.873946 0.115690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 H 1.076142 1.794463 0.000000 4 C 1.413084 2.139158 2.134212 0.000000 5 C 2.414429 3.369056 2.704631 1.367393 0.000000 6 H 2.705835 3.749682 2.555188 2.119616 1.072862 7 H 3.389066 4.251380 3.761685 2.121004 1.075076 8 H 2.137760 2.441757 3.057712 1.075719 2.106497 9 H 4.023255 5.000692 4.177192 3.475678 2.494124 10 C 3.147522 4.051842 3.477143 2.701921 2.092097 11 C 2.652618 3.484762 2.795891 2.879284 2.701906 12 H 3.417236 4.151473 4.019855 2.754305 2.406189 13 C 1.948988 2.421630 2.374858 2.652614 3.147514 14 H 3.175246 4.044018 2.939325 3.575186 3.226563 15 H 2.421644 2.631342 2.559184 3.484749 4.051596 16 H 2.374900 2.559530 3.127099 2.795823 3.477044 6 7 8 9 10 6 H 0.000000 7 H 1.807190 0.000000 8 H 3.054044 2.433535 0.000000 9 H 2.531307 2.636001 4.044358 0.000000 10 C 2.406152 2.494373 3.226594 1.074654 0.000000 11 C 2.754116 3.476012 3.575202 2.120772 1.367402 12 H 3.079526 2.531335 2.903755 1.806543 1.072829 13 C 3.417008 4.023560 3.175239 3.388769 2.414454 14 H 2.903538 4.044725 4.425821 2.433475 2.106474 15 H 4.150788 5.000835 4.044192 4.250735 3.368787 16 H 4.019621 4.177267 2.939201 3.761209 2.704547 11 12 13 14 15 11 C 0.000000 12 H 2.119745 0.000000 13 C 1.413109 2.706093 0.000000 14 H 1.075695 3.054084 2.137781 0.000000 15 H 2.138733 3.749864 1.077169 2.441091 0.000000 16 H 2.134236 2.555318 1.076256 3.057771 1.795101 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.8894 H2-C1-C4=117.7811 H3-C1-C4=117.4072 C1-C4-C5=120.5262 C4-C5-H6=120.1117 C4-C5-H7=120.0687 H6-C5-H7=114.568 C1-C4-H8=117.7605 C5-C4-H8=118.6477 C4-C5-H9=125.7998 H6-C5-H9= 79.6208 H7-C5-H9= 85.423 C4-C5-C10=100.613 H6-C5-C10= 93.3417 H7-C5-C10= 98.8136 H9-C5-C10= 25.2005 C5-C10-C11=100.6119 C5-C10-H12= 93.3449 C11-C10-H12=120.126 C10-C11-C13=120.5259 C10-C11-H14=118.6467 C13-C11-H14=117.7622 C11-C13-H15=117.7401 C11-C13-H16=117.399 H15-C13-H16=112.9413 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941468 1.211906 -0.251744 2 1 0 -1.301255 2.124029 0.194201 3 1 0 -0.837035 1.281345 -1.320553 4 6 0 -1.412601 -0.010596 0.277718 5 6 0 -1.012577 -1.201453 -0.262286 6 1 0 -0.805231 -1.273632 -1.312443 7 1 0 -1.302603 -2.127347 0.200741 8 1 0 -1.805917 -0.004550 1.278935 9 1 0 1.302664 -2.126931 -0.200610 10 6 0 1.012717 -1.201379 0.262172 11 6 0 1.412601 -0.010414 -0.277719 12 1 0 0.805451 -1.273973 1.312282 13 6 0 0.941324 1.211997 0.251890 14 1 0 1.805910 -0.004243 -1.278914 15 1 0 1.301197 2.123800 -0.194652 16 1 0 0.836838 1.281137 1.320828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887248 4.0313643 2.4700397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7414566441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.622236953 A.U. after 9 cycles Convg = 0.7761D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001817320 -0.018991486 -0.002627227 2 1 0.000059375 0.000069728 -0.000126723 3 1 0.000122296 0.000491302 0.000268974 4 6 -0.002446400 0.001576158 -0.004400589 5 6 0.004243250 0.017129304 0.007098988 6 1 -0.000316298 -0.000750713 0.000025829 7 1 -0.000074067 0.000202548 -0.000017104 8 1 -0.000120734 0.000171135 -0.000086123 9 1 0.000023339 -0.000118486 -0.000491155 10 6 -0.002200427 -0.018667837 -0.002774548 11 6 -0.002134473 0.001801128 -0.004519841 12 1 0.000415110 0.000666879 0.000248495 13 6 0.004376448 0.017092450 0.007641479 14 1 -0.000016820 -0.000061098 -0.000221661 15 1 -0.000215094 -0.000003947 0.000041718 16 1 0.000101817 -0.000607065 -0.000060512 ------------------------------------------------------------------- Cartesian Forces: Max 0.018991486 RMS 0.005631049 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000127( 1) 3 H 1 0.000008( 2) 2 -0.000121( 16) 4 C 1 0.007759( 3) 3 -0.000202( 17) 2 -0.000131( 30) 0 5 C 4 -0.006329( 4) 1 -0.016933( 18) 3 0.000863( 31) 0 6 H 5 -0.000244( 5) 4 0.000167( 19) 1 0.001356( 32) 0 7 H 5 0.000160( 6) 4 -0.000123( 20) 1 0.000233( 33) 0 8 H 4 0.000096( 7) 1 0.000397( 21) 5 0.000112( 34) 0 9 H 5 0.000387( 8) 4 0.001502( 22) 1 -0.000265( 35) 0 10 C 5 -0.000370( 9) 4 -0.072443( 23) 1 -0.036632( 36) 0 11 C 10 -0.006342( 10) 5 -0.071565( 24) 4 0.002136( 37) 0 12 H 10 -0.000212( 11) 5 -0.001579( 25) 4 -0.000336( 38) 0 13 C 11 0.007769( 12) 10 -0.017253( 26) 5 -0.035081( 39) 0 14 H 11 0.000112( 13) 10 -0.000325( 27) 5 -0.000218( 40) 0 15 H 13 -0.000136( 14) 11 0.000220( 28) 10 -0.000242( 41) 0 16 H 13 -0.000094( 15) 11 -0.000027( 29) 10 0.001104( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072443332 RMS 0.018088262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39266 B2 0.00305 0.39500 B3 0.00396 0.00353 0.47986 B4 0.00182 0.00203 0.09426 0.50932 B5 0.00011 0.00047 0.00210 0.00428 0.39484 B6 0.00012 0.00000 0.00067 0.00374 0.00308 B7 0.00095 -0.00025 0.00655 0.00648 -0.00010 B8 -0.00068 0.00052 0.00481 -0.00347 0.00197 B9 0.00172 0.00045 -0.00908 0.03381 -0.00092 B10 -0.00047 0.00227 0.02719 -0.08674 -0.00040 B11 0.00008 -0.00005 0.00145 -0.00079 -0.00055 B12 -0.00166 -0.00052 -0.07225 0.02706 0.00128 B13 -0.00024 0.00043 0.00012 0.00021 0.00060 B14 0.00053 0.00071 -0.00176 -0.00030 0.00009 B15 0.00101 -0.00058 -0.00073 0.00189 -0.00064 A1 0.00255 0.02125 -0.02948 -0.02160 -0.00088 A2 -0.01794 0.02004 0.01302 -0.01400 0.00160 A3 0.01143 -0.00400 0.13936 0.08052 -0.00879 A4 -0.00068 0.00217 -0.00640 0.04496 0.00215 A5 0.00167 0.00006 0.00710 0.04157 -0.01812 A6 -0.00158 0.00484 0.03992 -0.03758 -0.00434 A7 0.00288 -0.00132 -0.01518 0.00616 -0.00904 A8 0.00416 0.01008 0.20946 -0.03986 0.00677 A9 0.00459 0.00907 0.14476 -0.19887 -0.00614 A10 0.00007 0.00019 0.01611 -0.02019 -0.00042 A11 0.00215 0.00164 -0.00926 -0.08574 -0.00064 A12 0.00023 -0.00004 0.00121 -0.00054 0.00040 A13 -0.00059 0.00003 0.01174 0.00047 0.00020 A14 -0.00034 0.00062 0.00298 -0.00308 -0.00001 D1 0.00827 -0.00043 0.02343 -0.03576 -0.00166 D2 -0.00268 -0.00244 -0.01161 -0.02819 -0.00273 D3 0.00033 0.00109 -0.01569 0.02619 0.01178 D4 -0.00049 0.00169 0.01154 -0.01659 -0.00917 D5 -0.00036 0.00042 -0.00232 0.00985 0.00182 D6 0.00042 -0.00005 0.00363 -0.00564 -0.00117 D7 0.00152 0.00047 0.14898 -0.03683 -0.00469 D8 -0.00371 0.00020 0.04182 -0.03742 -0.00361 D9 0.00000 -0.00008 -0.00007 -0.00177 0.00065 D10 0.00021 0.00601 0.09125 -0.13459 -0.00216 D11 0.00009 -0.00095 0.00094 0.00043 -0.00094 D12 -0.00033 -0.00002 0.03670 0.00334 -0.00025 D13 -0.00008 0.00007 -0.01319 0.00268 0.00030 B6 B7 B8 B9 B10 B6 0.39270 B7 0.00100 0.38851 B8 -0.00016 -0.00142 0.15271 B9 0.00153 0.00131 -0.05993 0.18646 B10 -0.00067 -0.00016 -0.01059 0.04384 0.51040 B11 0.00074 0.00049 0.00127 0.00110 0.00448 B12 -0.00007 0.00024 0.00532 -0.00898 0.09401 B13 -0.00018 -0.00034 -0.00099 0.00138 0.00628 B14 -0.00003 -0.00018 -0.00086 0.00206 0.00180 B15 0.00026 0.00096 0.00354 -0.00214 0.00191 A1 -0.00138 0.00150 -0.00135 -0.00264 -0.00058 A2 -0.00197 0.00689 -0.00093 -0.00532 -0.00290 A3 0.00773 -0.02296 -0.00036 0.04491 -0.08498 A4 -0.01831 0.00509 -0.00150 -0.00502 0.00308 A5 0.00245 -0.00203 -0.00116 -0.00465 -0.00029 A6 0.00131 0.00119 0.00039 -0.00076 0.00019 A7 0.00636 0.00750 0.77520 -0.14146 0.04664 A8 -0.00803 -0.00748 -0.78033 0.46269 -0.22902 A9 0.00155 0.00001 -0.00111 0.34085 -0.08162 A10 0.00009 0.00116 0.00118 0.03393 -0.04240 A11 0.00020 0.00024 -0.00452 0.05258 0.11758 A12 -0.00025 -0.00001 -0.00117 0.00023 0.03903 A13 -0.00021 -0.00013 -0.00089 -0.00438 -0.00438 A14 -0.00007 -0.00039 -0.00100 -0.00609 -0.00545 D1 0.00117 -0.00057 -0.00074 -0.01497 0.00344 D2 0.00010 -0.00054 -0.00003 0.01847 0.00589 D3 0.01071 0.00094 0.00429 -0.03781 0.01726 D4 -0.00807 -0.00053 -0.00327 0.01795 -0.00830 D5 -0.00080 0.00624 -0.00005 -0.00167 -0.00065 D6 -0.00016 0.00141 -0.03289 0.01415 0.05740 D7 -0.00147 -0.00082 0.02572 0.14347 -0.20067 D8 0.00064 0.00081 -0.00258 -0.00126 -0.03878 D9 -0.00027 0.00004 -0.00123 -0.00478 0.03461 D10 -0.00029 0.00102 0.00427 0.12352 -0.03443 D11 0.00001 0.00005 0.00799 -0.00760 0.00185 D12 -0.00020 -0.00036 -0.00101 -0.01381 -0.03800 D13 -0.00004 0.00071 0.00009 0.03310 0.00981 B11 B12 B13 B14 B15 B11 0.39493 B12 0.00216 0.47917 B13 -0.00015 0.00658 0.38843 B14 0.00004 0.00397 0.00097 0.39269 B15 0.00011 0.00321 0.00042 0.00325 0.39379 A1 -0.00005 0.01430 -0.00059 0.00008 0.00047 A2 -0.00024 0.00518 -0.00047 0.00001 0.00074 A3 -0.00105 -0.01094 0.00053 0.00203 0.00151 A4 0.00071 -0.00378 -0.00043 -0.00008 0.00034 A5 0.00001 -0.00096 0.00003 -0.00014 0.00035 A6 -0.00001 -0.00137 -0.00005 -0.00026 0.00047 A7 0.00628 -0.00981 0.01402 0.00429 -0.00805 A8 -0.01301 0.14168 -0.01444 0.00029 0.01659 A9 -0.00817 0.20771 -0.00105 0.00641 0.00845 A10 -0.01383 0.01863 -0.00216 0.00002 -0.00197 A11 -0.00422 0.10196 -0.02308 0.01278 -0.00847 A12 0.00482 -0.03831 0.00123 0.00133 -0.00435 A13 0.00015 0.04068 -0.00223 0.00237 -0.01755 A14 0.00216 0.04496 0.00511 -0.01832 0.00244 D1 -0.00044 0.03771 -0.00002 -0.00042 -0.00023 D2 -0.00008 0.02331 0.00046 -0.00035 0.00010 D3 -0.00005 -0.01435 -0.00064 0.00009 -0.00058 D4 0.00015 0.01013 -0.00001 0.00004 0.00079 D5 0.00093 -0.00061 0.00003 0.00002 0.00085 D6 -0.03904 0.01894 -0.00248 0.00296 0.00013 D7 0.03578 0.07744 0.00417 -0.00274 0.00498 D8 -0.02142 0.05188 -0.00622 -0.00157 -0.00011 D9 -0.00209 -0.00154 0.00469 -0.00065 0.00177 D10 -0.00290 0.15876 0.00716 0.00095 0.00532 D11 -0.00046 -0.00982 -0.00616 0.00083 -0.00191 D12 -0.00169 0.00494 0.00021 0.00790 0.00944 D13 -0.00094 -0.01619 -0.00093 -0.01065 -0.01161 A1 A2 A3 A4 A5 A1 0.25928 A2 0.11713 0.28547 A3 -0.05868 -0.02187 0.65045 A4 -0.00147 0.00035 -0.02003 0.26431 A5 -0.00553 -0.00501 0.03485 0.09137 0.26282 A6 0.00445 0.02298 0.13968 -0.02217 0.00601 A7 0.00506 0.00255 0.00530 0.00598 0.00570 A8 -0.06370 -0.04584 0.22311 0.02369 0.01067 A9 -0.03080 -0.05037 -0.04842 0.02075 -0.00219 A10 -0.00157 -0.00233 -0.01037 -0.00297 0.00283 A11 -0.00271 0.00855 -0.00861 0.00057 -0.00270 A12 0.00007 0.00072 0.00250 -0.00084 0.00063 A13 -0.00220 -0.00278 -0.00850 -0.00001 0.00017 A14 0.00033 0.00067 0.00540 0.00003 -0.00006 D1 -0.02529 -0.05848 -0.09692 -0.00146 0.00153 D2 0.03611 -0.03147 -0.11303 -0.00239 -0.00100 D3 0.00181 0.00215 0.00309 -0.01416 -0.05159 D4 -0.00368 -0.00085 -0.01060 0.05066 0.01909 D5 0.00486 -0.01074 -0.03143 -0.00451 0.00417 D6 0.00023 -0.00041 -0.00767 -0.00090 0.00379 D7 -0.01659 -0.05885 -0.01964 -0.00972 0.02116 D8 0.01510 -0.04289 -0.24246 0.00269 0.00092 D9 -0.00011 -0.00021 -0.00116 -0.00031 0.00015 D10 -0.00918 -0.04289 -0.19223 0.00422 -0.00046 D11 0.00011 0.00107 0.00274 0.00088 0.00017 D12 -0.00259 -0.00030 -0.01402 0.00050 0.00026 D13 0.00212 -0.00265 -0.02201 -0.00083 0.00015 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00039 6.36494 A8 0.00451 -6.34359 7.32214 A9 0.00074 -0.04771 0.48434 0.91297 A10 -0.00114 -0.03039 -0.01269 -0.00365 0.19516 A11 -0.00322 0.05150 -0.09478 0.20416 -0.00861 A12 0.00037 -0.00519 0.00312 -0.00998 -0.00652 A13 0.00065 0.01249 -0.03856 -0.05824 -0.00038 A14 -0.00081 -0.00026 -0.04479 -0.03752 -0.00181 D1 -0.00048 0.00367 -0.18169 -0.08566 -0.00291 D2 0.00097 -0.00036 -0.04390 0.07961 0.00100 D3 -0.00875 -0.01032 0.10027 0.03487 -0.00732 D4 -0.00462 0.00457 -0.08397 -0.02000 -0.00683 D5 -0.02716 0.00044 -0.00353 -0.00259 0.00014 D6 -0.00053 -0.13323 0.13233 -0.09538 0.06621 D7 0.00319 0.15392 0.12070 0.27033 -0.07273 D8 0.00454 0.13328 -0.17971 -0.04659 0.04849 D9 0.00010 -0.10513 0.11960 -0.03130 -0.00462 D10 0.00285 -0.01645 0.22101 0.27049 -0.03428 D11 -0.00030 -0.02315 0.02546 -0.00202 -0.02618 D12 0.00068 0.00005 -0.08003 -0.17245 -0.00171 D13 0.00086 0.00059 0.15791 0.13065 0.00722 A11 A12 A13 A14 D1 A11 0.65150 A12 0.14117 0.29825 A13 -0.00293 0.00594 0.26206 A14 -0.01580 -0.02225 0.09054 0.26342 D1 -0.01735 -0.00095 -0.00002 0.00010 0.15269 D2 -0.03753 -0.00165 0.00194 -0.00175 0.10846 D3 0.00846 -0.00076 0.00117 0.00223 0.00178 D4 -0.00467 -0.00078 -0.00165 -0.00191 -0.00218 D5 -0.00189 0.00031 -0.00006 -0.00076 0.01692 D6 0.04334 -0.00788 0.01068 0.00242 -0.00037 D7 -0.24017 0.00515 -0.01550 -0.04221 -0.03592 D8 -0.21819 -0.02831 0.02809 -0.04115 0.05927 D9 -0.00216 0.01787 0.00024 0.00109 0.00012 D10 -0.06406 -0.03260 -0.00276 -0.05640 -0.02047 D11 0.03164 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10399 0.00455 -0.02020 -0.05180 -0.00422 D13 -0.00310 0.00879 0.05244 0.01501 0.00652 D2 D3 D4 D5 D6 D2 0.22485 D3 -0.00439 0.15183 D4 -0.00124 -0.03180 0.13658 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00127 0.00043 -0.00221 0.00012 0.88638 D7 0.16805 -0.07190 -0.07624 -0.00514 -0.89362 D8 0.18344 -0.00888 0.00550 -0.00263 0.25404 D9 0.00000 0.00045 -0.00288 -0.00098 0.22449 D10 0.09631 0.01839 -0.01308 -0.00283 0.00545 D11 0.00005 -0.00047 -0.00007 -0.00177 0.00250 D12 0.00158 0.00257 -0.00192 -0.00010 -0.00463 D13 0.01270 -0.00316 0.00218 -0.00041 0.00183 D7 D8 D9 D10 D11 D7 1.57855 D8 0.16823 0.93964 D9 -0.22248 -0.13993 0.26476 D10 0.26841 0.41832 0.00519 0.61946 D11 0.00162 -0.00031 0.00324 -0.05810 0.09907 D12 -0.01673 0.05470 -0.00225 -0.02244 -0.01555 D13 0.11612 0.12752 0.00121 0.22094 -0.01951 D12 D13 D12 0.13749 D13 -0.03296 0.15320 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.88598 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 45 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03554 0.00000 0.00000 0.00001 0.00000 2.03554 B2 2.03361 0.00000 0.00000 0.00000 0.00000 2.03361 B3 2.67034 0.00000 0.00000 0.00000 0.00000 2.67034 B4 2.58400 -0.00001 0.00000 -0.00001 -0.00001 2.58399 B5 2.02741 0.00000 0.00001 -0.00001 0.00000 2.02742 B6 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 B7 2.03281 0.00000 -0.00001 0.00001 0.00000 2.03281 B8 4.71321 0.00001 -0.00003 0.00010 0.00008 4.71329 B9 3.95349 -0.00001 -0.00001 -0.00001 -0.00001 3.95348 B10 2.58401 0.00000 0.00000 0.00000 0.00000 2.58402 B11 2.02735 0.00000 0.00001 0.00000 0.00000 2.02736 B12 2.67039 0.00001 0.00000 0.00000 0.00000 2.67039 B13 2.03277 0.00000 -0.00001 0.00001 0.00000 2.03277 B14 2.03555 0.00000 0.00000 0.00000 0.00000 2.03555 B15 2.03383 0.00000 0.00001 -0.00002 -0.00001 2.03382 A1 1.97029 0.00000 0.00000 0.00000 0.00000 1.97029 A2 2.04914 0.00000 0.00000 -0.00001 -0.00001 2.04914 A3 2.10358 0.00000 0.00000 0.00000 0.00000 2.10358 A4 2.09635 0.00000 0.00000 0.00001 0.00001 2.09635 A5 2.09559 0.00000 0.00000 0.00001 0.00001 2.09560 A6 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 A7 2.19562 -0.00004 0.00000 -0.00002 -0.00002 2.19560 A8 1.75603 0.00002 0.00000 0.00000 0.00001 1.75603 A9 1.75601 0.00000 0.00000 0.00000 0.00000 1.75601 A10 1.62918 0.00000 0.00000 0.00000 0.00000 1.62917 A11 2.10357 0.00000 0.00000 0.00000 0.00000 2.10358 A12 2.07078 0.00000 0.00000 0.00000 0.00000 2.07077 A13 2.05495 0.00000 0.00000 0.00000 0.00000 2.05495 A14 2.04900 0.00000 0.00000 0.00000 0.00000 2.04900 D1 2.47967 0.00000 0.00000 -0.00001 -0.00001 2.47966 D2 0.67246 0.00000 0.00000 0.00001 0.00001 0.67247 D3 -0.56883 0.00000 0.00000 0.00001 0.00001 -0.56883 D4 3.04370 0.00000 0.00000 0.00000 0.00000 3.04370 D5 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 D6 1.16416 0.00000 0.00000 0.00000 0.00000 1.16416 D7 1.18013 0.00000 0.00000 0.00000 0.00000 1.18013 D8 -0.96392 0.00001 0.00000 0.00000 0.00001 -0.96391 D9 1.15661 0.00000 0.00000 0.00000 0.00000 1.15661 D10 1.18014 0.00000 0.00000 -0.00001 -0.00001 1.18013 D11 -1.60831 0.00000 0.00000 0.00000 0.00000 -1.60831 D12 -3.16332 0.00000 0.00000 0.00000 0.00000 -3.16332 D13 0.67235 0.00001 0.00000 0.00002 0.00001 0.67237 Item Value Threshold Pt 4 Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in energy=-1.138870D-09 Optimization completed. -- Optimized point # 4 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0772 -DE/DX = -0.0001 ! ! B2 1.0761 -DE/DX = 0.0 ! ! B3 1.4131 -DE/DX = 0.0078 ! ! B4 1.3674 -DE/DX = -0.0063 ! ! B5 1.0729 -DE/DX = -0.0002 ! ! B6 1.0751 -DE/DX = 0.0002 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.4942 -DE/DX = 0.0004 ! ! B9 2.0921 -DE/DX = -0.0004 ! ! B10 1.3674 -DE/DX = -0.0063 ! ! B11 1.0728 -DE/DX = -0.0002 ! ! B12 1.4131 -DE/DX = 0.0078 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0772 -DE/DX = -0.0001 ! ! B15 1.0763 -DE/DX = -0.0001 ! ! A1 112.8895 -DE/DX = -0.0001 ! ! A2 117.4068 -DE/DX = -0.0002 ! ! A3 120.5264 -DE/DX = -0.0169 ! ! A4 120.1121 -DE/DX = 0.0002 ! ! A5 120.0691 -DE/DX = -0.0001 ! ! A6 117.7605 -DE/DX = 0.0004 ! ! A7 125.7986 -DE/DX = 0.0015 ! ! A8 100.6133 -DE/DX = -0.0724 ! ! A9 100.612 -DE/DX = -0.0716 ! ! A10 93.3448 -DE/DX = -0.0016 ! ! A11 120.526 -DE/DX = -0.0173 ! ! A12 118.6466 -DE/DX = -0.0003 ! ! A13 117.7402 -DE/DX = 0.0002 ! ! A14 117.3988 -DE/DX = 0.0 ! ! D1 142.0742 -DE/DX = -0.0001 ! ! D2 38.5297 -DE/DX = 0.0009 ! ! D3 -32.5913 -DE/DX = 0.0014 ! ! D4 174.3913 -DE/DX = 0.0002 ! ! D5 159.9396 -DE/DX = 0.0001 ! ! D6 66.7016 -DE/DX = -0.0003 ! ! D7 67.6166 -DE/DX = -0.0366 ! ! D8 -55.2281 -DE/DX = 0.0021 ! ! D9 66.2689 -DE/DX = -0.0003 ! ! D10 67.6166 -DE/DX = -0.0351 ! ! D11 -92.1494 -DE/DX = -0.0002 ! ! D12 -181.2448 -DE/DX = -0.0002 ! ! D13 38.5239 -DE/DX = 0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.14564 NET REACTION COORDINATE UP TO THIS POINT = 0.39708 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.077599( 1) 3 3 H 1 1.076431( 2) 2 112.700( 16) 4 4 C 1 1.417930( 3) 3 117.096( 17) 2 140.892( 30) 0 5 5 C 4 1.363126( 4) 1 120.536( 18) 3 39.038( 31) 0 6 6 H 5 1.072127( 5) 4 120.356( 19) 1 -31.921( 32) 0 7 7 H 5 1.075138( 6) 4 120.279( 20) 1 173.733( 33) 0 8 8 H 4 1.076109( 7) 1 117.679( 21) 5 160.015( 34) 0 9 9 H 5 2.503088( 8) 4 125.506( 22) 1 66.585( 35) 0 10 10 C 5 2.106635( 9) 4 100.351( 23) 1 67.455( 36) 0 11 11 C 10 1.363075( 10) 5 100.354( 24) 4 -55.283( 37) 0 12 12 H 10 1.072201( 11) 5 92.723( 25) 4 66.253( 38) 0 13 13 C 11 1.417924( 12) 10 120.534( 26) 5 67.457( 39) 0 14 14 H 11 1.076188( 13) 10 118.741( 27) 5 -92.350( 40) 0 15 15 H 13 1.077581( 14) 11 117.485( 28) 10 -181.954( 41) 0 16 16 H 13 1.076080( 15) 11 117.102( 29) 10 39.043( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.077599 3 1 0 0.993047 0.000000 -0.415405 4 6 0 -0.973803 0.796244 -0.654393 5 6 0 -1.004874 0.873375 -2.014980 6 1 0 -0.098163 0.801630 -2.582593 7 1 0 -1.803615 1.395535 -2.510242 8 1 0 -1.858300 1.059545 -0.100905 9 1 0 -1.563369 -1.010613 -3.565503 10 6 0 -1.578142 -1.096643 -2.492790 11 6 0 -0.604895 -1.798641 -1.846288 12 1 0 -2.546404 -0.977219 -2.048019 13 6 0 -0.542456 -1.806301 -0.429760 14 1 0 0.285889 -2.066785 -2.387383 15 1 0 0.227242 -2.403409 0.030900 16 1 0 -1.476927 -1.851544 0.101903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077599 0.000000 3 H 1.076431 1.793098 0.000000 4 C 1.417930 2.140582 2.135326 0.000000 5 C 2.415099 3.366987 2.704277 1.363126 0.000000 6 H 2.705926 3.748233 2.555397 2.117718 1.072127 7 H 3.391439 4.251252 3.762603 2.119414 1.075138 8 H 2.141517 2.442291 3.058059 1.076109 2.103967 9 H 4.022222 5.002384 4.180875 3.476619 2.503088 10 C 3.147564 4.054729 3.482695 2.707019 2.106635 11 C 2.647600 3.485703 2.799278 2.879260 2.707048 12 H 3.410794 4.148327 4.018470 2.749626 2.408756 13 C 1.934341 2.414355 2.370802 2.647595 3.147605 14 H 3.170635 4.044679 2.942851 3.575893 3.232537 15 H 2.414326 2.631272 2.561644 3.485673 4.054757 16 H 2.370635 2.561544 3.129951 2.799268 3.482703 6 7 8 9 10 6 H 0.000000 7 H 1.807353 0.000000 8 H 3.053421 2.433266 0.000000 9 H 2.529262 2.638340 4.046723 0.000000 10 C 2.408702 2.502418 3.232452 1.076258 0.000000 11 C 2.749606 3.475705 3.575837 2.120226 1.363075 12 H 3.073103 2.528903 2.900543 1.808377 1.072201 13 C 3.410776 4.021278 3.170593 3.392383 2.415026 14 H 2.900588 4.045835 4.427128 2.433767 2.104019 15 H 4.148314 5.001376 4.044615 4.252091 3.366906 16 H 4.018314 4.180138 2.942960 3.763576 2.704173 11 12 13 14 15 11 C 0.000000 12 H 2.117755 0.000000 13 C 1.417924 2.705910 0.000000 14 H 1.076188 3.053556 2.141564 0.000000 15 H 2.140568 3.748204 1.077581 2.442303 0.000000 16 H 2.135108 2.555464 1.076080 3.057841 1.792704 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.7002 H2-C1-C4=117.4848 H3-C1-C4=117.0955 C1-C4-C5=120.5362 C4-C5-H6=120.3564 C4-C5-H7=120.2787 H6-C5-H7=114.64 C1-C4-H8=117.6788 C5-C4-H8=118.7379 C4-C5-H9=125.5059 H6-C5-H9= 79.0694 H7-C5-H9= 85.0916 C4-C5-C10=100.351 H6-C5-C10= 92.7215 H7-C5-C10= 98.4835 H9-C5-C10= 25.1674 C5-C10-C11=100.3544 C5-C10-H12= 92.7226 C11-C10-H12=120.3584 C10-C11-C13=120.5342 C10-C11-H14=118.7409 C13-C11-H14=117.6777 C11-C13-H15=117.4853 C11-C13-H16=117.1019 H15-C13-H16=112.6918 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934603 1.212697 0.250885 2 1 0 1.302264 2.122936 -0.193535 3 1 0 0.840020 1.281568 1.320939 4 6 0 1.412611 -0.013144 -0.277648 5 6 0 1.019334 -1.200882 0.263392 6 1 0 0.801367 -1.273517 1.310613 7 1 0 1.302637 -2.128310 -0.200870 8 1 0 1.806645 -0.005951 -1.278995 9 1 0 -1.304879 -2.128040 0.201251 10 6 0 -1.020351 -1.199924 -0.263481 11 6 0 -1.412600 -0.011930 0.277615 12 1 0 -0.802458 -1.272727 -1.310781 13 6 0 -0.933528 1.213508 -0.250874 14 1 0 -1.806654 -0.004407 1.279037 15 1 0 -1.300378 2.124041 0.193571 16 1 0 -0.838972 1.282457 -1.320571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883184 4.0305587 2.4694807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7382882732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.623461146 A.U. after 13 cycles Convg = 0.4630D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002608310 -0.022005778 -0.003006091 2 1 0.000120192 0.000034064 -0.000270121 3 1 0.000197427 0.000476365 0.000283528 4 6 -0.003057056 0.001862329 -0.004554365 5 6 0.004712478 0.020045484 0.007981554 6 1 -0.000027540 -0.000935897 -0.000107874 7 1 0.000002995 0.000238885 0.000129803 8 1 0.000123991 0.000147499 -0.000242559 9 1 -0.000000887 -0.000322476 0.000752233 10 6 -0.002942901 -0.021375547 -0.005130782 11 6 -0.001718413 0.001869720 -0.005177254 12 1 0.000246799 0.000799486 0.000406126 13 6 0.005845342 0.019665899 0.008945269 14 1 -0.000347140 -0.000000098 -0.000069157 15 1 -0.000256637 0.000083100 -0.000054282 16 1 -0.000290341 -0.000583037 0.000113973 ------------------------------------------------------------------- Cartesian Forces: Max 0.022005778 RMS 0.006536972 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000270( 1) 3 H 1 0.000073( 2) 2 -0.000245( 16) 4 C 1 0.009116( 3) 3 -0.000251( 17) 2 -0.000064( 30) 0 5 C 4 -0.006792( 4) 1 -0.019554( 18) 3 0.000870( 31) 0 6 H 5 0.000096( 5) 4 0.000015( 19) 1 0.001639( 32) 0 7 H 5 0.000054( 6) 4 -0.000337( 20) 1 0.000366( 33) 0 8 H 4 -0.000191( 7) 1 0.000455( 21) 5 0.000176( 34) 0 9 H 5 -0.000223( 8) 4 -0.003716( 22) 1 -0.000209( 35) 0 10 C 5 -0.000357( 9) 4 -0.079487( 23) 1 -0.043536( 36) 0 11 C 10 -0.006743( 10) 5 -0.083844( 24) 4 0.002036( 37) 0 12 H 10 0.000035( 11) 5 -0.001843( 25) 4 -0.000387( 38) 0 13 C 11 0.009126( 12) 10 -0.019946( 26) 5 -0.041452( 39) 0 14 H 11 -0.000253( 13) 10 -0.000369( 27) 5 -0.000301( 40) 0 15 H 13 -0.000253( 14) 11 0.000116( 28) 10 -0.000168( 41) 0 16 H 13 0.000333( 15) 11 -0.000108( 29) 10 0.001030( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.083844191 RMS 0.020717653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39266 B2 0.00305 0.39500 B3 0.00396 0.00353 0.47986 B4 0.00182 0.00203 0.09426 0.50932 B5 0.00011 0.00047 0.00210 0.00428 0.39484 B6 0.00012 0.00000 0.00067 0.00374 0.00308 B7 0.00095 -0.00025 0.00655 0.00648 -0.00010 B8 -0.00068 0.00052 0.00481 -0.00347 0.00197 B9 0.00172 0.00045 -0.00908 0.03381 -0.00092 B10 -0.00047 0.00227 0.02719 -0.08674 -0.00040 B11 0.00008 -0.00005 0.00145 -0.00079 -0.00055 B12 -0.00166 -0.00052 -0.07225 0.02706 0.00128 B13 -0.00024 0.00043 0.00012 0.00021 0.00060 B14 0.00053 0.00071 -0.00176 -0.00030 0.00009 B15 0.00101 -0.00058 -0.00073 0.00189 -0.00064 A1 0.00255 0.02125 -0.02948 -0.02160 -0.00088 A2 -0.01794 0.02004 0.01302 -0.01400 0.00160 A3 0.01143 -0.00400 0.13936 0.08052 -0.00879 A4 -0.00068 0.00217 -0.00640 0.04496 0.00215 A5 0.00167 0.00006 0.00710 0.04157 -0.01812 A6 -0.00158 0.00484 0.03992 -0.03758 -0.00434 A7 0.00288 -0.00132 -0.01518 0.00616 -0.00904 A8 0.00416 0.01008 0.20946 -0.03986 0.00677 A9 0.00459 0.00907 0.14476 -0.19887 -0.00614 A10 0.00007 0.00019 0.01611 -0.02019 -0.00042 A11 0.00215 0.00164 -0.00926 -0.08574 -0.00064 A12 0.00023 -0.00004 0.00121 -0.00054 0.00040 A13 -0.00059 0.00003 0.01174 0.00047 0.00020 A14 -0.00034 0.00062 0.00298 -0.00308 -0.00001 D1 0.00827 -0.00043 0.02343 -0.03576 -0.00166 D2 -0.00268 -0.00244 -0.01161 -0.02819 -0.00273 D3 0.00033 0.00109 -0.01569 0.02619 0.01178 D4 -0.00049 0.00169 0.01154 -0.01659 -0.00917 D5 -0.00036 0.00042 -0.00232 0.00985 0.00182 D6 0.00042 -0.00005 0.00363 -0.00564 -0.00117 D7 0.00152 0.00047 0.14898 -0.03683 -0.00469 D8 -0.00371 0.00020 0.04182 -0.03742 -0.00361 D9 0.00000 -0.00008 -0.00007 -0.00177 0.00065 D10 0.00021 0.00601 0.09125 -0.13459 -0.00216 D11 0.00009 -0.00095 0.00094 0.00043 -0.00094 D12 -0.00033 -0.00002 0.03670 0.00334 -0.00025 D13 -0.00008 0.00007 -0.01319 0.00268 0.00030 B6 B7 B8 B9 B10 B6 0.39270 B7 0.00100 0.38851 B8 -0.00016 -0.00142 0.15271 B9 0.00153 0.00131 -0.05993 0.18646 B10 -0.00067 -0.00016 -0.01059 0.04384 0.51040 B11 0.00074 0.00049 0.00127 0.00110 0.00448 B12 -0.00007 0.00024 0.00532 -0.00898 0.09401 B13 -0.00018 -0.00034 -0.00099 0.00138 0.00628 B14 -0.00003 -0.00018 -0.00086 0.00206 0.00180 B15 0.00026 0.00096 0.00354 -0.00214 0.00191 A1 -0.00138 0.00150 -0.00135 -0.00264 -0.00058 A2 -0.00197 0.00689 -0.00093 -0.00532 -0.00290 A3 0.00773 -0.02296 -0.00036 0.04491 -0.08498 A4 -0.01831 0.00509 -0.00150 -0.00502 0.00308 A5 0.00245 -0.00203 -0.00116 -0.00465 -0.00029 A6 0.00131 0.00119 0.00039 -0.00076 0.00019 A7 0.00636 0.00750 0.77520 -0.14146 0.04664 A8 -0.00803 -0.00748 -0.78033 0.46269 -0.22902 A9 0.00155 0.00001 -0.00111 0.34085 -0.08162 A10 0.00009 0.00116 0.00118 0.03393 -0.04240 A11 0.00020 0.00024 -0.00452 0.05258 0.11758 A12 -0.00025 -0.00001 -0.00117 0.00023 0.03903 A13 -0.00021 -0.00013 -0.00089 -0.00438 -0.00438 A14 -0.00007 -0.00039 -0.00100 -0.00609 -0.00545 D1 0.00117 -0.00057 -0.00074 -0.01497 0.00344 D2 0.00010 -0.00054 -0.00003 0.01847 0.00589 D3 0.01071 0.00094 0.00429 -0.03781 0.01726 D4 -0.00807 -0.00053 -0.00327 0.01795 -0.00830 D5 -0.00080 0.00624 -0.00005 -0.00167 -0.00065 D6 -0.00016 0.00141 -0.03289 0.01415 0.05740 D7 -0.00147 -0.00082 0.02572 0.14347 -0.20067 D8 0.00064 0.00081 -0.00258 -0.00126 -0.03878 D9 -0.00027 0.00004 -0.00123 -0.00478 0.03461 D10 -0.00029 0.00102 0.00427 0.12352 -0.03443 D11 0.00001 0.00005 0.00799 -0.00760 0.00185 D12 -0.00020 -0.00036 -0.00101 -0.01381 -0.03800 D13 -0.00004 0.00071 0.00009 0.03310 0.00981 B11 B12 B13 B14 B15 B11 0.39493 B12 0.00216 0.47917 B13 -0.00015 0.00658 0.38843 B14 0.00004 0.00397 0.00097 0.39269 B15 0.00011 0.00321 0.00042 0.00325 0.39379 A1 -0.00005 0.01430 -0.00059 0.00008 0.00047 A2 -0.00024 0.00518 -0.00047 0.00001 0.00074 A3 -0.00105 -0.01094 0.00053 0.00203 0.00151 A4 0.00071 -0.00378 -0.00043 -0.00008 0.00034 A5 0.00001 -0.00096 0.00003 -0.00014 0.00035 A6 -0.00001 -0.00137 -0.00005 -0.00026 0.00047 A7 0.00628 -0.00981 0.01402 0.00429 -0.00805 A8 -0.01301 0.14168 -0.01444 0.00029 0.01659 A9 -0.00817 0.20771 -0.00105 0.00641 0.00845 A10 -0.01383 0.01863 -0.00216 0.00002 -0.00197 A11 -0.00422 0.10196 -0.02308 0.01278 -0.00847 A12 0.00482 -0.03831 0.00123 0.00133 -0.00435 A13 0.00015 0.04068 -0.00223 0.00237 -0.01755 A14 0.00216 0.04496 0.00511 -0.01832 0.00244 D1 -0.00044 0.03771 -0.00002 -0.00042 -0.00023 D2 -0.00008 0.02331 0.00046 -0.00035 0.00010 D3 -0.00005 -0.01435 -0.00064 0.00009 -0.00058 D4 0.00015 0.01013 -0.00001 0.00004 0.00079 D5 0.00093 -0.00061 0.00003 0.00002 0.00085 D6 -0.03904 0.01894 -0.00248 0.00296 0.00013 D7 0.03578 0.07744 0.00417 -0.00274 0.00498 D8 -0.02142 0.05188 -0.00622 -0.00157 -0.00011 D9 -0.00209 -0.00154 0.00469 -0.00065 0.00177 D10 -0.00290 0.15876 0.00716 0.00095 0.00532 D11 -0.00046 -0.00982 -0.00616 0.00083 -0.00191 D12 -0.00169 0.00494 0.00021 0.00790 0.00944 D13 -0.00094 -0.01619 -0.00093 -0.01065 -0.01161 A1 A2 A3 A4 A5 A1 0.25928 A2 0.11713 0.28547 A3 -0.05868 -0.02187 0.65045 A4 -0.00147 0.00035 -0.02003 0.26431 A5 -0.00553 -0.00501 0.03485 0.09137 0.26282 A6 0.00445 0.02298 0.13968 -0.02217 0.00601 A7 0.00506 0.00255 0.00530 0.00598 0.00570 A8 -0.06370 -0.04584 0.22311 0.02369 0.01067 A9 -0.03080 -0.05037 -0.04842 0.02075 -0.00219 A10 -0.00157 -0.00233 -0.01037 -0.00297 0.00283 A11 -0.00271 0.00855 -0.00861 0.00057 -0.00270 A12 0.00007 0.00072 0.00250 -0.00084 0.00063 A13 -0.00220 -0.00278 -0.00850 -0.00001 0.00017 A14 0.00033 0.00067 0.00540 0.00003 -0.00006 D1 -0.02529 -0.05848 -0.09692 -0.00146 0.00153 D2 0.03611 -0.03147 -0.11303 -0.00239 -0.00100 D3 0.00181 0.00215 0.00309 -0.01416 -0.05159 D4 -0.00368 -0.00085 -0.01060 0.05066 0.01909 D5 0.00486 -0.01074 -0.03143 -0.00451 0.00417 D6 0.00023 -0.00041 -0.00767 -0.00090 0.00379 D7 -0.01659 -0.05885 -0.01964 -0.00972 0.02116 D8 0.01510 -0.04289 -0.24246 0.00269 0.00092 D9 -0.00011 -0.00021 -0.00116 -0.00031 0.00015 D10 -0.00918 -0.04289 -0.19223 0.00422 -0.00046 D11 0.00011 0.00107 0.00274 0.00088 0.00017 D12 -0.00259 -0.00030 -0.01402 0.00050 0.00026 D13 0.00212 -0.00265 -0.02201 -0.00083 0.00015 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00039 6.36494 A8 0.00451 -6.34359 7.32214 A9 0.00074 -0.04771 0.48434 0.91297 A10 -0.00114 -0.03039 -0.01269 -0.00365 0.19516 A11 -0.00322 0.05150 -0.09478 0.20416 -0.00861 A12 0.00037 -0.00519 0.00312 -0.00998 -0.00652 A13 0.00065 0.01249 -0.03856 -0.05824 -0.00038 A14 -0.00081 -0.00026 -0.04479 -0.03752 -0.00181 D1 -0.00048 0.00367 -0.18169 -0.08566 -0.00291 D2 0.00097 -0.00036 -0.04390 0.07961 0.00100 D3 -0.00875 -0.01032 0.10027 0.03487 -0.00732 D4 -0.00462 0.00457 -0.08397 -0.02000 -0.00683 D5 -0.02716 0.00044 -0.00353 -0.00259 0.00014 D6 -0.00053 -0.13323 0.13233 -0.09538 0.06621 D7 0.00319 0.15392 0.12070 0.27033 -0.07273 D8 0.00454 0.13328 -0.17971 -0.04659 0.04849 D9 0.00010 -0.10513 0.11960 -0.03130 -0.00462 D10 0.00285 -0.01645 0.22101 0.27049 -0.03428 D11 -0.00030 -0.02315 0.02546 -0.00202 -0.02618 D12 0.00068 0.00005 -0.08003 -0.17245 -0.00171 D13 0.00086 0.00059 0.15791 0.13065 0.00722 A11 A12 A13 A14 D1 A11 0.65150 A12 0.14117 0.29825 A13 -0.00293 0.00594 0.26206 A14 -0.01580 -0.02225 0.09054 0.26342 D1 -0.01735 -0.00095 -0.00002 0.00010 0.15269 D2 -0.03753 -0.00165 0.00194 -0.00175 0.10846 D3 0.00846 -0.00076 0.00117 0.00223 0.00178 D4 -0.00467 -0.00078 -0.00165 -0.00191 -0.00218 D5 -0.00189 0.00031 -0.00006 -0.00076 0.01692 D6 0.04334 -0.00788 0.01068 0.00242 -0.00037 D7 -0.24017 0.00515 -0.01550 -0.04221 -0.03592 D8 -0.21819 -0.02831 0.02809 -0.04115 0.05927 D9 -0.00216 0.01787 0.00024 0.00109 0.00012 D10 -0.06406 -0.03260 -0.00276 -0.05640 -0.02047 D11 0.03164 0.02716 -0.00405 0.00461 -0.00018 D12 -0.10399 0.00455 -0.02020 -0.05180 -0.00422 D13 -0.00310 0.00879 0.05244 0.01501 0.00652 D2 D3 D4 D5 D6 D2 0.22485 D3 -0.00439 0.15183 D4 -0.00124 -0.03180 0.13658 D5 0.03700 -0.01959 -0.01550 0.09907 D6 0.00127 0.00043 -0.00221 0.00012 0.88638 D7 0.16805 -0.07190 -0.07624 -0.00514 -0.89362 D8 0.18344 -0.00888 0.00550 -0.00263 0.25404 D9 0.00000 0.00045 -0.00288 -0.00098 0.22449 D10 0.09631 0.01839 -0.01308 -0.00283 0.00545 D11 0.00005 -0.00047 -0.00007 -0.00177 0.00250 D12 0.00158 0.00257 -0.00192 -0.00010 -0.00463 D13 0.01270 -0.00316 0.00218 -0.00041 0.00183 D7 D8 D9 D10 D11 D7 1.57855 D8 0.16823 0.93964 D9 -0.22248 -0.13993 0.26476 D10 0.26841 0.41832 0.00519 0.61946 D11 0.00162 -0.00031 0.00324 -0.05810 0.09907 D12 -0.01673 0.05470 -0.00225 -0.02244 -0.01555 D13 0.11612 0.12752 0.00121 0.22094 -0.01951 D12 D13 D12 0.13749 D13 -0.03296 0.15320 ANGLE THETA= 146.54664 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03637 -0.00012 0.00000 -0.00018 -0.00018 2.03619 B2 2.03416 0.00010 0.00000 0.00015 0.00015 2.03431 B3 2.67950 0.00005 0.00000 -0.00002 -0.00002 2.67948 B4 2.57594 0.00013 0.00000 0.00025 0.00025 2.57618 B5 2.02603 0.00040 0.00000 0.00059 0.00059 2.02662 B6 2.03172 -0.00014 0.00000 -0.00024 -0.00024 2.03148 B7 2.03355 -0.00032 0.00000 -0.00049 -0.00049 2.03306 B8 4.73015 -0.00065 0.00000 -0.00083 -0.00083 4.72932 B9 3.98096 0.00010 0.00000 0.00009 0.00009 3.98105 B10 2.57584 0.00034 0.00000 0.00033 0.00033 2.57617 B11 2.02617 0.00033 0.00000 0.00047 0.00047 2.02664 B12 2.67949 0.00007 0.00000 -0.00001 -0.00001 2.67948 B13 2.03370 -0.00041 0.00000 -0.00062 -0.00062 2.03308 B14 2.03633 -0.00009 0.00000 -0.00015 -0.00015 2.03618 B15 2.03350 0.00048 0.00000 0.00072 0.00072 2.03421 A1 1.96699 -0.00011 0.00000 -0.00014 -0.00014 1.96685 A2 2.04370 -0.00005 0.00000 0.00002 0.00002 2.04372 A3 2.10375 -0.00006 0.00000 0.00002 0.00002 2.10377 A4 2.10062 -0.00013 0.00000 -0.00024 -0.00024 2.10038 A5 2.09926 -0.00011 0.00000 -0.00016 -0.00016 2.09910 A6 2.05388 0.00002 0.00000 0.00006 0.00006 2.05394 A7 2.19049 -0.00113 0.00000 -0.00043 -0.00043 2.19006 A8 1.75145 0.00033 0.00000 -0.00001 -0.00001 1.75144 A9 1.75151 -0.00023 0.00000 -0.00008 -0.00008 1.75144 A10 1.61831 -0.00005 0.00000 -0.00004 -0.00004 1.61827 A11 2.10372 0.00009 0.00000 0.00005 0.00005 2.10377 A12 2.07242 -0.00005 0.00000 -0.00009 -0.00009 2.07233 A13 2.05050 -0.00010 0.00000 -0.00012 -0.00012 2.05038 A14 2.04381 -0.00006 0.00000 -0.00008 -0.00008 2.04373 D1 2.45903 0.00008 0.00000 0.00027 0.00027 2.45930 D2 0.68134 -0.00008 0.00000 -0.00023 -0.00023 0.68111 D3 -0.55713 0.00008 0.00000 0.00018 0.00018 -0.55694 D4 3.03221 0.00001 0.00000 0.00009 0.00009 3.03230 D5 2.79279 0.00000 0.00000 0.00010 0.00010 2.79289 D6 1.16212 -0.00002 0.00000 0.00001 0.00001 1.16213 D7 1.17731 -0.00015 0.00000 0.00002 0.00002 1.17733 D8 -0.96488 0.00007 0.00000 0.00006 0.00006 -0.96481 D9 1.15634 -0.00008 0.00000 -0.00012 -0.00012 1.15622 D10 1.17735 -0.00017 0.00000 -0.00001 -0.00001 1.17733 D11 -1.61182 -0.00009 0.00000 -0.00014 -0.00014 -1.61196 D12 -3.17570 0.00005 0.00000 0.00007 0.00007 -3.17563 D13 0.68144 -0.00014 0.00000 -0.00029 -0.00029 0.68114 Item Value Threshold Pt 5 Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in energy=-1.329237D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.077503( 1) 3 3 H 1 1.076509( 2) 2 112.692( 16) 4 4 C 1 1.417918( 3) 3 117.097( 17) 2 140.907( 30) 0 5 5 C 4 1.363258( 4) 1 120.537( 18) 3 39.025( 31) 0 6 6 H 5 1.072441( 5) 4 120.343( 19) 1 -31.911( 32) 0 7 7 H 5 1.075011( 6) 4 120.270( 20) 1 173.738( 33) 0 8 8 H 4 1.075849( 7) 1 117.682( 21) 5 160.021( 34) 0 9 9 H 5 2.502650( 8) 4 125.481( 22) 1 66.585( 35) 0 10 10 C 5 2.106682( 9) 4 100.350( 23) 1 67.456( 36) 0 11 11 C 10 1.363253( 10) 5 100.350( 24) 4 -55.280( 37) 0 12 12 H 10 1.072452( 11) 5 92.720( 25) 4 66.246( 38) 0 13 13 C 11 1.417920( 12) 10 120.537( 26) 5 67.456( 39) 0 14 14 H 11 1.075860( 13) 10 118.736( 27) 5 -92.358( 40) 0 15 15 H 13 1.077499( 14) 11 117.478( 28) 10 -181.950( 41) 0 16 16 H 13 1.076459( 15) 11 117.097( 29) 10 39.027( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.077503 3 1 0 0.993176 0.000000 -0.415299 4 6 0 -0.973804 0.795968 -0.654701 5 6 0 -1.004574 0.872998 -2.015433 6 1 0 -0.097332 0.801194 -2.582785 7 1 0 -1.803244 1.394991 -2.510708 8 1 0 -1.858261 1.059171 -0.101609 9 1 0 -1.562351 -1.011552 -3.564825 10 6 0 -1.577362 -1.097218 -2.493213 11 6 0 -0.604008 -1.798977 -1.846238 12 1 0 -2.545920 -0.977913 -2.048450 13 6 0 -0.541913 -1.806445 -0.429698 14 1 0 0.286635 -2.066977 -2.386983 15 1 0 0.227837 -2.403255 0.031070 16 1 0 -1.476889 -1.851576 0.101854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077503 0.000000 3 H 1.076509 1.793001 0.000000 4 C 1.417918 2.140651 2.135389 0.000000 5 C 2.415215 3.367128 2.704360 1.363258 0.000000 6 H 2.705949 3.748211 2.555213 2.117955 1.072441 7 H 3.391363 4.251229 3.762540 2.119331 1.075011 8 H 2.141332 2.442392 3.057930 1.075849 2.103846 9 H 4.021462 5.001538 4.180128 3.475966 2.502650 10 C 3.147708 4.054869 3.482711 2.707131 2.106682 11 C 2.647591 3.485599 2.799090 2.879278 2.707125 12 H 3.410890 4.148446 4.018545 2.749680 2.408881 13 C 1.934309 2.414242 2.370643 2.647585 3.147701 14 H 3.170527 4.044405 2.942640 3.575746 3.232448 15 H 2.414231 2.631077 2.561372 3.485577 4.054731 16 H 2.370635 2.561528 3.130016 2.799100 3.482713 6 7 8 9 10 6 H 0.000000 7 H 1.807740 0.000000 8 H 3.053466 2.433015 0.000000 9 H 2.529176 2.638303 4.045902 0.000000 10 C 2.408834 2.502486 3.232443 1.075136 0.000000 11 C 2.749566 3.475790 3.575736 2.119434 1.363253 12 H 3.073486 2.529016 2.900479 1.807742 1.072452 13 C 3.410750 4.021287 3.170515 3.391485 2.415212 14 H 2.900375 4.045754 4.426772 2.433102 2.103854 15 H 4.148068 5.001260 4.044478 4.251126 3.366968 16 H 4.018414 4.179974 2.942667 3.762642 2.704352 11 12 13 14 15 11 C 0.000000 12 H 2.118032 0.000000 13 C 1.417920 2.706080 0.000000 14 H 1.075860 3.053529 2.141340 0.000000 15 H 2.140421 3.748298 1.077499 2.442032 0.000000 16 H 2.135357 2.555371 1.076459 3.057895 1.793168 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.6924 H2-C1-C4=117.4991 H3-C1-C4=117.0965 C1-C4-C5=120.5373 C4-C5-H6=120.3426 C4-C5-H7=120.2695 H6-C5-H7=114.6628 C1-C4-H8=117.6821 C5-C4-H8=118.7355 C4-C5-H9=125.4811 H6-C5-H9= 79.0825 H7-C5-H9= 85.1144 C4-C5-C10=100.3502 H6-C5-C10= 92.7176 H7-C5-C10= 98.4896 H9-C5-C10= 25.1434 C5-C10-C11=100.3501 C5-C10-H12= 92.7202 C11-C10-H12=120.3496 C10-C11-C13=120.5373 C10-C11-H14=118.7359 C13-C11-H14=117.6818 C11-C13-H15=117.4783 C11-C13-H16=117.0971 H15-C13-H16=112.7126 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934353 1.212913 -0.250796 2 1 0 -1.301685 2.123279 0.193405 3 1 0 -0.839583 1.281758 -1.320913 4 6 0 -1.412608 -0.012835 0.277699 5 6 0 -1.019594 -1.200764 -0.263444 6 1 0 -0.801520 -1.273153 -1.310981 7 1 0 -1.303215 -2.127944 0.200825 8 1 0 -1.806602 -0.005640 1.278782 9 1 0 1.304328 -2.127442 -0.200879 10 6 0 1.020144 -1.200300 0.263411 11 6 0 1.412600 -0.012169 -0.277683 12 1 0 0.802152 -1.272978 1.310956 13 6 0 0.933772 1.213335 0.250864 14 1 0 1.806597 -0.004744 -1.278775 15 1 0 1.300766 2.123676 -0.193657 16 1 0 0.839001 1.282108 1.320935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881206 4.0305490 2.4694448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7377725903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.623463525 A.U. after 13 cycles Convg = 0.5011D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002517164 -0.021997277 -0.003120273 2 1 0.000095680 0.000045000 -0.000202185 3 1 0.000145359 0.000492918 0.000300024 4 6 -0.002891447 0.001831864 -0.004740280 5 6 0.004978087 0.019924032 0.008056975 6 1 -0.000245644 -0.000891610 -0.000006873 7 1 -0.000043524 0.000280669 0.000058462 8 1 -0.000031803 0.000192208 -0.000142665 9 1 0.000004564 -0.000242703 -0.000072541 10 6 -0.002987195 -0.021481889 -0.004143574 11 6 -0.002049855 0.002000957 -0.005112144 12 1 0.000413478 0.000769912 0.000330448 13 6 0.005545661 0.019696077 0.008992601 14 1 -0.000143110 -0.000060551 -0.000186075 15 1 -0.000241527 0.000047790 -0.000000445 16 1 -0.000031559 -0.000607394 -0.000011455 ------------------------------------------------------------------- Cartesian Forces: Max 0.021997277 RMS 0.006527335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000202( 1) 3 H 1 0.000018( 2) 2 -0.000195( 16) 4 C 1 0.009088( 3) 3 -0.000236( 17) 2 -0.000085( 30) 0 5 C 4 -0.006910( 4) 1 -0.019580( 18) 3 0.000901( 31) 0 6 H 5 -0.000144( 5) 4 0.000082( 19) 1 0.001596( 32) 0 7 H 5 0.000142( 6) 4 -0.000266( 20) 1 0.000380( 33) 0 8 H 4 0.000000( 7) 1 0.000449( 21) 5 0.000175( 34) 0 9 H 5 0.000227( 8) 4 -0.000424( 22) 1 -0.000266( 35) 0 10 C 5 -0.000449( 9) 4 -0.082642( 23) 1 -0.043335( 36) 0 11 C 10 -0.006903( 10) 5 -0.083703( 24) 4 0.002145( 37) 0 12 H 10 -0.000151( 11) 5 -0.001827( 25) 4 -0.000394( 38) 0 13 C 11 0.009102( 12) 10 -0.019953( 26) 5 -0.041334( 39) 0 14 H 11 -0.000010( 13) 10 -0.000358( 27) 5 -0.000296( 40) 0 15 H 13 -0.000199( 14) 11 0.000185( 28) 10 -0.000203( 41) 0 16 H 13 0.000047( 15) 11 -0.000071( 29) 10 0.001096( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.083703364 RMS 0.020975544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39261 B2 0.00310 0.39494 B3 0.00409 0.00341 0.47975 B4 0.00124 0.00247 0.09436 0.51127 B5 0.00017 0.00037 0.00169 0.00654 0.39506 B6 0.00006 0.00007 0.00083 0.00297 0.00312 B7 0.00085 -0.00012 0.00690 0.00477 -0.00008 B8 -0.00101 0.00090 0.00568 -0.00739 0.00232 B9 0.00195 0.00024 -0.00934 0.03439 -0.00157 B10 -0.00099 0.00265 0.02719 -0.08447 0.00169 B11 0.00013 -0.00014 0.00113 0.00094 -0.00040 B12 -0.00152 -0.00064 -0.07236 0.02710 0.00083 B13 -0.00037 0.00060 0.00056 -0.00197 0.00062 B14 0.00048 0.00076 -0.00165 -0.00076 0.00016 B15 0.00116 -0.00077 -0.00125 0.00447 -0.00063 A1 0.00257 0.02125 -0.02941 -0.02211 -0.00103 A2 -0.01800 0.02009 0.01307 -0.01408 0.00177 A3 0.01099 -0.00365 0.13953 0.08136 -0.00724 A4 -0.00065 0.00216 -0.00631 0.04426 0.00191 A5 0.00165 0.00009 0.00722 0.04089 -0.01820 A6 -0.00157 0.00483 0.03991 -0.03754 -0.00437 A7 0.00128 0.00075 -0.00921 -0.02367 -0.00937 A8 0.00491 0.00873 0.20412 -0.01021 0.00981 A9 0.00379 0.00976 0.14537 -0.19914 -0.00359 A10 0.00002 0.00023 0.01616 -0.02028 -0.00028 A11 0.00179 0.00193 -0.00910 -0.08518 0.00062 A12 0.00021 -0.00002 0.00123 -0.00062 0.00045 A13 -0.00061 0.00006 0.01185 -0.00018 0.00013 A14 -0.00042 0.00069 0.00307 -0.00334 0.00018 D1 0.00811 -0.00031 0.02347 -0.03534 -0.00107 D2 -0.00260 -0.00250 -0.01160 -0.02860 -0.00307 D3 0.00040 0.00103 -0.01578 0.02652 0.01163 D4 -0.00056 0.00175 0.01160 -0.01663 -0.00896 D5 -0.00037 0.00043 -0.00231 0.00988 0.00188 D6 0.00053 -0.00015 0.00348 -0.00523 -0.00146 D7 0.00136 0.00065 0.14938 -0.03855 -0.00446 D8 -0.00312 -0.00024 0.04170 -0.03927 -0.00584 D9 0.00004 -0.00012 -0.00011 -0.00176 0.00052 D10 0.00021 0.00605 0.09144 -0.13573 -0.00235 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00045 0.00006 0.03670 0.00384 0.00021 D13 0.00010 -0.00006 -0.01317 0.00179 -0.00044 B6 B7 B8 B9 B10 B6 0.39265 B7 0.00090 0.38835 B8 -0.00051 -0.00206 0.15061 B9 0.00182 0.00191 -0.05840 0.18590 B10 -0.00137 -0.00170 -0.01404 0.04421 0.51291 B11 0.00077 0.00052 0.00159 0.00059 0.00607 B12 0.00011 0.00062 0.00625 -0.00924 0.09394 B13 -0.00031 -0.00055 -0.00181 0.00214 0.00432 B14 -0.00008 -0.00028 -0.00117 0.00226 0.00141 B15 0.00040 0.00117 0.00443 -0.00302 0.00424 A1 -0.00135 0.00159 -0.00122 -0.00255 -0.00107 A2 -0.00204 0.00675 -0.00130 -0.00520 -0.00292 A3 0.00717 -0.02418 -0.00324 0.04548 -0.08387 A4 -0.01825 0.00523 -0.00126 -0.00491 0.00240 A5 0.00245 -0.00202 -0.00122 -0.00447 -0.00092 A6 0.00133 0.00123 0.00047 -0.00079 0.00022 A7 0.00485 0.00515 0.76529 -0.13141 0.01967 A8 -0.00759 -0.00740 -0.77602 0.45420 -0.20160 A9 0.00054 -0.00214 -0.00641 0.34235 -0.08130 A10 0.00003 0.00103 0.00086 0.03404 -0.04246 A11 -0.00026 -0.00076 -0.00689 0.05308 0.11836 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00022 -0.00013 -0.00098 -0.00420 -0.00498 A14 -0.00016 -0.00058 -0.00149 -0.00589 -0.00564 D1 0.00096 -0.00103 -0.00181 -0.01478 0.00395 D2 0.00021 -0.00030 0.00051 0.01842 0.00544 D3 0.01078 0.00109 0.00470 -0.03800 0.01752 D4 -0.00816 -0.00071 -0.00371 0.01808 -0.00830 D5 -0.00082 0.00619 -0.00016 -0.00165 -0.00061 D6 -0.00003 0.00169 -0.03216 0.01385 0.05770 D7 -0.00166 -0.00116 0.02465 0.14419 -0.20217 D8 0.00141 0.00250 0.00131 -0.00185 -0.04095 D9 -0.00021 0.00015 -0.00095 -0.00486 0.03460 D10 -0.00028 0.00108 0.00426 0.12381 -0.03550 D11 0.00003 0.00009 0.00810 -0.00761 0.00177 D12 -0.00035 -0.00070 -0.00177 -0.01372 -0.03745 D13 0.00020 0.00125 0.00129 0.03300 0.00884 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00181 0.47907 B13 -0.00010 0.00707 0.38815 B14 0.00010 0.00408 0.00084 0.39265 B15 0.00009 0.00264 0.00071 0.00339 0.39351 A1 -0.00016 0.01438 -0.00048 0.00009 0.00034 A2 -0.00011 0.00523 -0.00066 -0.00004 0.00096 A3 0.00015 -0.01080 -0.00103 0.00169 0.00335 A4 0.00053 -0.00367 -0.00026 -0.00005 0.00013 A5 -0.00005 -0.00083 0.00004 -0.00016 0.00032 A6 -0.00004 -0.00138 -0.00001 -0.00025 0.00043 A7 0.00634 -0.00332 0.01097 0.00272 -0.00500 A8 -0.01097 0.13579 -0.01429 0.00117 0.01694 A9 -0.00619 0.20829 -0.00379 0.00577 0.01165 A10 -0.01372 0.01868 -0.00233 -0.00002 -0.00178 A11 -0.00325 0.10210 -0.02435 0.01250 -0.00698 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00011 0.04081 -0.00224 0.00235 -0.01756 A14 0.00231 0.04506 0.00487 -0.01839 0.00272 D1 0.00001 0.03774 -0.00060 -0.00054 0.00046 D2 -0.00033 0.02333 0.00077 -0.00029 -0.00028 D3 -0.00017 -0.01445 -0.00045 0.00014 -0.00079 D4 0.00031 0.01018 -0.00023 -0.00002 0.00105 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03927 0.01879 -0.00212 0.00305 -0.00028 D7 0.03597 0.07786 0.00374 -0.00289 0.00546 D8 -0.02313 0.05182 -0.00407 -0.00112 -0.00266 D9 -0.00219 -0.00157 0.00483 -0.00062 0.00160 D10 -0.00303 0.15897 0.00724 0.00094 0.00521 D11 -0.00051 -0.00982 -0.00610 0.00084 -0.00199 D12 -0.00134 0.00493 -0.00022 0.00781 0.00995 D13 -0.00150 -0.01615 -0.00024 -0.01052 -0.01243 A1 A2 A3 A4 A5 A1 0.25933 A2 0.11711 0.28545 A3 -0.05900 -0.02197 0.65067 A4 -0.00139 0.00032 -0.02047 0.26442 A5 -0.00548 -0.00506 0.03439 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00664 0.00003 -0.01585 0.00851 0.00609 A8 -0.06577 -0.04362 0.24348 0.02053 0.00949 A9 -0.03125 -0.05066 -0.04924 0.02017 -0.00293 A10 -0.00159 -0.00236 -0.01047 -0.00300 0.00279 A11 -0.00296 0.00846 -0.00852 0.00023 -0.00307 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00894 0.00006 0.00020 A14 0.00031 0.00063 0.00517 0.00000 -0.00012 D1 -0.02542 -0.05851 -0.09677 -0.00163 0.00135 D2 0.03619 -0.03147 -0.11324 -0.00227 -0.00090 D3 0.00182 0.00220 0.00336 -0.01415 -0.05155 D4 -0.00372 -0.00087 -0.01069 0.05061 0.01903 D5 0.00485 -0.01074 -0.03142 -0.00453 0.00415 D6 0.00026 -0.00034 -0.00731 -0.00087 0.00387 D7 -0.01654 -0.05902 -0.02092 -0.00963 0.02111 D8 0.01560 -0.04281 -0.24324 0.00337 0.00159 D9 -0.00009 -0.00019 -0.00112 -0.00028 0.00019 D10 -0.00909 -0.04297 -0.19299 0.00436 -0.00040 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01377 0.00035 0.00012 D13 0.00230 -0.00264 -0.02246 -0.00059 0.00038 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00014 6.33250 A8 0.00407 -6.35005 7.36399 A9 0.00083 -0.08441 0.51758 0.90958 A10 -0.00113 -0.03255 -0.01083 -0.00394 0.19514 A11 -0.00319 0.03425 -0.07833 0.20335 -0.00870 A12 0.00037 -0.00591 0.00368 -0.01014 -0.00653 A13 0.00066 0.01261 -0.03945 -0.05896 -0.00042 A14 -0.00080 -0.00341 -0.04223 -0.03808 -0.00185 D1 -0.00047 -0.00432 -0.17387 -0.08585 -0.00294 D2 0.00097 0.00396 -0.04835 0.07951 0.00101 D3 -0.00877 -0.00784 0.09841 0.03546 -0.00728 D4 -0.00462 0.00152 -0.08123 -0.02031 -0.00685 D5 -0.02716 -0.00039 -0.00274 -0.00262 0.00013 D6 -0.00055 -0.12860 0.12859 -0.09453 0.06627 D7 0.00323 0.14861 0.12348 0.26793 -0.07288 D8 0.00450 0.16277 -0.20893 -0.04623 0.04859 D9 0.00010 -0.10318 0.11784 -0.03112 -0.00461 D10 0.00286 -0.01515 0.21843 0.26930 -0.03434 D11 -0.00030 -0.02231 0.02460 -0.00203 -0.02617 D12 0.00068 -0.00587 -0.07401 -0.17238 -0.00172 D13 0.00086 0.01006 0.14816 0.13043 0.00724 A11 A12 A13 A14 D1 A11 0.65151 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26335 D1 -0.01726 -0.00098 -0.00019 0.00002 0.15278 D2 -0.03768 -0.00164 0.00204 -0.00172 0.10836 D3 0.00869 -0.00074 0.00121 0.00230 0.00187 D4 -0.00475 -0.00079 -0.00171 -0.00195 -0.00220 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04365 -0.00785 0.01077 0.00252 -0.00025 D7 -0.24122 0.00510 -0.01556 -0.04244 -0.03639 D8 -0.21869 -0.02823 0.02873 -0.04088 0.05888 D9 -0.00212 0.01788 0.00028 0.00112 0.00013 D10 -0.06468 -0.03262 -0.00270 -0.05648 -0.02077 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10382 0.00454 -0.02033 -0.05184 -0.00411 D13 -0.00343 0.00881 0.05266 0.01507 0.00632 D2 D3 D4 D5 D6 D2 0.22492 D3 -0.00443 0.15177 D4 -0.00125 -0.03175 0.13655 D5 0.03699 -0.01958 -0.01550 0.09907 D6 0.00123 0.00033 -0.00213 0.00013 0.88623 D7 0.16828 -0.07170 -0.07644 -0.00519 -0.89327 D8 0.18383 -0.00921 0.00556 -0.00266 0.25363 D9 0.00001 0.00042 -0.00286 -0.00097 0.22444 D10 0.09648 0.01845 -0.01317 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00249 D12 0.00148 0.00263 -0.00192 -0.00009 -0.00456 D13 0.01287 -0.00324 0.00217 -0.00043 0.00174 D7 D8 D9 D10 D11 D7 1.57802 D8 0.16994 0.94139 D9 -0.22236 -0.13995 0.26475 D10 0.26837 0.41944 0.00526 0.61959 D11 0.00167 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01706 0.05423 -0.00226 -0.02268 -0.01557 D13 0.11664 0.12838 0.00122 0.22133 -0.01947 D12 D13 D12 0.13761 D13 -0.03318 0.15357 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.01163 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 49 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03619 0.00000 0.00000 0.00000 0.00000 2.03618 B2 2.03431 0.00000 0.00000 0.00000 0.00000 2.03431 B3 2.67948 0.00000 0.00000 0.00000 0.00000 2.67948 B4 2.57618 -0.00001 0.00000 -0.00001 -0.00001 2.57618 B5 2.02662 0.00000 0.00000 0.00000 0.00000 2.02662 B6 2.03148 0.00000 0.00000 0.00000 0.00000 2.03148 B7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 B8 4.72932 -0.00001 0.00000 -0.00002 -0.00002 4.72930 B9 3.98105 0.00000 -0.00001 0.00000 -0.00001 3.98104 B10 2.57617 -0.00001 0.00000 -0.00001 -0.00001 2.57617 B11 2.02664 0.00000 0.00000 0.00000 0.00000 2.02664 B12 2.67948 0.00000 0.00000 0.00000 0.00000 2.67948 B13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 B14 2.03618 0.00000 0.00000 0.00000 0.00000 2.03618 B15 2.03421 0.00000 0.00000 0.00000 0.00000 2.03421 A1 1.96685 0.00000 0.00000 0.00000 0.00000 1.96686 A2 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 A3 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A4 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A5 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A6 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 A7 2.19006 0.00000 0.00000 0.00000 0.00000 2.19006 A8 1.75144 0.00000 0.00000 0.00000 0.00000 1.75144 A9 1.75144 0.00000 0.00000 0.00000 0.00000 1.75144 A10 1.61827 0.00000 0.00000 0.00000 0.00000 1.61828 A11 2.10377 0.00000 0.00000 0.00000 0.00000 2.10377 A12 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 A13 2.05038 0.00000 0.00000 0.00000 0.00000 2.05039 A14 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 D1 2.45930 0.00000 0.00001 -0.00001 0.00000 2.45929 D2 0.68111 0.00000 0.00000 0.00001 0.00000 0.68111 D3 -0.55694 0.00000 0.00000 0.00000 -0.00001 -0.55695 D4 3.03230 0.00000 0.00000 0.00000 0.00000 3.03230 D5 2.79289 0.00000 0.00000 0.00000 0.00000 2.79289 D6 1.16213 0.00000 0.00000 0.00000 0.00000 1.16213 D7 1.17733 0.00000 0.00000 0.00000 0.00000 1.17733 D8 -0.96481 0.00000 0.00000 0.00000 0.00000 -0.96481 D9 1.15622 0.00000 0.00000 0.00000 0.00000 1.15622 D10 1.17733 0.00000 0.00000 0.00000 0.00000 1.17733 D11 -1.61196 0.00000 0.00000 0.00000 0.00000 -1.61196 D12 -3.17563 0.00000 0.00000 0.00000 0.00000 -3.17563 D13 0.68114 0.00000 0.00000 0.00000 0.00000 0.68114 Item Value Threshold Pt 5 Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-4.726892D-11 Optimization completed. -- Optimized point # 5 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0775 -DE/DX = -0.0002 ! ! B2 1.0765 -DE/DX = 0.0 ! ! B3 1.4179 -DE/DX = 0.0091 ! ! B4 1.3633 -DE/DX = -0.0069 ! ! B5 1.0724 -DE/DX = -0.0001 ! ! B6 1.075 -DE/DX = 0.0001 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 2.5026 -DE/DX = 0.0002 ! ! B9 2.1067 -DE/DX = -0.0004 ! ! B10 1.3632 -DE/DX = -0.0069 ! ! B11 1.0725 -DE/DX = -0.0002 ! ! B12 1.4179 -DE/DX = 0.0091 ! ! B13 1.0759 -DE/DX = 0.0 ! ! B14 1.0775 -DE/DX = -0.0002 ! ! B15 1.0765 -DE/DX = 0.0 ! ! A1 112.6925 -DE/DX = -0.0002 ! ! A2 117.0964 -DE/DX = -0.0002 ! ! A3 120.5373 -DE/DX = -0.0196 ! ! A4 120.3427 -DE/DX = 0.0001 ! ! A5 120.2696 -DE/DX = -0.0003 ! ! A6 117.682 -DE/DX = 0.0004 ! ! A7 125.4813 -DE/DX = -0.0004 ! ! A8 100.3504 -DE/DX = -0.0826 ! ! A9 100.3503 -DE/DX = -0.0837 ! ! A10 92.7204 -DE/DX = -0.0018 ! ! A11 120.5373 -DE/DX = -0.02 ! ! A12 118.7359 -DE/DX = -0.0004 ! ! A13 117.4785 -DE/DX = 0.0002 ! ! A14 117.0971 -DE/DX = -0.0001 ! ! D1 140.9071 -DE/DX = -0.0001 ! ! D2 39.0249 -DE/DX = 0.0009 ! ! D3 -31.911 -DE/DX = 0.0016 ! ! D4 173.7378 -DE/DX = 0.0004 ! ! D5 160.021 -DE/DX = 0.0002 ! ! D6 66.5852 -DE/DX = -0.0003 ! ! D7 67.4562 -DE/DX = -0.0433 ! ! D8 -55.2798 -DE/DX = 0.0021 ! ! D9 66.2466 -DE/DX = -0.0004 ! ! D10 67.4563 -DE/DX = -0.0413 ! ! D11 -92.3583 -DE/DX = -0.0003 ! ! D12 -181.9503 -DE/DX = -0.0002 ! ! D13 39.0266 -DE/DX = 0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.82204 NET REACTION COORDINATE UP TO THIS POINT = 0.49705 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.077741( 1) 3 3 H 1 1.076958( 2) 2 112.488( 16) 4 4 C 1 1.422740( 3) 3 116.787( 17) 2 139.755( 30) 0 5 5 C 4 1.359253( 4) 1 120.549( 18) 3 39.507( 31) 0 6 6 H 5 1.072328( 5) 4 120.560( 19) 1 -31.222( 32) 0 7 7 H 5 1.074817( 6) 4 120.461( 20) 1 173.090( 33) 0 8 8 H 4 1.075718( 7) 1 117.607( 21) 5 160.108( 34) 0 9 9 H 5 2.510610( 8) 4 125.141( 22) 1 66.469( 35) 0 10 10 C 5 2.121309( 9) 4 100.087( 23) 1 67.297( 36) 0 11 11 C 10 1.359263( 10) 5 100.084( 24) 4 -55.328( 37) 0 12 12 H 10 1.072323( 11) 5 92.094( 25) 4 66.218( 38) 0 13 13 C 11 1.422724( 12) 10 120.552( 26) 5 67.296( 39) 0 14 14 H 11 1.075695( 13) 10 118.820( 27) 5 -92.575( 40) 0 15 15 H 13 1.077743( 14) 11 117.210( 28) 10 -182.652( 41) 0 16 16 H 13 1.077051( 15) 11 116.791( 29) 10 39.512( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.077741 3 1 0 0.995065 0.000000 -0.411927 4 6 0 -0.963236 0.820527 -0.650461 5 6 0 -0.988912 0.913519 -2.006286 6 1 0 -0.084889 0.824423 -2.576103 7 1 0 -1.782417 1.443297 -2.501176 8 1 0 -1.844120 1.090833 -0.095351 9 1 0 -1.569985 -0.960604 -3.572549 10 6 0 -1.588267 -1.059868 -2.502748 11 6 0 -0.623949 -1.770274 -1.860089 12 1 0 -2.552931 -0.921556 -2.055345 13 6 0 -0.560852 -1.782624 -0.438818 14 1 0 0.264009 -2.046333 -2.400867 15 1 0 0.198020 -2.398484 0.015448 16 1 0 -1.498907 -1.828999 0.088384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077741 0.000000 3 H 1.076958 1.791442 0.000000 4 C 1.422740 2.141908 2.136611 0.000000 5 C 2.416122 3.365068 2.704193 1.359253 0.000000 6 H 2.706139 3.746659 2.555315 2.116508 1.072328 7 H 3.393523 4.250736 3.763306 2.117556 1.074817 8 H 2.144711 2.442711 3.057958 1.075718 2.101070 9 H 4.018796 5.001280 4.182317 3.475510 2.510610 10 C 3.147961 4.057808 3.488331 2.712474 2.121309 11 C 2.642558 3.486262 2.802186 2.879334 2.712437 12 H 3.404580 4.145232 4.017258 2.745120 2.411651 13 C 1.919600 2.406710 2.366295 2.642556 3.147916 14 H 3.165650 4.044489 2.945811 3.576163 3.238245 15 H 2.406694 2.630666 2.563329 3.486257 4.057780 16 H 2.366383 2.563354 3.132961 2.802289 3.488429 6 7 8 9 10 6 H 0.000000 7 H 1.808375 0.000000 8 H 3.052868 2.432289 0.000000 9 H 2.526803 2.640399 4.046535 0.000000 10 C 2.411654 2.510683 3.238292 1.074552 0.000000 11 C 2.745125 3.475641 3.576178 2.117326 1.359263 12 H 3.067713 2.526853 2.897188 1.808208 1.072323 13 C 3.404588 4.018968 3.165675 3.393278 2.416146 14 H 2.897184 4.046658 4.427349 2.432115 2.101052 15 H 4.145275 5.001481 4.044496 4.250537 3.365119 16 H 4.017410 4.182597 2.945903 3.763189 2.704350 11 12 13 14 15 11 C 0.000000 12 H 2.116464 0.000000 13 C 1.422724 2.706100 0.000000 14 H 1.075695 3.052812 2.144662 0.000000 15 H 2.141943 3.746630 1.077743 2.442733 0.000000 16 H 2.136714 2.555385 1.077051 3.058018 1.791423 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.4881 H2-C1-C4=117.2059 H3-C1-C4=116.7871 C1-C4-C5=120.5494 C4-C5-H6=120.5596 C4-C5-H7=120.4607 H6-C5-H7=114.7512 C1-C4-H8=117.6066 C5-C4-H8=118.8211 C4-C5-H9=125.1407 H6-C5-H9= 78.556 H7-C5-H9= 84.8261 C4-C5-C10=100.0868 H6-C5-C10= 92.094 H7-C5-C10= 98.174 H9-C5-C10= 25.0653 C5-C10-C11=100.0844 C5-C10-H12= 92.094 C11-C10-H12=120.5548 C10-C11-C13=120.5517 C10-C11-H14=118.8204 C13-C11-H14=117.6051 C11-C13-H15=117.2101 C11-C13-H16=116.7908 H15-C13-H16=112.4787 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926730 1.214276 -0.249812 2 1 0 -1.301169 2.122855 0.192684 3 1 0 -0.841508 1.282573 -1.321219 4 6 0 -1.412629 -0.014459 0.277730 5 6 0 -1.027113 -1.199715 -0.264592 6 1 0 -0.798354 -1.272352 -1.309714 7 1 0 -1.304826 -2.127871 0.200846 8 1 0 -1.807219 -0.005973 1.278427 9 1 0 1.304851 -2.127634 -0.200770 10 6 0 1.027135 -1.199740 0.264578 11 6 0 1.412620 -0.014453 -0.277725 12 1 0 0.798373 -1.272310 1.309700 13 6 0 0.926716 1.214273 0.249790 14 1 0 1.807204 -0.005952 -1.278400 15 1 0 1.301122 2.122894 -0.192656 16 1 0 0.841530 1.282684 1.321285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876062 4.0295411 2.4688021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7381676025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.624858101 A.U. after 10 cycles Convg = 0.5814D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003242267 -0.024596058 -0.003699420 2 1 0.000131582 -0.000004968 -0.000193941 3 1 0.000098688 0.000457968 0.000331943 4 6 -0.003091771 0.001950404 -0.004973726 5 6 0.005938966 0.022339146 0.008746225 6 1 -0.000357790 -0.000986003 0.000076669 7 1 -0.000068564 0.000440356 0.000085764 8 1 -0.000095093 0.000264181 -0.000092137 9 1 -0.000021219 -0.000343319 -0.000458009 10 6 -0.004020870 -0.023919655 -0.004690041 11 6 -0.002055949 0.002218797 -0.005388104 12 1 0.000560286 0.000820822 0.000339943 13 6 0.006409012 0.021967398 0.010274926 14 1 -0.000062602 -0.000128756 -0.000267224 15 1 -0.000213335 0.000077852 0.000001780 16 1 0.000090928 -0.000558163 -0.000094650 ------------------------------------------------------------------- Cartesian Forces: Max 0.024596058 RMS 0.007302211 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000194( 1) 3 H 1 -0.000036( 2) 2 -0.000268( 16) 4 C 1 0.010256( 3) 3 -0.000274( 17) 2 0.000009( 30) 0 5 C 4 -0.007222( 4) 1 -0.021902( 18) 3 0.000892( 31) 0 6 H 5 -0.000260( 5) 4 -0.000011( 19) 1 0.001778( 32) 0 7 H 5 0.000228( 6) 4 -0.000400( 20) 1 0.000594( 33) 0 8 H 4 0.000097( 7) 1 0.000491( 21) 5 0.000252( 34) 0 9 H 5 0.000547( 8) 4 0.000690( 22) 1 -0.000343( 35) 0 10 C 5 -0.000686( 9) 4 -0.094862( 23) 1 -0.049532( 36) 0 11 C 10 -0.007225( 10) 5 -0.094756( 24) 4 0.002050( 37) 0 12 H 10 -0.000256( 11) 5 -0.002012( 25) 4 -0.000462( 38) 0 13 C 11 0.010264( 12) 10 -0.022324( 26) 5 -0.047124( 39) 0 14 H 11 0.000116( 13) 10 -0.000369( 27) 5 -0.000380( 40) 0 15 H 13 -0.000194( 14) 11 0.000184( 28) 10 -0.000138( 41) 0 16 H 13 -0.000101( 15) 11 -0.000091( 29) 10 0.001022( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.094861778 RMS 0.023885139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 6 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39261 B2 0.00310 0.39494 B3 0.00409 0.00341 0.47975 B4 0.00124 0.00247 0.09436 0.51127 B5 0.00017 0.00037 0.00169 0.00654 0.39506 B6 0.00006 0.00007 0.00083 0.00297 0.00312 B7 0.00085 -0.00012 0.00690 0.00477 -0.00008 B8 -0.00101 0.00090 0.00568 -0.00739 0.00232 B9 0.00195 0.00024 -0.00934 0.03439 -0.00157 B10 -0.00099 0.00265 0.02719 -0.08447 0.00169 B11 0.00013 -0.00014 0.00113 0.00094 -0.00040 B12 -0.00152 -0.00064 -0.07236 0.02710 0.00083 B13 -0.00037 0.00060 0.00056 -0.00197 0.00062 B14 0.00048 0.00076 -0.00165 -0.00076 0.00016 B15 0.00116 -0.00077 -0.00125 0.00447 -0.00063 A1 0.00257 0.02125 -0.02941 -0.02211 -0.00103 A2 -0.01800 0.02009 0.01307 -0.01408 0.00177 A3 0.01099 -0.00365 0.13953 0.08136 -0.00724 A4 -0.00065 0.00216 -0.00631 0.04426 0.00191 A5 0.00165 0.00009 0.00722 0.04089 -0.01820 A6 -0.00157 0.00483 0.03991 -0.03754 -0.00437 A7 0.00128 0.00075 -0.00921 -0.02367 -0.00937 A8 0.00491 0.00873 0.20412 -0.01021 0.00981 A9 0.00379 0.00976 0.14537 -0.19914 -0.00359 A10 0.00002 0.00023 0.01616 -0.02028 -0.00028 A11 0.00179 0.00193 -0.00910 -0.08518 0.00062 A12 0.00021 -0.00002 0.00123 -0.00062 0.00045 A13 -0.00061 0.00006 0.01185 -0.00018 0.00013 A14 -0.00042 0.00069 0.00307 -0.00334 0.00018 D1 0.00811 -0.00031 0.02347 -0.03534 -0.00107 D2 -0.00260 -0.00250 -0.01160 -0.02860 -0.00307 D3 0.00040 0.00103 -0.01578 0.02652 0.01163 D4 -0.00056 0.00175 0.01160 -0.01663 -0.00896 D5 -0.00037 0.00043 -0.00231 0.00988 0.00188 D6 0.00053 -0.00015 0.00348 -0.00523 -0.00146 D7 0.00136 0.00065 0.14938 -0.03855 -0.00446 D8 -0.00312 -0.00024 0.04170 -0.03927 -0.00584 D9 0.00004 -0.00012 -0.00011 -0.00176 0.00052 D10 0.00021 0.00605 0.09144 -0.13573 -0.00235 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00045 0.00006 0.03670 0.00384 0.00021 D13 0.00010 -0.00006 -0.01317 0.00179 -0.00044 B6 B7 B8 B9 B10 B6 0.39265 B7 0.00090 0.38835 B8 -0.00051 -0.00206 0.15061 B9 0.00182 0.00191 -0.05840 0.18590 B10 -0.00137 -0.00170 -0.01404 0.04421 0.51291 B11 0.00077 0.00052 0.00159 0.00059 0.00607 B12 0.00011 0.00062 0.00625 -0.00924 0.09394 B13 -0.00031 -0.00055 -0.00181 0.00214 0.00432 B14 -0.00008 -0.00028 -0.00117 0.00226 0.00141 B15 0.00040 0.00117 0.00443 -0.00302 0.00424 A1 -0.00135 0.00159 -0.00122 -0.00255 -0.00107 A2 -0.00204 0.00675 -0.00130 -0.00520 -0.00292 A3 0.00717 -0.02418 -0.00324 0.04548 -0.08387 A4 -0.01825 0.00523 -0.00126 -0.00491 0.00240 A5 0.00245 -0.00202 -0.00122 -0.00447 -0.00092 A6 0.00133 0.00123 0.00047 -0.00079 0.00022 A7 0.00485 0.00515 0.76529 -0.13141 0.01967 A8 -0.00759 -0.00740 -0.77602 0.45420 -0.20160 A9 0.00054 -0.00214 -0.00641 0.34235 -0.08130 A10 0.00003 0.00103 0.00086 0.03404 -0.04246 A11 -0.00026 -0.00076 -0.00689 0.05308 0.11836 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00022 -0.00013 -0.00098 -0.00420 -0.00498 A14 -0.00016 -0.00058 -0.00149 -0.00589 -0.00564 D1 0.00096 -0.00103 -0.00181 -0.01478 0.00395 D2 0.00021 -0.00030 0.00051 0.01842 0.00544 D3 0.01078 0.00109 0.00470 -0.03800 0.01752 D4 -0.00816 -0.00071 -0.00371 0.01808 -0.00830 D5 -0.00082 0.00619 -0.00016 -0.00165 -0.00061 D6 -0.00003 0.00169 -0.03216 0.01385 0.05770 D7 -0.00166 -0.00116 0.02465 0.14419 -0.20217 D8 0.00141 0.00250 0.00131 -0.00185 -0.04095 D9 -0.00021 0.00015 -0.00095 -0.00486 0.03460 D10 -0.00028 0.00108 0.00426 0.12381 -0.03550 D11 0.00003 0.00009 0.00810 -0.00761 0.00177 D12 -0.00035 -0.00070 -0.00177 -0.01372 -0.03745 D13 0.00020 0.00125 0.00129 0.03300 0.00884 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00181 0.47907 B13 -0.00010 0.00707 0.38815 B14 0.00010 0.00408 0.00084 0.39265 B15 0.00009 0.00264 0.00071 0.00339 0.39351 A1 -0.00016 0.01438 -0.00048 0.00009 0.00034 A2 -0.00011 0.00523 -0.00066 -0.00004 0.00096 A3 0.00015 -0.01080 -0.00103 0.00169 0.00335 A4 0.00053 -0.00367 -0.00026 -0.00005 0.00013 A5 -0.00005 -0.00083 0.00004 -0.00016 0.00032 A6 -0.00004 -0.00138 -0.00001 -0.00025 0.00043 A7 0.00634 -0.00332 0.01097 0.00272 -0.00500 A8 -0.01097 0.13579 -0.01429 0.00117 0.01694 A9 -0.00619 0.20829 -0.00379 0.00577 0.01165 A10 -0.01372 0.01868 -0.00233 -0.00002 -0.00178 A11 -0.00325 0.10210 -0.02435 0.01250 -0.00698 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00011 0.04081 -0.00224 0.00235 -0.01756 A14 0.00231 0.04506 0.00487 -0.01839 0.00272 D1 0.00001 0.03774 -0.00060 -0.00054 0.00046 D2 -0.00033 0.02333 0.00077 -0.00029 -0.00028 D3 -0.00017 -0.01445 -0.00045 0.00014 -0.00079 D4 0.00031 0.01018 -0.00023 -0.00002 0.00105 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03927 0.01879 -0.00212 0.00305 -0.00028 D7 0.03597 0.07786 0.00374 -0.00289 0.00546 D8 -0.02313 0.05182 -0.00407 -0.00112 -0.00266 D9 -0.00219 -0.00157 0.00483 -0.00062 0.00160 D10 -0.00303 0.15897 0.00724 0.00094 0.00521 D11 -0.00051 -0.00982 -0.00610 0.00084 -0.00199 D12 -0.00134 0.00493 -0.00022 0.00781 0.00995 D13 -0.00150 -0.01615 -0.00024 -0.01052 -0.01243 A1 A2 A3 A4 A5 A1 0.25933 A2 0.11711 0.28545 A3 -0.05900 -0.02197 0.65067 A4 -0.00139 0.00032 -0.02047 0.26442 A5 -0.00548 -0.00506 0.03439 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00664 0.00003 -0.01585 0.00851 0.00609 A8 -0.06577 -0.04362 0.24348 0.02053 0.00949 A9 -0.03125 -0.05066 -0.04924 0.02017 -0.00293 A10 -0.00159 -0.00236 -0.01047 -0.00300 0.00279 A11 -0.00296 0.00846 -0.00852 0.00023 -0.00307 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00894 0.00006 0.00020 A14 0.00031 0.00063 0.00517 0.00000 -0.00012 D1 -0.02542 -0.05851 -0.09677 -0.00163 0.00135 D2 0.03619 -0.03147 -0.11324 -0.00227 -0.00090 D3 0.00182 0.00220 0.00336 -0.01415 -0.05155 D4 -0.00372 -0.00087 -0.01069 0.05061 0.01903 D5 0.00485 -0.01074 -0.03142 -0.00453 0.00415 D6 0.00026 -0.00034 -0.00731 -0.00087 0.00387 D7 -0.01654 -0.05902 -0.02092 -0.00963 0.02111 D8 0.01560 -0.04281 -0.24324 0.00337 0.00159 D9 -0.00009 -0.00019 -0.00112 -0.00028 0.00019 D10 -0.00909 -0.04297 -0.19299 0.00436 -0.00040 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01377 0.00035 0.00012 D13 0.00230 -0.00264 -0.02246 -0.00059 0.00038 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00014 6.33250 A8 0.00407 -6.35005 7.36399 A9 0.00083 -0.08441 0.51758 0.90958 A10 -0.00113 -0.03255 -0.01083 -0.00394 0.19514 A11 -0.00319 0.03425 -0.07833 0.20335 -0.00870 A12 0.00037 -0.00591 0.00368 -0.01014 -0.00653 A13 0.00066 0.01261 -0.03945 -0.05896 -0.00042 A14 -0.00080 -0.00341 -0.04223 -0.03808 -0.00185 D1 -0.00047 -0.00432 -0.17387 -0.08585 -0.00294 D2 0.00097 0.00396 -0.04835 0.07951 0.00101 D3 -0.00877 -0.00784 0.09841 0.03546 -0.00728 D4 -0.00462 0.00152 -0.08123 -0.02031 -0.00685 D5 -0.02716 -0.00039 -0.00274 -0.00262 0.00013 D6 -0.00055 -0.12860 0.12859 -0.09453 0.06627 D7 0.00323 0.14861 0.12348 0.26793 -0.07288 D8 0.00450 0.16277 -0.20893 -0.04623 0.04859 D9 0.00010 -0.10318 0.11784 -0.03112 -0.00461 D10 0.00286 -0.01515 0.21843 0.26930 -0.03434 D11 -0.00030 -0.02231 0.02460 -0.00203 -0.02617 D12 0.00068 -0.00587 -0.07401 -0.17238 -0.00172 D13 0.00086 0.01006 0.14816 0.13043 0.00724 A11 A12 A13 A14 D1 A11 0.65151 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26335 D1 -0.01726 -0.00098 -0.00019 0.00002 0.15278 D2 -0.03768 -0.00164 0.00204 -0.00172 0.10836 D3 0.00869 -0.00074 0.00121 0.00230 0.00187 D4 -0.00475 -0.00079 -0.00171 -0.00195 -0.00220 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04365 -0.00785 0.01077 0.00252 -0.00025 D7 -0.24122 0.00510 -0.01556 -0.04244 -0.03639 D8 -0.21869 -0.02823 0.02873 -0.04088 0.05888 D9 -0.00212 0.01788 0.00028 0.00112 0.00013 D10 -0.06468 -0.03262 -0.00270 -0.05648 -0.02077 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10382 0.00454 -0.02033 -0.05184 -0.00411 D13 -0.00343 0.00881 0.05266 0.01507 0.00632 D2 D3 D4 D5 D6 D2 0.22492 D3 -0.00443 0.15177 D4 -0.00125 -0.03175 0.13655 D5 0.03699 -0.01958 -0.01550 0.09907 D6 0.00123 0.00033 -0.00213 0.00013 0.88623 D7 0.16828 -0.07170 -0.07644 -0.00519 -0.89327 D8 0.18383 -0.00921 0.00556 -0.00266 0.25363 D9 0.00001 0.00042 -0.00286 -0.00097 0.22444 D10 0.09648 0.01845 -0.01317 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00249 D12 0.00148 0.00263 -0.00192 -0.00009 -0.00456 D13 0.01287 -0.00324 0.00217 -0.00043 0.00174 D7 D8 D9 D10 D11 D7 1.57802 D8 0.16994 0.94139 D9 -0.22236 -0.13995 0.26475 D10 0.26837 0.41944 0.00526 0.61959 D11 0.00167 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01706 0.05423 -0.00226 -0.02268 -0.01557 D13 0.11664 0.12838 0.00122 0.22133 -0.01947 D12 D13 D12 0.13761 D13 -0.03318 0.15357 ANGLE THETA= 145.62510 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03663 0.00005 0.00000 0.00007 0.00007 2.03670 B2 2.03516 -0.00003 0.00000 -0.00004 -0.00004 2.03511 B3 2.68859 0.00000 0.00000 -0.00006 -0.00006 2.68853 B4 2.56862 0.00021 0.00000 0.00021 0.00021 2.56882 B5 2.02641 -0.00009 0.00000 -0.00014 -0.00014 2.02626 B6 2.03111 0.00007 0.00000 0.00009 0.00009 2.03120 B7 2.03281 0.00010 0.00000 0.00014 0.00014 2.03295 B8 4.74436 0.00029 0.00000 0.00057 0.00057 4.74493 B9 4.00869 0.00002 0.00000 0.00005 0.00005 4.00874 B10 2.56864 0.00015 0.00000 0.00019 0.00019 2.56882 B11 2.02640 -0.00009 0.00000 -0.00013 -0.00013 2.02627 B12 2.68856 -0.00002 0.00000 -0.00004 -0.00004 2.68851 B13 2.03277 0.00012 0.00000 0.00018 0.00018 2.03295 B14 2.03664 0.00005 0.00000 0.00006 0.00006 2.03670 B15 2.03533 -0.00013 0.00000 -0.00021 -0.00021 2.03512 A1 1.96329 -0.00009 0.00000 -0.00007 -0.00007 1.96322 A2 2.03832 -0.00005 0.00000 0.00000 0.00000 2.03832 A3 2.10398 0.00003 0.00000 0.00002 0.00002 2.10400 A4 2.10416 -0.00011 0.00000 -0.00016 -0.00016 2.10400 A5 2.10244 -0.00009 0.00000 -0.00012 -0.00012 2.10231 A6 2.05262 0.00002 0.00000 0.00005 0.00005 2.05267 A7 2.18412 0.00021 0.00000 -0.00001 -0.00001 2.18411 A8 1.74684 -0.00018 0.00000 -0.00006 -0.00006 1.74678 A9 1.74680 -0.00006 0.00000 -0.00004 -0.00004 1.74676 A10 1.60734 0.00003 0.00000 0.00005 0.00005 1.60740 A11 2.10402 0.00000 0.00000 0.00000 0.00000 2.10403 A12 2.07381 0.00000 0.00000 -0.00002 -0.00002 2.07379 A13 2.04570 -0.00005 0.00000 -0.00006 -0.00006 2.04564 A14 2.03838 -0.00003 0.00000 -0.00002 -0.00002 2.03837 D1 2.43919 0.00010 0.00000 0.00028 0.00028 2.43947 D2 0.68953 -0.00010 0.00000 -0.00024 -0.00024 0.68929 D3 -0.54492 0.00004 0.00000 0.00010 0.00010 -0.54482 D4 3.02099 0.00006 0.00000 0.00014 0.00014 3.02112 D5 2.79441 0.00004 0.00000 0.00011 0.00011 2.79452 D6 1.16011 -0.00003 0.00000 0.00002 0.00002 1.16013 D7 1.17456 -0.00004 0.00000 0.00005 0.00005 1.17461 D8 -0.96566 -0.00005 0.00000 -0.00001 -0.00001 -0.96567 D9 1.15572 0.00000 0.00000 -0.00003 -0.00003 1.15570 D10 1.17453 0.00000 0.00000 0.00007 0.00007 1.17459 D11 -1.61574 -0.00002 0.00000 -0.00006 -0.00006 -1.61580 D12 -3.18788 0.00005 0.00000 0.00007 0.00007 -3.18781 D13 0.68961 -0.00013 0.00000 -0.00026 -0.00026 0.68935 Item Value Threshold Pt 6 Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in energy=-1.195716D-07 Optimization completed. -- Optimized point # 6 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0778 -DE/DX = -0.0002 ! ! B2 1.0769 -DE/DX = 0.0 ! ! B3 1.4227 -DE/DX = 0.0103 ! ! B4 1.3594 -DE/DX = -0.0072 ! ! B5 1.0723 -DE/DX = -0.0003 ! ! B6 1.0749 -DE/DX = 0.0002 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.5109 -DE/DX = 0.0005 ! ! B9 2.1213 -DE/DX = -0.0007 ! ! B10 1.3594 -DE/DX = -0.0072 ! ! B11 1.0723 -DE/DX = -0.0003 ! ! B12 1.4227 -DE/DX = 0.0103 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0778 -DE/DX = -0.0002 ! ! B15 1.0769 -DE/DX = -0.0001 ! ! A1 112.484 -DE/DX = -0.0003 ! ! A2 116.7873 -DE/DX = -0.0003 ! ! A3 120.5505 -DE/DX = -0.0219 ! ! A4 120.5504 -DE/DX = 0.0 ! ! A5 120.4538 -DE/DX = -0.0004 ! ! A6 117.6092 -DE/DX = 0.0005 ! ! A7 125.1404 -DE/DX = 0.0007 ! ! A8 100.0831 -DE/DX = -0.0949 ! ! A9 100.0819 -DE/DX = -0.0948 ! ! A10 92.097 -DE/DX = -0.002 ! ! A11 120.5519 -DE/DX = -0.0223 ! ! A12 118.8192 -DE/DX = -0.0004 ! ! A13 117.2068 -DE/DX = 0.0002 ! ! A14 116.7898 -DE/DX = -0.0001 ! ! D1 139.7716 -DE/DX = 0.0 ! ! D2 39.4937 -DE/DX = 0.0009 ! ! D3 -31.216 -DE/DX = 0.0018 ! ! D4 173.0975 -DE/DX = 0.0006 ! ! D5 160.114 -DE/DX = 0.0003 ! ! D6 66.4706 -DE/DX = -0.0003 ! ! D7 67.3 -DE/DX = -0.0495 ! ! D8 -55.3287 -DE/DX = 0.0021 ! ! D9 66.2166 -DE/DX = -0.0005 ! ! D10 67.2993 -DE/DX = -0.0471 ! ! D11 -92.5785 -DE/DX = -0.0004 ! ! D12 -182.648 -DE/DX = -0.0001 ! ! D13 39.4971 -DE/DX = 0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.88239 NET REACTION COORDINATE UP TO THIS POINT = 0.59705 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.078229( 1) 3 3 H 1 1.077258( 2) 2 112.264( 16) 4 4 C 1 1.427408( 3) 3 116.480( 17) 2 138.672( 30) 0 5 5 C 4 1.355741( 4) 1 120.566( 18) 3 39.933( 31) 0 6 6 H 5 1.071696( 5) 4 120.735( 19) 1 -30.506( 32) 0 7 7 H 5 1.074948( 6) 4 120.619( 20) 1 172.472( 33) 0 8 8 H 4 1.076071( 7) 1 117.543( 21) 5 160.220( 34) 0 9 9 H 5 2.520204( 8) 4 124.811( 22) 1 66.358( 35) 0 10 10 C 5 2.136040( 9) 4 99.805( 23) 1 67.151( 36) 0 11 11 C 10 1.355686( 10) 5 99.809( 24) 4 -55.382( 37) 0 12 12 H 10 1.071698( 11) 5 91.482( 25) 4 66.184( 38) 0 13 13 C 11 1.427427( 12) 10 120.564( 26) 5 67.154( 39) 0 14 14 H 11 1.076163( 13) 10 118.901( 27) 5 -92.803( 40) 0 15 15 H 13 1.078230( 14) 11 116.924( 28) 10 -183.335( 41) 0 16 16 H 13 1.076919( 15) 11 116.479( 29) 10 39.932( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.078229 3 1 0 0.996948 0.000000 -0.408142 4 6 0 -0.952523 0.843718 -0.646787 5 6 0 -0.972138 0.952107 -1.998045 6 1 0 -0.071488 0.846193 -2.569138 7 1 0 -1.760803 1.489443 -2.492808 8 1 0 -1.830660 1.120954 -0.090059 9 1 0 -1.574137 -0.913053 -3.582406 10 6 0 -1.596501 -1.024794 -2.512532 11 6 0 -0.640595 -1.742643 -1.873140 12 1 0 -2.556752 -0.868437 -2.063080 13 6 0 -0.577417 -1.759219 -0.447209 14 1 0 0.245485 -2.026568 -2.413857 15 1 0 0.171012 -2.392892 0.001001 16 1 0 -1.518285 -1.806463 0.074603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078229 0.000000 3 H 1.077258 1.789750 0.000000 4 C 1.427408 2.143558 2.137580 0.000000 5 C 2.417384 3.363781 2.703997 1.355741 0.000000 6 H 2.705850 3.744922 2.554897 2.114630 1.071696 7 H 3.396021 4.251020 3.764235 2.116145 1.074948 8 H 2.148479 2.443921 3.058281 1.076071 2.099042 9 H 4.018109 5.003308 4.185701 3.477141 2.520204 10 C 3.148307 4.061107 3.493514 2.717913 2.136040 11 C 2.637389 3.486796 2.804384 2.879324 2.717940 12 H 3.398156 4.142341 4.015195 2.740605 2.414460 13 C 1.904798 2.399004 2.361144 2.637389 3.148363 14 H 3.161321 4.044986 2.948655 3.577192 3.244690 15 H 2.398995 2.629753 2.564274 3.486776 4.061034 16 H 2.360946 2.564325 3.134127 2.804274 3.493402 6 7 8 9 10 6 H 0.000000 7 H 1.809249 0.000000 8 H 3.052213 2.431844 0.000000 9 H 2.525789 2.644628 4.049626 0.000000 10 C 2.414428 2.519677 3.244601 1.075925 0.000000 11 C 2.740505 3.476382 3.577124 2.116910 1.355686 12 H 3.061468 2.525430 2.894425 1.809938 1.071698 13 C 3.398046 4.017298 3.161261 3.396897 2.417328 14 H 2.894364 4.048921 4.429143 2.432374 2.099095 15 H 4.141991 5.002351 4.045009 4.251620 3.363576 16 H 4.014869 4.184903 2.948637 3.764972 2.703774 11 12 13 14 15 11 C 0.000000 12 H 2.114704 0.000000 13 C 1.427427 2.705976 0.000000 14 H 1.076163 3.052351 2.148569 0.000000 15 H 2.143347 3.745010 1.078230 2.443620 0.000000 16 H 2.137316 2.554995 1.076919 3.058066 1.789705 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.2638 H2-C1-C4=116.944 H3-C1-C4=116.4801 C1-C4-C5=120.5661 C4-C5-H6=120.7348 C4-C5-H7=120.6188 H6-C5-H7=114.8795 C1-C4-H8=117.5432 C5-C4-H8=118.8982 C4-C5-H9=124.8111 H6-C5-H9= 78.0298 H7-C5-H9= 84.5683 C4-C5-C10= 99.8053 H6-C5-C10= 91.4801 H7-C5-C10= 97.8926 H9-C5-C10= 25.0163 C5-C10-C11= 99.8087 C5-C10-H12= 91.482 C11-C10-H12=120.7465 C10-C11-C13=120.564 C10-C11-H14=118.9007 C13-C11-H14=117.5431 C11-C13-H15=116.9236 C11-C13-H16=116.4793 H15-C13-H16=112.2863 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919865 1.215053 0.248795 2 1 0 1.301726 2.122138 -0.191610 3 1 0 0.843443 1.282748 1.321205 4 6 0 1.412637 -0.016818 -0.277668 5 6 0 1.033834 -1.199581 0.266032 6 1 0 0.794337 -1.271644 1.308137 7 1 0 1.305884 -2.128870 -0.200791 8 1 0 1.808374 -0.007462 -1.278285 9 1 0 -1.308024 -2.128515 0.201131 10 6 0 -1.034869 -1.198609 -0.266072 11 6 0 -1.412632 -0.015576 0.277630 12 1 0 -0.795477 -1.271093 -1.308173 13 6 0 -0.918773 1.215868 -0.248866 14 1 0 -1.808395 -0.005849 1.278331 15 1 0 -1.299913 2.123087 0.191888 16 1 0 -0.842327 1.283441 -1.320940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862384 4.0283365 2.4678449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7230275847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.626398124 A.U. after 13 cycles Convg = 0.4457D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003988111 -0.026775824 -0.004078286 2 1 0.000106445 -0.000033588 -0.000369865 3 1 0.000143699 0.000423918 0.000305637 4 6 -0.003533156 0.002176284 -0.005065781 5 6 0.006345096 0.024436682 0.009720147 6 1 -0.000176176 -0.001049005 -0.000108923 7 1 0.000131456 0.000496103 0.000182546 8 1 0.000140033 0.000237353 -0.000214784 9 1 -0.000108616 -0.000600423 0.000591707 10 6 -0.004512291 -0.025908642 -0.006664449 11 6 -0.001736574 0.002320070 -0.005851433 12 1 0.000349224 0.000905211 0.000454836 13 6 0.007754349 0.023800654 0.011105621 14 1 -0.000369812 -0.000073736 -0.000096887 15 1 -0.000340854 0.000211268 -0.000022121 16 1 -0.000204712 -0.000566325 0.000112035 ------------------------------------------------------------------- Cartesian Forces: Max 0.026775824 RMS 0.007981003 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000370( 1) 3 H 1 0.000017( 2) 2 -0.000217( 16) 4 C 1 0.011225( 3) 3 -0.000234( 17) 2 0.000063( 30) 0 5 C 4 -0.007579( 4) 1 -0.023897( 18) 3 0.000903( 31) 0 6 H 5 0.000014( 5) 4 0.000048( 19) 1 0.001861( 32) 0 7 H 5 0.000068( 6) 4 -0.000422( 20) 1 0.000873( 33) 0 8 H 4 -0.000164( 7) 1 0.000505( 21) 5 0.000330( 34) 0 9 H 5 0.000098( 8) 4 -0.004016( 22) 1 -0.000163( 35) 0 10 C 5 -0.000680( 9) 4 -0.099639( 23) 1 -0.055131( 36) 0 11 C 10 -0.007532( 10) 5 -0.104136( 24) 4 0.001973( 37) 0 12 H 10 0.000010( 11) 5 -0.002126( 25) 4 -0.000432( 38) 0 13 C 11 0.011231( 12) 10 -0.024298( 26) 5 -0.052113( 39) 0 14 H 11 -0.000236( 13) 10 -0.000356( 27) 5 -0.000454( 40) 0 15 H 13 -0.000370( 14) 11 0.000292( 28) 10 -0.000113( 41) 0 16 H 13 0.000258( 15) 11 -0.000013( 29) 10 0.001012( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.104136472 RMS 0.025860512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 7 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39261 B2 0.00310 0.39494 B3 0.00409 0.00341 0.47975 B4 0.00124 0.00247 0.09436 0.51127 B5 0.00017 0.00037 0.00169 0.00654 0.39506 B6 0.00006 0.00007 0.00083 0.00297 0.00312 B7 0.00085 -0.00012 0.00690 0.00477 -0.00008 B8 -0.00101 0.00090 0.00568 -0.00739 0.00232 B9 0.00195 0.00024 -0.00934 0.03439 -0.00157 B10 -0.00099 0.00265 0.02719 -0.08447 0.00169 B11 0.00013 -0.00014 0.00113 0.00094 -0.00040 B12 -0.00152 -0.00064 -0.07236 0.02710 0.00083 B13 -0.00037 0.00060 0.00056 -0.00197 0.00062 B14 0.00048 0.00076 -0.00165 -0.00076 0.00016 B15 0.00116 -0.00077 -0.00125 0.00447 -0.00063 A1 0.00257 0.02125 -0.02941 -0.02211 -0.00103 A2 -0.01800 0.02009 0.01307 -0.01408 0.00177 A3 0.01099 -0.00365 0.13953 0.08136 -0.00724 A4 -0.00065 0.00216 -0.00631 0.04426 0.00191 A5 0.00165 0.00009 0.00722 0.04089 -0.01820 A6 -0.00157 0.00483 0.03991 -0.03754 -0.00437 A7 0.00128 0.00075 -0.00921 -0.02367 -0.00937 A8 0.00491 0.00873 0.20412 -0.01021 0.00981 A9 0.00379 0.00976 0.14537 -0.19914 -0.00359 A10 0.00002 0.00023 0.01616 -0.02028 -0.00028 A11 0.00179 0.00193 -0.00910 -0.08518 0.00062 A12 0.00021 -0.00002 0.00123 -0.00062 0.00045 A13 -0.00061 0.00006 0.01185 -0.00018 0.00013 A14 -0.00042 0.00069 0.00307 -0.00334 0.00018 D1 0.00811 -0.00031 0.02347 -0.03534 -0.00107 D2 -0.00260 -0.00250 -0.01160 -0.02860 -0.00307 D3 0.00040 0.00103 -0.01578 0.02652 0.01163 D4 -0.00056 0.00175 0.01160 -0.01663 -0.00896 D5 -0.00037 0.00043 -0.00231 0.00988 0.00188 D6 0.00053 -0.00015 0.00348 -0.00523 -0.00146 D7 0.00136 0.00065 0.14938 -0.03855 -0.00446 D8 -0.00312 -0.00024 0.04170 -0.03927 -0.00584 D9 0.00004 -0.00012 -0.00011 -0.00176 0.00052 D10 0.00021 0.00605 0.09144 -0.13573 -0.00235 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00045 0.00006 0.03670 0.00384 0.00021 D13 0.00010 -0.00006 -0.01317 0.00179 -0.00044 B6 B7 B8 B9 B10 B6 0.39265 B7 0.00090 0.38835 B8 -0.00051 -0.00206 0.15061 B9 0.00182 0.00191 -0.05840 0.18590 B10 -0.00137 -0.00170 -0.01404 0.04421 0.51291 B11 0.00077 0.00052 0.00159 0.00059 0.00607 B12 0.00011 0.00062 0.00625 -0.00924 0.09394 B13 -0.00031 -0.00055 -0.00181 0.00214 0.00432 B14 -0.00008 -0.00028 -0.00117 0.00226 0.00141 B15 0.00040 0.00117 0.00443 -0.00302 0.00424 A1 -0.00135 0.00159 -0.00122 -0.00255 -0.00107 A2 -0.00204 0.00675 -0.00130 -0.00520 -0.00292 A3 0.00717 -0.02418 -0.00324 0.04548 -0.08387 A4 -0.01825 0.00523 -0.00126 -0.00491 0.00240 A5 0.00245 -0.00202 -0.00122 -0.00447 -0.00092 A6 0.00133 0.00123 0.00047 -0.00079 0.00022 A7 0.00485 0.00515 0.76529 -0.13141 0.01967 A8 -0.00759 -0.00740 -0.77602 0.45420 -0.20160 A9 0.00054 -0.00214 -0.00641 0.34235 -0.08130 A10 0.00003 0.00103 0.00086 0.03404 -0.04246 A11 -0.00026 -0.00076 -0.00689 0.05308 0.11836 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00022 -0.00013 -0.00098 -0.00420 -0.00498 A14 -0.00016 -0.00058 -0.00149 -0.00589 -0.00564 D1 0.00096 -0.00103 -0.00181 -0.01478 0.00395 D2 0.00021 -0.00030 0.00051 0.01842 0.00544 D3 0.01078 0.00109 0.00470 -0.03800 0.01752 D4 -0.00816 -0.00071 -0.00371 0.01808 -0.00830 D5 -0.00082 0.00619 -0.00016 -0.00165 -0.00061 D6 -0.00003 0.00169 -0.03216 0.01385 0.05770 D7 -0.00166 -0.00116 0.02465 0.14419 -0.20217 D8 0.00141 0.00250 0.00131 -0.00185 -0.04095 D9 -0.00021 0.00015 -0.00095 -0.00486 0.03460 D10 -0.00028 0.00108 0.00426 0.12381 -0.03550 D11 0.00003 0.00009 0.00810 -0.00761 0.00177 D12 -0.00035 -0.00070 -0.00177 -0.01372 -0.03745 D13 0.00020 0.00125 0.00129 0.03300 0.00884 B11 B12 B13 B14 B15 B11 0.39503 B12 0.00181 0.47907 B13 -0.00010 0.00707 0.38815 B14 0.00010 0.00408 0.00084 0.39265 B15 0.00009 0.00264 0.00071 0.00339 0.39351 A1 -0.00016 0.01438 -0.00048 0.00009 0.00034 A2 -0.00011 0.00523 -0.00066 -0.00004 0.00096 A3 0.00015 -0.01080 -0.00103 0.00169 0.00335 A4 0.00053 -0.00367 -0.00026 -0.00005 0.00013 A5 -0.00005 -0.00083 0.00004 -0.00016 0.00032 A6 -0.00004 -0.00138 -0.00001 -0.00025 0.00043 A7 0.00634 -0.00332 0.01097 0.00272 -0.00500 A8 -0.01097 0.13579 -0.01429 0.00117 0.01694 A9 -0.00619 0.20829 -0.00379 0.00577 0.01165 A10 -0.01372 0.01868 -0.00233 -0.00002 -0.00178 A11 -0.00325 0.10210 -0.02435 0.01250 -0.00698 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00011 0.04081 -0.00224 0.00235 -0.01756 A14 0.00231 0.04506 0.00487 -0.01839 0.00272 D1 0.00001 0.03774 -0.00060 -0.00054 0.00046 D2 -0.00033 0.02333 0.00077 -0.00029 -0.00028 D3 -0.00017 -0.01445 -0.00045 0.00014 -0.00079 D4 0.00031 0.01018 -0.00023 -0.00002 0.00105 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03927 0.01879 -0.00212 0.00305 -0.00028 D7 0.03597 0.07786 0.00374 -0.00289 0.00546 D8 -0.02313 0.05182 -0.00407 -0.00112 -0.00266 D9 -0.00219 -0.00157 0.00483 -0.00062 0.00160 D10 -0.00303 0.15897 0.00724 0.00094 0.00521 D11 -0.00051 -0.00982 -0.00610 0.00084 -0.00199 D12 -0.00134 0.00493 -0.00022 0.00781 0.00995 D13 -0.00150 -0.01615 -0.00024 -0.01052 -0.01243 A1 A2 A3 A4 A5 A1 0.25933 A2 0.11711 0.28545 A3 -0.05900 -0.02197 0.65067 A4 -0.00139 0.00032 -0.02047 0.26442 A5 -0.00548 -0.00506 0.03439 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00664 0.00003 -0.01585 0.00851 0.00609 A8 -0.06577 -0.04362 0.24348 0.02053 0.00949 A9 -0.03125 -0.05066 -0.04924 0.02017 -0.00293 A10 -0.00159 -0.00236 -0.01047 -0.00300 0.00279 A11 -0.00296 0.00846 -0.00852 0.00023 -0.00307 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00894 0.00006 0.00020 A14 0.00031 0.00063 0.00517 0.00000 -0.00012 D1 -0.02542 -0.05851 -0.09677 -0.00163 0.00135 D2 0.03619 -0.03147 -0.11324 -0.00227 -0.00090 D3 0.00182 0.00220 0.00336 -0.01415 -0.05155 D4 -0.00372 -0.00087 -0.01069 0.05061 0.01903 D5 0.00485 -0.01074 -0.03142 -0.00453 0.00415 D6 0.00026 -0.00034 -0.00731 -0.00087 0.00387 D7 -0.01654 -0.05902 -0.02092 -0.00963 0.02111 D8 0.01560 -0.04281 -0.24324 0.00337 0.00159 D9 -0.00009 -0.00019 -0.00112 -0.00028 0.00019 D10 -0.00909 -0.04297 -0.19299 0.00436 -0.00040 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01377 0.00035 0.00012 D13 0.00230 -0.00264 -0.02246 -0.00059 0.00038 A6 A7 A8 A9 A10 A6 0.29825 A7 0.00014 6.33250 A8 0.00407 -6.35005 7.36399 A9 0.00083 -0.08441 0.51758 0.90958 A10 -0.00113 -0.03255 -0.01083 -0.00394 0.19514 A11 -0.00319 0.03425 -0.07833 0.20335 -0.00870 A12 0.00037 -0.00591 0.00368 -0.01014 -0.00653 A13 0.00066 0.01261 -0.03945 -0.05896 -0.00042 A14 -0.00080 -0.00341 -0.04223 -0.03808 -0.00185 D1 -0.00047 -0.00432 -0.17387 -0.08585 -0.00294 D2 0.00097 0.00396 -0.04835 0.07951 0.00101 D3 -0.00877 -0.00784 0.09841 0.03546 -0.00728 D4 -0.00462 0.00152 -0.08123 -0.02031 -0.00685 D5 -0.02716 -0.00039 -0.00274 -0.00262 0.00013 D6 -0.00055 -0.12860 0.12859 -0.09453 0.06627 D7 0.00323 0.14861 0.12348 0.26793 -0.07288 D8 0.00450 0.16277 -0.20893 -0.04623 0.04859 D9 0.00010 -0.10318 0.11784 -0.03112 -0.00461 D10 0.00286 -0.01515 0.21843 0.26930 -0.03434 D11 -0.00030 -0.02231 0.02460 -0.00203 -0.02617 D12 0.00068 -0.00587 -0.07401 -0.17238 -0.00172 D13 0.00086 0.01006 0.14816 0.13043 0.00724 A11 A12 A13 A14 D1 A11 0.65151 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26335 D1 -0.01726 -0.00098 -0.00019 0.00002 0.15278 D2 -0.03768 -0.00164 0.00204 -0.00172 0.10836 D3 0.00869 -0.00074 0.00121 0.00230 0.00187 D4 -0.00475 -0.00079 -0.00171 -0.00195 -0.00220 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04365 -0.00785 0.01077 0.00252 -0.00025 D7 -0.24122 0.00510 -0.01556 -0.04244 -0.03639 D8 -0.21869 -0.02823 0.02873 -0.04088 0.05888 D9 -0.00212 0.01788 0.00028 0.00112 0.00013 D10 -0.06468 -0.03262 -0.00270 -0.05648 -0.02077 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10382 0.00454 -0.02033 -0.05184 -0.00411 D13 -0.00343 0.00881 0.05266 0.01507 0.00632 D2 D3 D4 D5 D6 D2 0.22492 D3 -0.00443 0.15177 D4 -0.00125 -0.03175 0.13655 D5 0.03699 -0.01958 -0.01550 0.09907 D6 0.00123 0.00033 -0.00213 0.00013 0.88623 D7 0.16828 -0.07170 -0.07644 -0.00519 -0.89327 D8 0.18383 -0.00921 0.00556 -0.00266 0.25363 D9 0.00001 0.00042 -0.00286 -0.00097 0.22444 D10 0.09648 0.01845 -0.01317 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00249 D12 0.00148 0.00263 -0.00192 -0.00009 -0.00456 D13 0.01287 -0.00324 0.00217 -0.00043 0.00174 D7 D8 D9 D10 D11 D7 1.57802 D8 0.16994 0.94139 D9 -0.22236 -0.13995 0.26475 D10 0.26837 0.41944 0.00526 0.61959 D11 0.00167 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01706 0.05423 -0.00226 -0.02268 -0.01557 D13 0.11664 0.12838 0.00122 0.22133 -0.01947 D12 D13 D12 0.13761 D13 -0.03318 0.15357 ANGLE THETA= 145.96499 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03756 -0.00014 0.00000 -0.00021 -0.00021 2.03735 B2 2.03572 0.00009 0.00000 0.00012 0.00012 2.03584 B3 2.69741 0.00003 0.00000 -0.00001 -0.00001 2.69740 B4 2.56198 0.00005 0.00000 0.00010 0.00010 2.56208 B5 2.02521 0.00034 0.00000 0.00046 0.00046 2.02568 B6 2.03136 -0.00018 0.00000 -0.00026 -0.00026 2.03110 B7 2.03348 -0.00028 0.00000 -0.00040 -0.00040 2.03308 B8 4.76249 -0.00048 0.00000 -0.00048 -0.00048 4.76202 B9 4.03653 0.00006 0.00000 0.00005 0.00005 4.03658 B10 2.56188 0.00022 0.00000 0.00017 0.00017 2.56205 B11 2.02522 0.00035 0.00000 0.00047 0.00047 2.02569 B12 2.69745 0.00002 0.00000 -0.00005 -0.00005 2.69740 B13 2.03365 -0.00038 0.00000 -0.00052 -0.00052 2.03313 B14 2.03756 -0.00015 0.00000 -0.00021 -0.00021 2.03735 B15 2.03508 0.00041 0.00000 0.00058 0.00058 2.03566 A1 1.95937 -0.00002 0.00000 0.00003 0.00003 1.95940 A2 2.03296 -0.00004 0.00000 -0.00002 -0.00002 2.03294 A3 2.10428 -0.00004 0.00000 0.00002 0.00002 2.10430 A4 2.10722 -0.00001 0.00000 -0.00005 -0.00005 2.10717 A5 2.10519 0.00000 0.00000 0.00000 0.00000 2.10520 A6 2.05152 0.00000 0.00000 0.00002 0.00002 2.05153 A7 2.17836 -0.00097 0.00000 -0.00033 -0.00033 2.17803 A8 1.74193 0.00030 0.00000 0.00001 0.00001 1.74194 A9 1.74199 -0.00018 0.00000 -0.00005 -0.00005 1.74194 A10 1.59666 -0.00001 0.00000 0.00001 0.00001 1.59667 A11 2.10424 0.00011 0.00000 0.00007 0.00007 2.10431 A12 2.07521 -0.00002 0.00000 -0.00005 -0.00005 2.07516 A13 2.04070 0.00003 0.00000 0.00006 0.00006 2.04076 A14 2.03295 0.00002 0.00000 0.00002 0.00002 2.03297 D1 2.42029 0.00009 0.00000 0.00022 0.00022 2.42051 D2 0.69696 -0.00007 0.00000 -0.00020 -0.00020 0.69677 D3 -0.53244 -0.00001 0.00000 0.00002 0.00002 -0.53242 D4 3.01020 0.00010 0.00000 0.00019 0.00019 3.01038 D5 2.79637 0.00001 0.00000 0.00009 0.00009 2.79646 D6 1.15817 0.00002 0.00000 0.00003 0.00003 1.15820 D7 1.17201 -0.00014 0.00000 0.00001 0.00001 1.17202 D8 -0.96659 0.00007 0.00000 0.00007 0.00007 -0.96653 D9 1.15512 -0.00002 0.00000 -0.00002 -0.00002 1.15510 D10 1.17206 -0.00015 0.00000 -0.00004 -0.00004 1.17202 D11 -1.61972 -0.00008 0.00000 -0.00012 -0.00012 -1.61985 D12 -3.19981 0.00003 0.00000 0.00003 0.00003 -3.19978 D13 0.69695 -0.00008 0.00000 -0.00014 -0.00014 0.69681 Item Value Threshold Pt 7 Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in energy=-8.036006D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.078120( 1) 3 3 H 1 1.077321( 2) 2 112.265( 16) 4 4 C 1 1.427401( 3) 3 116.479( 17) 2 138.685( 30) 0 5 5 C 4 1.355792( 4) 1 120.567( 18) 3 39.922( 31) 0 6 6 H 5 1.071942( 5) 4 120.732( 19) 1 -30.505( 32) 0 7 7 H 5 1.074811( 6) 4 120.619( 20) 1 172.482( 33) 0 8 8 H 4 1.075862( 7) 1 117.544( 21) 5 160.225( 34) 0 9 9 H 5 2.519951( 8) 4 124.792( 22) 1 66.360( 35) 0 10 10 C 5 2.136068( 9) 4 99.806( 23) 1 67.152( 36) 0 11 11 C 10 1.355777( 10) 5 99.806( 24) 4 -55.378( 37) 0 12 12 H 10 1.071949( 11) 5 91.482( 25) 4 66.182( 38) 0 13 13 C 11 1.427403( 12) 10 120.568( 26) 5 67.152( 39) 0 14 14 H 11 1.075886( 13) 10 118.898( 27) 5 -92.810( 40) 0 15 15 H 13 1.078118( 14) 11 116.927( 28) 10 -183.334( 41) 0 16 16 H 13 1.077225( 15) 11 116.481( 29) 10 39.924( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.078120 3 1 0 0.996995 0.000000 -0.408191 4 6 0 -0.952588 0.843510 -0.646947 5 6 0 -0.972105 0.951815 -1.998266 6 1 0 -0.071158 0.845959 -2.569361 7 1 0 -1.760622 1.489068 -2.493057 8 1 0 -1.830622 1.120672 -0.090426 9 1 0 -1.573785 -0.913853 -3.581748 10 6 0 -1.596131 -1.025235 -2.512708 11 6 0 -0.640131 -1.742899 -1.873058 12 1 0 -2.556663 -0.868977 -2.063222 13 6 0 -0.577060 -1.759346 -0.447144 14 1 0 0.245783 -2.026726 -2.413548 15 1 0 0.171355 -2.392757 0.001189 16 1 0 -1.518224 -1.806576 0.074770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078120 0.000000 3 H 1.077321 1.789726 0.000000 4 C 1.427401 2.143546 2.137613 0.000000 5 C 2.417438 3.363791 2.704006 1.355792 0.000000 6 H 2.705979 3.744973 2.554849 2.114851 1.071942 7 H 3.395946 4.250932 3.764100 2.116078 1.074811 8 H 2.148315 2.443886 3.058153 1.075862 2.098909 9 H 4.017567 5.002629 4.185153 3.476675 2.519951 10 C 3.148404 4.061131 3.493481 2.717981 2.136068 11 C 2.637387 3.486676 2.804231 2.879321 2.717971 12 H 3.398313 4.142424 4.015313 2.740712 2.414607 13 C 1.904792 2.398900 2.361030 2.637385 3.148402 14 H 3.161209 4.044721 2.948457 3.577041 3.244598 15 H 2.398885 2.629530 2.564091 3.486654 4.060971 16 H 2.360998 2.564260 3.134213 2.804242 3.493486 6 7 8 9 10 6 H 0.000000 7 H 1.809337 0.000000 8 H 3.052261 2.431718 0.000000 9 H 2.525817 2.644652 4.049023 0.000000 10 C 2.414564 2.519754 3.244588 1.075058 0.000000 11 C 2.740575 3.476422 3.577022 2.116282 1.355777 12 H 3.061848 2.525631 2.894437 1.809415 1.071949 13 C 3.398139 4.017309 3.161197 3.396183 2.417433 14 H 2.894313 4.048801 4.428822 2.431872 2.098920 15 H 4.141958 5.002236 4.044810 4.250895 3.363600 16 H 4.015141 4.184944 2.948501 3.764328 2.703998 11 12 13 14 15 11 C 0.000000 12 H 2.114947 0.000000 13 C 1.427403 2.706158 0.000000 14 H 1.075886 3.052345 2.148327 0.000000 15 H 2.143274 3.745101 1.078118 2.443456 0.000000 16 H 2.137553 2.555085 1.077225 3.058089 1.789888 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.2652 H2-C1-C4=116.9514 H3-C1-C4=116.4791 C1-C4-C5=120.5674 C4-C5-H6=120.7318 C4-C5-H7=120.6188 H6-C5-H7=114.8792 C1-C4-H8=117.5443 C5-C4-H8=118.8976 C4-C5-H9=124.7921 H6-C5-H9= 78.041 H7-C5-H9= 84.5851 C4-C5-C10= 99.8059 H6-C5-C10= 91.4799 H7-C5-C10= 97.9006 H9-C5-C10= 24.9967 C5-C10-C11= 99.8059 C5-C10-H12= 91.4823 C11-C10-H12=120.7418 C10-C11-C13=120.5679 C10-C11-H14=118.898 C13-C11-H14=117.5434 C11-C13-H15=116.9271 C11-C13-H16=116.4805 H15-C13-H16=112.2884 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919669 1.215225 0.248736 2 1 0 1.301246 2.122348 -0.191569 3 1 0 0.843110 1.282853 1.321203 4 6 0 1.412628 -0.016568 -0.277718 5 6 0 1.034054 -1.199444 0.266028 6 1 0 0.794555 -1.271503 1.308384 7 1 0 1.306367 -2.128570 -0.200650 8 1 0 1.808321 -0.007170 -1.278126 9 1 0 -1.307643 -2.128071 0.200770 10 6 0 -1.034698 -1.198889 -0.265998 11 6 0 -1.412618 -0.015794 0.277688 12 1 0 -0.795283 -1.271326 -1.308356 13 6 0 -0.918992 1.215713 -0.248814 14 1 0 -1.808319 -0.006126 1.278117 15 1 0 -1.300175 2.122809 0.191883 16 1 0 -0.842436 1.283291 -1.321188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861804 4.0283379 2.4678339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7242419349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.626399631 A.U. after 8 cycles Convg = 0.6964D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003929634 -0.026771125 -0.004196962 2 1 0.000100658 -0.000026517 -0.000293297 3 1 0.000104532 0.000435811 0.000328677 4 6 -0.003399773 0.002143844 -0.005172859 5 6 0.006572065 0.024348819 0.009709522 6 1 -0.000329801 -0.001027209 -0.000010823 7 1 0.000054297 0.000539157 0.000132884 8 1 0.000013712 0.000276059 -0.000135861 9 1 -0.000087188 -0.000519786 -0.000045270 10 6 -0.004634872 -0.025983908 -0.005912523 11 6 -0.001967598 0.002404739 -0.005780379 12 1 0.000518677 0.000873920 0.000388752 13 6 0.007484118 0.023842617 0.011177764 14 1 -0.000199371 -0.000127100 -0.000200509 15 1 -0.000290028 0.000161400 0.000011757 16 1 -0.000009794 -0.000570721 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.026771125 RMS 0.007972690 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000293( 1) 3 H 1 -0.000028( 2) 2 -0.000205( 16) 4 C 1 0.011207( 3) 3 -0.000228( 17) 2 0.000050( 30) 0 5 C 4 -0.007629( 4) 1 -0.023916( 18) 3 0.000925( 31) 0 6 H 5 -0.000170( 5) 4 0.000048( 19) 1 0.001855( 32) 0 7 H 5 0.000168( 6) 4 -0.000415( 20) 1 0.000858( 33) 0 8 H 4 -0.000010( 7) 1 0.000505( 21) 5 0.000327( 34) 0 9 H 5 0.000434( 8) 4 -0.001408( 22) 1 -0.000246( 35) 0 10 C 5 -0.000743( 9) 4 -0.102154( 23) 1 -0.054946( 36) 0 11 C 10 -0.007615( 10) 5 -0.104048( 24) 4 0.002052( 37) 0 12 H 10 -0.000174( 11) 5 -0.002127( 25) 4 -0.000459( 38) 0 13 C 11 0.011224( 12) 10 -0.024317( 26) 5 -0.052030( 39) 0 14 H 11 -0.000030( 13) 10 -0.000356( 27) 5 -0.000452( 40) 0 15 H 13 -0.000291( 14) 11 0.000295( 28) 10 -0.000122( 41) 0 16 H 13 0.000033( 15) 11 -0.000022( 29) 10 0.001038( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.104048137 RMS 0.026066684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 7 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39246 B2 0.00319 0.39489 B3 0.00418 0.00336 0.47972 B4 0.00133 0.00242 0.09430 0.51121 B5 0.00039 0.00024 0.00150 0.00641 0.39489 B6 -0.00008 0.00015 0.00094 0.00305 0.00326 B7 0.00064 0.00001 0.00707 0.00490 0.00014 B8 -0.00152 0.00120 0.00606 -0.00708 0.00291 B9 0.00232 0.00003 -0.00948 0.03415 -0.00232 B10 -0.00094 0.00262 0.02711 -0.08450 0.00172 B11 0.00033 -0.00025 0.00094 0.00083 -0.00052 B12 -0.00153 -0.00064 -0.07236 0.02711 0.00088 B13 -0.00066 0.00077 0.00079 -0.00180 0.00093 B14 0.00032 0.00086 -0.00155 -0.00066 0.00038 B15 0.00153 -0.00099 -0.00152 0.00424 -0.00110 A1 0.00259 0.02124 -0.02941 -0.02212 -0.00110 A2 -0.01795 0.02006 0.01307 -0.01411 0.00164 A3 0.01081 -0.00354 0.13957 0.08148 -0.00677 A4 -0.00062 0.00214 -0.00632 0.04424 0.00184 A5 0.00164 0.00010 0.00723 0.04090 -0.01817 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00125 0.00078 -0.00725 -0.02383 -0.01409 A8 0.00463 0.00889 0.20231 -0.00985 0.01511 A9 0.00336 0.01001 0.14555 -0.19887 -0.00276 A10 0.00007 0.00020 0.01615 -0.02031 -0.00039 A11 0.00169 0.00199 -0.00909 -0.08511 0.00089 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00060 0.00005 0.01185 -0.00018 0.00012 A14 -0.00035 0.00065 0.00305 -0.00338 0.00005 D1 0.00805 -0.00027 0.02348 -0.03530 -0.00090 D2 -0.00262 -0.00249 -0.01158 -0.02859 -0.00307 D3 0.00025 0.00111 -0.01575 0.02661 0.01199 D4 -0.00038 0.00164 0.01154 -0.01675 -0.00935 D5 -0.00038 0.00044 -0.00231 0.00988 0.00189 D6 0.00066 -0.00023 0.00338 -0.00532 -0.00163 D7 0.00105 0.00083 0.14959 -0.03836 -0.00408 D8 -0.00321 -0.00019 0.04178 -0.03922 -0.00578 D9 0.00010 -0.00016 -0.00014 -0.00179 0.00043 D10 0.00018 0.00606 0.09151 -0.13572 -0.00244 D11 0.00009 -0.00095 0.00095 0.00037 -0.00099 D12 -0.00040 0.00003 0.03668 0.00381 0.00012 D13 0.00004 -0.00002 -0.01313 0.00183 -0.00033 B6 B7 B8 B9 B10 B6 0.39255 B7 0.00075 0.38810 B8 -0.00091 -0.00269 0.14902 B9 0.00224 0.00256 -0.05692 0.18538 B10 -0.00137 -0.00169 -0.01399 0.04391 0.51298 B11 0.00088 0.00069 0.00208 -0.00014 0.00613 B12 0.00009 0.00058 0.00618 -0.00925 0.09397 B13 -0.00052 -0.00090 -0.00267 0.00302 0.00433 B14 -0.00022 -0.00050 -0.00169 0.00263 0.00146 B15 0.00070 0.00166 0.00563 -0.00403 0.00417 A1 -0.00131 0.00164 -0.00111 -0.00253 -0.00111 A2 -0.00197 0.00685 -0.00108 -0.00522 -0.00298 A3 0.00691 -0.02457 -0.00407 0.04558 -0.08365 A4 -0.01821 0.00529 -0.00113 -0.00494 0.00237 A5 0.00243 -0.00205 -0.00130 -0.00443 -0.00091 A6 0.00132 0.00121 0.00044 -0.00078 0.00023 A7 0.00691 0.00809 0.77021 -0.12351 0.01594 A8 -0.00998 -0.01086 -0.78212 0.44687 -0.19767 A9 0.00006 -0.00287 -0.00807 0.34299 -0.08098 A10 0.00009 0.00113 0.00108 0.03400 -0.04251 A11 -0.00041 -0.00098 -0.00737 0.05312 0.11850 A12 -0.00027 -0.00004 -0.00128 0.00028 0.03897 A13 -0.00021 -0.00012 -0.00095 -0.00419 -0.00499 A14 -0.00009 -0.00047 -0.00124 -0.00597 -0.00570 D1 0.00088 -0.00116 -0.00209 -0.01477 0.00403 D2 0.00020 -0.00030 0.00049 0.01850 0.00543 D3 0.01059 0.00080 0.00406 -0.03789 0.01768 D4 -0.00793 -0.00038 -0.00296 0.01788 -0.00847 D5 -0.00083 0.00618 -0.00019 -0.00165 -0.00060 D6 0.00008 0.00186 -0.03174 0.01348 0.05767 D7 -0.00190 -0.00155 0.02369 0.14501 -0.20212 D8 0.00136 0.00242 0.00109 -0.00154 -0.04097 D9 -0.00016 0.00024 -0.00074 -0.00499 0.03457 D10 -0.00024 0.00112 0.00430 0.12408 -0.03560 D11 0.00002 0.00007 0.00806 -0.00759 0.00178 D12 -0.00030 -0.00062 -0.00159 -0.01379 -0.03749 D13 0.00013 0.00115 0.00106 0.03314 0.00887 B11 B12 B13 B14 B15 B11 0.39496 B12 0.00186 0.47907 B13 0.00014 0.00702 0.38769 B14 0.00030 0.00407 0.00055 0.39249 B15 -0.00031 0.00269 0.00137 0.00377 0.39262 A1 -0.00023 0.01438 -0.00041 0.00011 0.00027 A2 -0.00024 0.00522 -0.00052 0.00001 0.00081 A3 0.00063 -0.01078 -0.00155 0.00150 0.00390 A4 0.00046 -0.00367 -0.00017 -0.00002 0.00004 A5 -0.00002 -0.00083 0.00000 -0.00018 0.00037 A6 -0.00002 -0.00138 -0.00003 -0.00026 0.00045 A7 0.00081 -0.00418 0.01480 0.00274 -0.00730 A8 -0.00490 0.13664 -0.01882 0.00084 0.02007 A9 -0.00538 0.20830 -0.00479 0.00533 0.01280 A10 -0.01383 0.01868 -0.00219 0.00003 -0.00193 A11 -0.00297 0.10211 -0.02465 0.01239 -0.00667 A12 0.00485 -0.03828 0.00118 0.00131 -0.00430 A13 0.00009 0.04081 -0.00222 0.00235 -0.01758 A14 0.00219 0.04505 0.00502 -0.01832 0.00255 D1 0.00018 0.03775 -0.00078 -0.00061 0.00064 D2 -0.00034 0.02333 0.00076 -0.00031 -0.00025 D3 0.00019 -0.01444 -0.00084 -0.00001 -0.00037 D4 -0.00008 0.01017 0.00022 0.00017 0.00055 D5 0.00099 -0.00060 -0.00005 0.00000 0.00094 D6 -0.03941 0.01880 -0.00189 0.00319 -0.00060 D7 0.03630 0.07782 0.00320 -0.00320 0.00618 D8 -0.02309 0.05180 -0.00418 -0.00121 -0.00248 D9 -0.00228 -0.00157 0.00495 -0.00056 0.00145 D10 -0.00315 0.15894 0.00729 0.00091 0.00521 D11 -0.00049 -0.00982 -0.00612 0.00083 -0.00196 D12 -0.00142 0.00493 -0.00012 0.00786 0.00982 D13 -0.00141 -0.01615 -0.00038 -0.01058 -0.01227 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05904 -0.02200 0.65076 A4 -0.00139 0.00032 -0.02048 0.26442 A5 -0.00548 -0.00505 0.03437 0.09145 0.26285 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00805 0.00199 -0.02311 0.00952 0.00586 A8 -0.06717 -0.04554 0.25054 0.01956 0.00968 A9 -0.03126 -0.05062 -0.04940 0.02021 -0.00298 A10 -0.00158 -0.00235 -0.01048 -0.00300 0.00279 A11 -0.00299 0.00844 -0.00845 0.00022 -0.00308 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00895 0.00006 0.00020 A14 0.00031 0.00063 0.00518 0.00000 -0.00011 D1 -0.02544 -0.05853 -0.09672 -0.00164 0.00134 D2 0.03620 -0.03146 -0.11329 -0.00226 -0.00090 D3 0.00179 0.00218 0.00340 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01068 0.05061 0.01905 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00039 -0.00710 -0.00090 0.00389 D7 -0.01648 -0.05890 -0.02138 -0.00956 0.02107 D8 0.01563 -0.04275 -0.24344 0.00340 0.00158 D9 -0.00009 -0.00021 -0.00105 -0.00029 0.00020 D10 -0.00905 -0.04291 -0.19322 0.00439 -0.00041 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01376 0.00034 0.00013 D13 0.00230 -0.00263 -0.02252 -0.00057 0.00037 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00007 6.50006 A8 0.00427 -6.52189 7.53955 A9 0.00082 -0.09249 0.52499 0.90880 A10 -0.00113 -0.03092 -0.01239 -0.00387 0.19514 A11 -0.00318 0.02971 -0.07388 0.20329 -0.00871 A12 0.00037 -0.00587 0.00364 -0.01013 -0.00653 A13 0.00066 0.01296 -0.03980 -0.05896 -0.00042 A14 -0.00080 -0.00197 -0.04358 -0.03798 -0.00186 D1 -0.00047 -0.00710 -0.17114 -0.08588 -0.00295 D2 0.00097 0.00484 -0.04929 0.07942 0.00102 D3 -0.00877 -0.01298 0.10337 0.03530 -0.00728 D4 -0.00461 0.00643 -0.08590 -0.02005 -0.00687 D5 -0.02716 -0.00069 -0.00244 -0.00262 0.00013 D6 -0.00054 -0.12953 0.12983 -0.09411 0.06621 D7 0.00321 0.15056 0.12084 0.26699 -0.07276 D8 0.00450 0.16503 -0.21142 -0.04658 0.04864 D9 0.00010 -0.10293 0.11770 -0.03097 -0.00463 D10 0.00286 -0.01062 0.21374 0.26901 -0.03429 D11 -0.00030 -0.02251 0.02479 -0.00205 -0.02617 D12 0.00068 -0.00501 -0.07480 -0.17230 -0.00172 D13 0.00085 0.00964 0.14846 0.13027 0.00725 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01723 -0.00098 -0.00019 0.00002 0.15280 D2 -0.03771 -0.00164 0.00204 -0.00171 0.10834 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00477 -0.00079 -0.00171 -0.00199 -0.00221 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04377 -0.00785 0.01076 0.00246 -0.00018 D7 -0.24148 0.00510 -0.01554 -0.04230 -0.03654 D8 -0.21881 -0.02823 0.02873 -0.04083 0.05880 D9 -0.00209 0.01788 0.00027 0.00110 0.00015 D10 -0.06482 -0.03262 -0.00269 -0.05643 -0.02086 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10381 0.00454 -0.02033 -0.05185 -0.00411 D13 -0.00346 0.00881 0.05266 0.01509 0.00630 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13648 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00124 0.00049 -0.00232 0.00014 0.88611 D7 0.16826 -0.07206 -0.07603 -0.00521 -0.89301 D8 0.18383 -0.00936 0.00572 -0.00267 0.25369 D9 0.00002 0.00047 -0.00293 -0.00097 0.22439 D10 0.09651 0.01829 -0.01301 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00006 -0.00177 0.00250 D12 0.00149 0.00264 -0.00194 -0.00009 -0.00461 D13 0.01287 -0.00329 0.00223 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57743 D8 0.16980 0.94138 D9 -0.22223 -0.13992 0.26473 D10 0.26837 0.41949 0.00527 0.61971 D11 0.00164 -0.00025 0.00325 -0.05807 0.09907 D12 -0.01696 0.05426 -0.00227 -0.02265 -0.01557 D13 0.11650 0.12834 0.00125 0.22131 -0.01948 D12 D13 D12 0.13760 D13 -0.03316 0.15354 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.39434 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 B2 2.03584 0.00000 0.00000 0.00000 0.00000 2.03584 B3 2.69740 0.00000 0.00000 0.00000 0.00000 2.69740 B4 2.56208 0.00000 0.00000 0.00000 0.00000 2.56208 B5 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 B6 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 B7 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 B8 4.76202 0.00000 0.00000 -0.00002 -0.00002 4.76200 B9 4.03658 0.00000 -0.00001 0.00000 -0.00001 4.03658 B10 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 B11 2.02569 0.00000 0.00000 0.00000 0.00000 2.02569 B12 2.69740 0.00000 0.00000 0.00000 0.00000 2.69740 B13 2.03313 0.00000 0.00000 0.00000 0.00000 2.03313 B14 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 B15 2.03566 0.00000 0.00000 0.00001 0.00000 2.03566 A1 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A2 2.03294 0.00000 0.00000 0.00000 0.00000 2.03295 A3 2.10430 0.00000 0.00000 0.00000 0.00000 2.10430 A4 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A5 2.10520 0.00000 0.00000 0.00000 0.00000 2.10519 A6 2.05153 0.00000 0.00000 0.00000 0.00000 2.05153 A7 2.17803 0.00001 0.00000 0.00000 0.00001 2.17804 A8 1.74194 -0.00001 0.00000 0.00000 0.00000 1.74194 A9 1.74194 0.00000 0.00000 0.00000 0.00000 1.74194 A10 1.59667 0.00000 0.00000 0.00000 0.00000 1.59667 A11 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A12 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A13 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 A14 2.03297 0.00000 0.00000 0.00000 0.00000 2.03297 D1 2.42051 0.00000 0.00000 0.00000 0.00000 2.42051 D2 0.69677 0.00000 0.00000 0.00000 0.00000 0.69677 D3 -0.53242 0.00000 0.00000 -0.00001 -0.00001 -0.53243 D4 3.01038 0.00000 0.00000 0.00000 0.00001 3.01039 D5 2.79646 0.00000 0.00000 0.00000 0.00000 2.79646 D6 1.15820 0.00000 0.00000 0.00000 0.00000 1.15820 D7 1.17202 0.00000 0.00000 0.00000 0.00000 1.17202 D8 -0.96653 0.00000 0.00000 0.00000 0.00000 -0.96653 D9 1.15510 0.00000 0.00000 0.00000 0.00000 1.15510 D10 1.17202 0.00000 0.00000 0.00000 0.00000 1.17202 D11 -1.61985 0.00000 0.00000 0.00000 0.00000 -1.61985 D12 -3.19978 0.00000 0.00000 0.00000 0.00000 -3.19977 D13 0.69681 0.00000 0.00000 0.00000 0.00000 0.69681 Item Value Threshold Pt 7 Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-8.197611D-11 Optimization completed. -- Optimized point # 7 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0781 -DE/DX = -0.0003 ! ! B2 1.0773 -DE/DX = 0.0 ! ! B3 1.4274 -DE/DX = 0.0112 ! ! B4 1.3558 -DE/DX = -0.0076 ! ! B5 1.0719 -DE/DX = -0.0002 ! ! B6 1.0748 -DE/DX = 0.0002 ! ! B7 1.0759 -DE/DX = 0.0 ! ! B8 2.5199 -DE/DX = 0.0004 ! ! B9 2.1361 -DE/DX = -0.0007 ! ! B10 1.3558 -DE/DX = -0.0076 ! ! B11 1.0719 -DE/DX = -0.0002 ! ! B12 1.4274 -DE/DX = 0.0112 ! ! B13 1.0759 -DE/DX = 0.0 ! ! B14 1.0781 -DE/DX = -0.0003 ! ! B15 1.0772 -DE/DX = 0.0 ! ! A1 112.2653 -DE/DX = -0.0002 ! ! A2 116.4792 -DE/DX = -0.0002 ! ! A3 120.5674 -DE/DX = -0.0239 ! ! A4 120.7318 -DE/DX = 0.0 ! ! A5 120.6187 -DE/DX = -0.0004 ! ! A6 117.5443 -DE/DX = 0.0005 ! ! A7 124.7925 -DE/DX = -0.0014 ! ! A8 99.806 -DE/DX = -0.1022 ! ! A9 99.806 -DE/DX = -0.104 ! ! A10 91.4826 -DE/DX = -0.0021 ! ! A11 120.5679 -DE/DX = -0.0243 ! ! A12 118.898 -DE/DX = -0.0004 ! ! A13 116.9272 -DE/DX = 0.0003 ! ! A14 116.4807 -DE/DX = 0.0 ! ! D1 138.6851 -DE/DX = 0.0 ! ! D2 39.9218 -DE/DX = 0.0009 ! ! D3 -30.5058 -DE/DX = 0.0019 ! ! D4 172.4826 -DE/DX = 0.0009 ! ! D5 160.2251 -DE/DX = 0.0003 ! ! D6 66.3598 -DE/DX = -0.0002 ! ! D7 67.1519 -DE/DX = -0.0549 ! ! D8 -55.378 -DE/DX = 0.0021 ! ! D9 66.1824 -DE/DX = -0.0005 ! ! D10 67.1521 -DE/DX = -0.052 ! ! D11 -92.8104 -DE/DX = -0.0005 ! ! D12 -183.3336 -DE/DX = -0.0001 ! ! D13 39.9242 -DE/DX = 0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.40768 NET REACTION COORDINATE UP TO THIS POINT = 0.69703 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.078311( 1) 3 3 H 1 1.077792( 2) 2 112.052( 16) 4 4 C 1 1.432117( 3) 3 116.170( 17) 2 137.595( 30) 0 5 5 C 4 1.352170( 4) 1 120.584( 18) 3 40.352( 31) 0 6 6 H 5 1.071950( 5) 4 120.919( 19) 1 -29.801( 32) 0 7 7 H 5 1.074570( 6) 4 120.790( 20) 1 171.871( 33) 0 8 8 H 4 1.075648( 7) 1 117.478( 21) 5 160.335( 34) 0 9 9 H 5 2.528406( 8) 4 124.427( 22) 1 66.249( 35) 0 10 10 C 5 2.150785( 9) 4 99.533( 23) 1 67.001( 36) 0 11 11 C 10 1.352184( 10) 5 99.530( 24) 4 -55.423( 37) 0 12 12 H 10 1.071958( 11) 5 90.866( 25) 4 66.149( 38) 0 13 13 C 11 1.432099( 12) 10 120.588( 26) 5 66.999( 39) 0 14 14 H 11 1.075608( 13) 10 118.976( 27) 5 -93.046( 40) 0 15 15 H 13 1.078307( 14) 11 116.655( 28) 10 -184.021( 41) 0 16 16 H 13 1.077931( 15) 11 116.174( 29) 10 40.358( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.078311 3 1 0 0.998942 0.000000 -0.404660 4 6 0 -0.941740 0.866769 -0.642491 5 6 0 -0.955536 0.990468 -1.988921 6 1 0 -0.058245 0.868173 -2.562496 7 1 0 -1.738820 1.535258 -2.483261 8 1 0 -1.816223 1.150555 -0.084133 9 1 0 -1.578918 -0.865658 -3.588617 10 6 0 -1.604916 -0.989460 -2.521897 11 6 0 -0.657257 -1.714660 -1.885948 12 1 0 -2.561012 -0.815250 -2.069541 13 6 0 -0.593508 -1.735652 -0.455423 14 1 0 0.225875 -2.006104 -2.426384 15 1 0 0.143858 -2.386648 -0.013563 16 1 0 -1.537925 -1.783953 0.061953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078311 0.000000 3 H 1.077792 1.788041 0.000000 4 C 1.432117 2.144604 2.138714 0.000000 5 C 2.418653 3.361843 2.703866 1.352170 0.000000 6 H 2.706197 3.743340 2.554922 2.113524 1.071950 7 H 3.398102 4.250330 3.764696 2.114390 1.074570 8 H 2.151632 2.444119 3.058050 1.075648 2.096337 9 H 4.015036 5.002256 4.187160 3.476630 2.528406 10 C 3.148770 4.064024 3.498829 2.723520 2.150785 11 C 2.632270 3.486959 2.806647 2.879391 2.723470 12 H 3.392111 4.139129 4.013693 2.736366 2.417575 13 C 1.890013 2.391041 2.356048 2.632272 3.148715 14 H 3.156393 4.044548 2.951178 3.577569 3.250623 15 H 2.391019 2.628493 2.565193 3.486947 4.063942 16 H 2.356171 2.565285 3.136226 2.806779 3.498953 6 7 8 9 10 6 H 0.000000 7 H 1.809865 0.000000 8 H 3.051641 2.431009 0.000000 9 H 2.524191 2.647976 4.050042 0.000000 10 C 2.417570 2.528562 3.250694 1.074195 0.000000 11 C 2.736340 3.476855 3.577597 2.114082 1.352184 12 H 3.056266 2.524292 2.891530 1.809597 1.071958 13 C 3.392074 4.015310 3.156435 3.397768 2.418691 14 H 2.891491 4.050247 4.429538 2.430777 2.096302 15 H 4.139054 5.002523 4.044590 4.249986 3.361858 16 H 4.013846 4.187557 2.951293 3.764519 2.704069 11 12 13 14 15 11 C 0.000000 12 H 2.113510 0.000000 13 C 1.432099 2.706213 0.000000 14 H 1.075608 3.051591 2.151563 0.000000 15 H 2.144571 3.743349 1.078307 2.444023 0.000000 16 H 2.138854 2.555065 1.077931 3.058131 1.788111 16 16 H 0.000000 Interatomic angles: H2-C1-H3=112.0523 H2-C1-C4=116.6559 H3-C1-C4=116.1701 C1-C4-C5=120.5841 C4-C5-H6=120.9192 C4-C5-H7=120.7904 H6-C5-H7=114.9511 C1-C4-H8=117.4778 C5-C4-H8=118.9769 C4-C5-H9=124.4274 H6-C5-H9= 77.5311 H7-C5-H9= 84.3417 C4-C5-C10= 99.5332 H6-C5-C10= 90.866 H7-C5-C10= 97.6214 H9-C5-C10= 24.9037 C5-C10-C11= 99.5301 C5-C10-H12= 90.8661 C11-C10-H12=120.9158 C10-C11-C13=120.5875 C10-C11-H14=118.9755 C13-C11-H14=117.4758 C11-C13-H15=116.6546 C11-C13-H16=116.174 H15-C13-H16=112.0484 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911951 1.216610 -0.247704 2 1 0 -1.300290 2.121948 0.190830 3 1 0 -0.844370 1.283652 -1.321283 4 6 0 -1.412650 -0.017945 0.277780 5 6 0 -1.041665 -1.198483 -0.267256 6 1 0 -0.791612 -1.270686 -1.307129 7 1 0 -1.308800 -2.128363 0.200358 8 1 0 -1.809132 -0.007291 1.277634 9 1 0 1.308693 -2.128088 -0.200278 10 6 0 1.041651 -1.198559 0.267224 11 6 0 1.412638 -0.017986 -0.277769 12 1 0 0.791593 -1.270742 1.307106 13 6 0 0.911981 1.216574 0.247695 14 1 0 1.809108 -0.007317 -1.277585 15 1 0 1.300340 2.121879 -0.190879 16 1 0 0.844443 1.283736 1.321409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854578 4.0269605 2.4669710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7237592907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.628060778 A.U. after 13 cycles Convg = 0.4674D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004689437 -0.028511941 -0.004805394 2 1 0.000118238 -0.000105163 -0.000244057 3 1 0.000020497 0.000349890 0.000340946 4 6 -0.003397971 0.002098361 -0.005099608 5 6 0.007520814 0.026051849 0.010042361 6 1 -0.000487071 -0.001049024 0.000113083 7 1 0.000020461 0.000768706 0.000149591 8 1 -0.000087639 0.000363233 -0.000039486 9 1 -0.000132505 -0.000629737 -0.000665922 10 6 -0.005788569 -0.027624038 -0.006180987 11 6 -0.001864779 0.002530954 -0.005678570 12 1 0.000714622 0.000852792 0.000344272 13 6 0.008112563 0.025405307 0.012101609 14 1 -0.000049060 -0.000227839 -0.000312013 15 1 -0.000212023 0.000187910 0.000046089 16 1 0.000201860 -0.000461262 -0.000111913 ------------------------------------------------------------------- Cartesian Forces: Max 0.028511941 RMS 0.008509607 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000244( 1) 3 H 1 -0.000109( 2) 2 -0.000241( 16) 4 C 1 0.012003( 3) 3 -0.000226( 17) 2 0.000199( 30) 0 5 C 4 -0.007527( 4) 1 -0.025577( 18) 3 0.000866( 31) 0 6 H 5 -0.000349( 5) 4 -0.000058( 19) 1 0.001926( 32) 0 7 H 5 0.000306( 6) 4 -0.000557( 20) 1 0.001164( 33) 0 8 H 4 0.000147( 7) 1 0.000521( 21) 5 0.000419( 34) 0 9 H 5 0.000916( 8) 4 0.000514( 22) 1 -0.000315( 35) 0 10 C 5 -0.000999( 9) 4 -0.112706( 23) 1 -0.059960( 36) 0 11 C 10 -0.007534( 10) 5 -0.112507( 24) 4 0.001832( 37) 0 12 H 10 -0.000354( 11) 5 -0.002190( 25) 4 -0.000509( 38) 0 13 C 11 0.012015( 12) 10 -0.026000( 26) 5 -0.056643( 39) 0 14 H 11 0.000178( 13) 10 -0.000338( 27) 5 -0.000540( 40) 0 15 H 13 -0.000240( 14) 11 0.000322( 28) 10 -0.000005( 41) 0 16 H 13 -0.000210( 15) 11 -0.000008( 29) 10 0.000861( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.112706191 RMS 0.028416672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 8 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39246 B2 0.00319 0.39489 B3 0.00418 0.00336 0.47972 B4 0.00133 0.00242 0.09430 0.51121 B5 0.00039 0.00024 0.00150 0.00641 0.39489 B6 -0.00008 0.00015 0.00094 0.00305 0.00326 B7 0.00064 0.00001 0.00707 0.00490 0.00014 B8 -0.00152 0.00120 0.00606 -0.00708 0.00291 B9 0.00232 0.00003 -0.00948 0.03415 -0.00232 B10 -0.00094 0.00262 0.02711 -0.08450 0.00172 B11 0.00033 -0.00025 0.00094 0.00083 -0.00052 B12 -0.00153 -0.00064 -0.07236 0.02711 0.00088 B13 -0.00066 0.00077 0.00079 -0.00180 0.00093 B14 0.00032 0.00086 -0.00155 -0.00066 0.00038 B15 0.00153 -0.00099 -0.00152 0.00424 -0.00110 A1 0.00259 0.02124 -0.02941 -0.02212 -0.00110 A2 -0.01795 0.02006 0.01307 -0.01411 0.00164 A3 0.01081 -0.00354 0.13957 0.08148 -0.00677 A4 -0.00062 0.00214 -0.00632 0.04424 0.00184 A5 0.00164 0.00010 0.00723 0.04090 -0.01817 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00125 0.00078 -0.00725 -0.02383 -0.01409 A8 0.00463 0.00889 0.20231 -0.00985 0.01511 A9 0.00336 0.01001 0.14555 -0.19887 -0.00276 A10 0.00007 0.00020 0.01615 -0.02031 -0.00039 A11 0.00169 0.00199 -0.00909 -0.08511 0.00089 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00060 0.00005 0.01185 -0.00018 0.00012 A14 -0.00035 0.00065 0.00305 -0.00338 0.00005 D1 0.00805 -0.00027 0.02348 -0.03530 -0.00090 D2 -0.00262 -0.00249 -0.01158 -0.02859 -0.00307 D3 0.00025 0.00111 -0.01575 0.02661 0.01199 D4 -0.00038 0.00164 0.01154 -0.01675 -0.00935 D5 -0.00038 0.00044 -0.00231 0.00988 0.00189 D6 0.00066 -0.00023 0.00338 -0.00532 -0.00163 D7 0.00105 0.00083 0.14959 -0.03836 -0.00408 D8 -0.00321 -0.00019 0.04178 -0.03922 -0.00578 D9 0.00010 -0.00016 -0.00014 -0.00179 0.00043 D10 0.00018 0.00606 0.09151 -0.13572 -0.00244 D11 0.00009 -0.00095 0.00095 0.00037 -0.00099 D12 -0.00040 0.00003 0.03668 0.00381 0.00012 D13 0.00004 -0.00002 -0.01313 0.00183 -0.00033 B6 B7 B8 B9 B10 B6 0.39255 B7 0.00075 0.38810 B8 -0.00091 -0.00269 0.14902 B9 0.00224 0.00256 -0.05692 0.18538 B10 -0.00137 -0.00169 -0.01399 0.04391 0.51298 B11 0.00088 0.00069 0.00208 -0.00014 0.00613 B12 0.00009 0.00058 0.00618 -0.00925 0.09397 B13 -0.00052 -0.00090 -0.00267 0.00302 0.00433 B14 -0.00022 -0.00050 -0.00169 0.00263 0.00146 B15 0.00070 0.00166 0.00563 -0.00403 0.00417 A1 -0.00131 0.00164 -0.00111 -0.00253 -0.00111 A2 -0.00197 0.00685 -0.00108 -0.00522 -0.00298 A3 0.00691 -0.02457 -0.00407 0.04558 -0.08365 A4 -0.01821 0.00529 -0.00113 -0.00494 0.00237 A5 0.00243 -0.00205 -0.00130 -0.00443 -0.00091 A6 0.00132 0.00121 0.00044 -0.00078 0.00023 A7 0.00691 0.00809 0.77021 -0.12351 0.01594 A8 -0.00998 -0.01086 -0.78212 0.44687 -0.19767 A9 0.00006 -0.00287 -0.00807 0.34299 -0.08098 A10 0.00009 0.00113 0.00108 0.03400 -0.04251 A11 -0.00041 -0.00098 -0.00737 0.05312 0.11850 A12 -0.00027 -0.00004 -0.00128 0.00028 0.03897 A13 -0.00021 -0.00012 -0.00095 -0.00419 -0.00499 A14 -0.00009 -0.00047 -0.00124 -0.00597 -0.00570 D1 0.00088 -0.00116 -0.00209 -0.01477 0.00403 D2 0.00020 -0.00030 0.00049 0.01850 0.00543 D3 0.01059 0.00080 0.00406 -0.03789 0.01768 D4 -0.00793 -0.00038 -0.00296 0.01788 -0.00847 D5 -0.00083 0.00618 -0.00019 -0.00165 -0.00060 D6 0.00008 0.00186 -0.03174 0.01348 0.05767 D7 -0.00190 -0.00155 0.02369 0.14501 -0.20212 D8 0.00136 0.00242 0.00109 -0.00154 -0.04097 D9 -0.00016 0.00024 -0.00074 -0.00499 0.03457 D10 -0.00024 0.00112 0.00430 0.12408 -0.03560 D11 0.00002 0.00007 0.00806 -0.00759 0.00178 D12 -0.00030 -0.00062 -0.00159 -0.01379 -0.03749 D13 0.00013 0.00115 0.00106 0.03314 0.00887 B11 B12 B13 B14 B15 B11 0.39496 B12 0.00186 0.47907 B13 0.00014 0.00702 0.38769 B14 0.00030 0.00407 0.00055 0.39249 B15 -0.00031 0.00269 0.00137 0.00377 0.39262 A1 -0.00023 0.01438 -0.00041 0.00011 0.00027 A2 -0.00024 0.00522 -0.00052 0.00001 0.00081 A3 0.00063 -0.01078 -0.00155 0.00150 0.00390 A4 0.00046 -0.00367 -0.00017 -0.00002 0.00004 A5 -0.00002 -0.00083 0.00000 -0.00018 0.00037 A6 -0.00002 -0.00138 -0.00003 -0.00026 0.00045 A7 0.00081 -0.00418 0.01480 0.00274 -0.00730 A8 -0.00490 0.13664 -0.01882 0.00084 0.02007 A9 -0.00538 0.20830 -0.00479 0.00533 0.01280 A10 -0.01383 0.01868 -0.00219 0.00003 -0.00193 A11 -0.00297 0.10211 -0.02465 0.01239 -0.00667 A12 0.00485 -0.03828 0.00118 0.00131 -0.00430 A13 0.00009 0.04081 -0.00222 0.00235 -0.01758 A14 0.00219 0.04505 0.00502 -0.01832 0.00255 D1 0.00018 0.03775 -0.00078 -0.00061 0.00064 D2 -0.00034 0.02333 0.00076 -0.00031 -0.00025 D3 0.00019 -0.01444 -0.00084 -0.00001 -0.00037 D4 -0.00008 0.01017 0.00022 0.00017 0.00055 D5 0.00099 -0.00060 -0.00005 0.00000 0.00094 D6 -0.03941 0.01880 -0.00189 0.00319 -0.00060 D7 0.03630 0.07782 0.00320 -0.00320 0.00618 D8 -0.02309 0.05180 -0.00418 -0.00121 -0.00248 D9 -0.00228 -0.00157 0.00495 -0.00056 0.00145 D10 -0.00315 0.15894 0.00729 0.00091 0.00521 D11 -0.00049 -0.00982 -0.00612 0.00083 -0.00196 D12 -0.00142 0.00493 -0.00012 0.00786 0.00982 D13 -0.00141 -0.01615 -0.00038 -0.01058 -0.01227 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05904 -0.02200 0.65076 A4 -0.00139 0.00032 -0.02048 0.26442 A5 -0.00548 -0.00505 0.03437 0.09145 0.26285 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00805 0.00199 -0.02311 0.00952 0.00586 A8 -0.06717 -0.04554 0.25054 0.01956 0.00968 A9 -0.03126 -0.05062 -0.04940 0.02021 -0.00298 A10 -0.00158 -0.00235 -0.01048 -0.00300 0.00279 A11 -0.00299 0.00844 -0.00845 0.00022 -0.00308 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00895 0.00006 0.00020 A14 0.00031 0.00063 0.00518 0.00000 -0.00011 D1 -0.02544 -0.05853 -0.09672 -0.00164 0.00134 D2 0.03620 -0.03146 -0.11329 -0.00226 -0.00090 D3 0.00179 0.00218 0.00340 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01068 0.05061 0.01905 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00039 -0.00710 -0.00090 0.00389 D7 -0.01648 -0.05890 -0.02138 -0.00956 0.02107 D8 0.01563 -0.04275 -0.24344 0.00340 0.00158 D9 -0.00009 -0.00021 -0.00105 -0.00029 0.00020 D10 -0.00905 -0.04291 -0.19322 0.00439 -0.00041 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01376 0.00034 0.00013 D13 0.00230 -0.00263 -0.02252 -0.00057 0.00037 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00007 6.50006 A8 0.00427 -6.52189 7.53955 A9 0.00082 -0.09249 0.52499 0.90880 A10 -0.00113 -0.03092 -0.01239 -0.00387 0.19514 A11 -0.00318 0.02971 -0.07388 0.20329 -0.00871 A12 0.00037 -0.00587 0.00364 -0.01013 -0.00653 A13 0.00066 0.01296 -0.03980 -0.05896 -0.00042 A14 -0.00080 -0.00197 -0.04358 -0.03798 -0.00186 D1 -0.00047 -0.00710 -0.17114 -0.08588 -0.00295 D2 0.00097 0.00484 -0.04929 0.07942 0.00102 D3 -0.00877 -0.01298 0.10337 0.03530 -0.00728 D4 -0.00461 0.00643 -0.08590 -0.02005 -0.00687 D5 -0.02716 -0.00069 -0.00244 -0.00262 0.00013 D6 -0.00054 -0.12953 0.12983 -0.09411 0.06621 D7 0.00321 0.15056 0.12084 0.26699 -0.07276 D8 0.00450 0.16503 -0.21142 -0.04658 0.04864 D9 0.00010 -0.10293 0.11770 -0.03097 -0.00463 D10 0.00286 -0.01062 0.21374 0.26901 -0.03429 D11 -0.00030 -0.02251 0.02479 -0.00205 -0.02617 D12 0.00068 -0.00501 -0.07480 -0.17230 -0.00172 D13 0.00085 0.00964 0.14846 0.13027 0.00725 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01723 -0.00098 -0.00019 0.00002 0.15280 D2 -0.03771 -0.00164 0.00204 -0.00171 0.10834 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00477 -0.00079 -0.00171 -0.00199 -0.00221 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04377 -0.00785 0.01076 0.00246 -0.00018 D7 -0.24148 0.00510 -0.01554 -0.04230 -0.03654 D8 -0.21881 -0.02823 0.02873 -0.04083 0.05880 D9 -0.00209 0.01788 0.00027 0.00110 0.00015 D10 -0.06482 -0.03262 -0.00269 -0.05643 -0.02086 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10381 0.00454 -0.02033 -0.05185 -0.00411 D13 -0.00346 0.00881 0.05266 0.01509 0.00630 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13648 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00124 0.00049 -0.00232 0.00014 0.88611 D7 0.16826 -0.07206 -0.07603 -0.00521 -0.89301 D8 0.18383 -0.00936 0.00572 -0.00267 0.25369 D9 0.00002 0.00047 -0.00293 -0.00097 0.22439 D10 0.09651 0.01829 -0.01301 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00006 -0.00177 0.00250 D12 0.00149 0.00264 -0.00194 -0.00009 -0.00461 D13 0.01287 -0.00329 0.00223 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57743 D8 0.16980 0.94138 D9 -0.22223 -0.13992 0.26473 D10 0.26837 0.41949 0.00527 0.61971 D11 0.00164 -0.00025 0.00325 -0.05807 0.09907 D12 -0.01696 0.05426 -0.00227 -0.02265 -0.01557 D13 0.11650 0.12834 0.00125 0.22131 -0.01948 D12 D13 D12 0.13760 D13 -0.03316 0.15354 ANGLE THETA= 144.67616 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03771 0.00010 0.00000 0.00012 0.00012 2.03784 B2 2.03673 -0.00005 0.00000 -0.00007 -0.00007 2.03666 B3 2.70631 -0.00004 0.00000 -0.00010 -0.00010 2.70621 B4 2.55523 0.00027 0.00000 0.00023 0.00023 2.55546 B5 2.02569 -0.00016 0.00000 -0.00023 -0.00023 2.02546 B6 2.03064 0.00012 0.00000 0.00016 0.00016 2.03081 B7 2.03268 0.00016 0.00000 0.00021 0.00021 2.03289 B8 4.77800 0.00044 0.00000 0.00077 0.00077 4.77877 B9 4.06439 0.00004 0.00000 0.00006 0.00006 4.06445 B10 2.55526 0.00017 0.00000 0.00020 0.00020 2.55546 B11 2.02571 -0.00018 0.00000 -0.00024 -0.00024 2.02547 B12 2.70628 -0.00006 0.00000 -0.00008 -0.00008 2.70619 B13 2.03261 0.00021 0.00000 0.00028 0.00028 2.03289 B14 2.03770 0.00010 0.00000 0.00013 0.00013 2.03784 B15 2.03699 -0.00022 0.00000 -0.00032 -0.00032 2.03668 A1 1.95568 -0.00008 0.00000 -0.00005 -0.00005 1.95564 A2 2.02755 -0.00004 0.00000 0.00003 0.00003 2.02758 A3 2.10459 0.00004 0.00000 0.00002 0.00002 2.10461 A4 2.11044 -0.00013 0.00000 -0.00016 -0.00016 2.11027 A5 2.10819 -0.00010 0.00000 -0.00013 -0.00013 2.10806 A6 2.05037 0.00002 0.00000 0.00006 0.00006 2.05043 A7 2.17167 0.00037 0.00000 0.00003 0.00003 2.17170 A8 1.73718 -0.00028 0.00000 -0.00007 -0.00007 1.73711 A9 1.73713 -0.00006 0.00000 -0.00005 -0.00005 1.73708 A10 1.58591 0.00006 0.00000 0.00009 0.00009 1.58600 A11 2.10465 -0.00001 0.00000 0.00000 0.00000 2.10465 A12 2.07651 0.00000 0.00000 -0.00002 -0.00002 2.07649 A13 2.03601 -0.00004 0.00000 -0.00004 -0.00004 2.03597 A14 2.02762 -0.00002 0.00000 0.00001 0.00001 2.02763 D1 2.40149 0.00013 0.00000 0.00032 0.00032 2.40180 D2 0.70428 -0.00012 0.00000 -0.00025 -0.00025 0.70403 D3 -0.52013 0.00001 0.00000 0.00006 0.00006 -0.52007 D4 2.99972 0.00010 0.00000 0.00018 0.00018 2.99990 D5 2.79837 0.00005 0.00000 0.00011 0.00011 2.79848 D6 1.15627 -0.00003 0.00000 0.00002 0.00002 1.15629 D7 1.16940 -0.00004 0.00000 0.00006 0.00006 1.16945 D8 -0.96732 -0.00007 0.00000 -0.00001 -0.00001 -0.96733 D9 1.15451 0.00001 0.00000 -0.00002 -0.00002 1.15450 D10 1.16936 0.00001 0.00000 0.00008 0.00008 1.16944 D11 -1.62395 -0.00002 0.00000 -0.00006 -0.00006 -1.62401 D12 -3.21178 0.00006 0.00000 0.00009 0.00009 -3.21168 D13 0.70438 -0.00016 0.00000 -0.00027 -0.00027 0.70411 Item Value Threshold Pt 8 Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in energy=-2.463171D-07 Optimization completed. -- Optimized point # 8 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0784 -DE/DX = -0.0002 ! ! B2 1.0778 -DE/DX = -0.0001 ! ! B3 1.4321 -DE/DX = 0.012 ! ! B4 1.3523 -DE/DX = -0.0075 ! ! B5 1.0718 -DE/DX = -0.0003 ! ! B6 1.0747 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.5288 -DE/DX = 0.0009 ! ! B9 2.1508 -DE/DX = -0.001 ! ! B10 1.3523 -DE/DX = -0.0075 ! ! B11 1.0718 -DE/DX = -0.0004 ! ! B12 1.4321 -DE/DX = 0.012 ! ! B13 1.0758 -DE/DX = 0.0002 ! ! B14 1.0784 -DE/DX = -0.0002 ! ! B15 1.0778 -DE/DX = -0.0002 ! ! A1 112.0497 -DE/DX = -0.0002 ! ! A2 116.1718 -DE/DX = -0.0002 ! ! A3 120.5852 -DE/DX = -0.0256 ! ! A4 120.9098 -DE/DX = -0.0001 ! ! A5 120.7832 -DE/DX = -0.0006 ! ! A6 117.481 -DE/DX = 0.0005 ! ! A7 124.4291 -DE/DX = 0.0005 ! ! A8 99.529 -DE/DX = -0.1127 ! ! A9 99.5274 -DE/DX = -0.1125 ! ! A10 90.8711 -DE/DX = -0.0022 ! ! A11 120.5874 -DE/DX = -0.026 ! ! A12 118.9741 -DE/DX = -0.0003 ! ! A13 116.6523 -DE/DX = 0.0003 ! ! A14 116.1748 -DE/DX = 0.0 ! ! D1 137.6132 -DE/DX = 0.0002 ! ! D2 40.3381 -DE/DX = 0.0009 ! ! D3 -29.7976 -DE/DX = 0.0019 ! ! D4 171.8815 -DE/DX = 0.0012 ! ! D5 160.3411 -DE/DX = 0.0004 ! ! D6 66.2507 -DE/DX = -0.0003 ! ! D7 67.0046 -DE/DX = -0.06 ! ! D8 -55.4239 -DE/DX = 0.0018 ! ! D9 66.1477 -DE/DX = -0.0005 ! ! D10 67.0037 -DE/DX = -0.0566 ! ! D11 -93.0488 -DE/DX = -0.0005 ! ! D12 -184.016 -DE/DX = 0.0 ! ! D13 40.3423 -DE/DX = 0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.12089 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.078931( 1) 3 3 H 1 1.078039( 2) 2 111.826( 16) 4 4 C 1 1.436591( 3) 3 115.869( 17) 2 136.581( 30) 0 5 5 C 4 1.349075( 4) 1 120.605( 18) 3 40.724( 31) 0 6 6 H 5 1.071166( 5) 4 121.065( 19) 1 -29.080( 32) 0 7 7 H 5 1.074880( 6) 4 120.929( 20) 1 171.300( 33) 0 8 8 H 4 1.076151( 7) 1 117.426( 21) 5 160.470( 34) 0 9 9 H 5 2.539052( 8) 4 124.086( 22) 1 66.145( 35) 0 10 10 C 5 2.165611( 9) 4 99.240( 23) 1 66.866( 36) 0 11 11 C 10 1.349003( 10) 5 99.244( 24) 4 -55.475( 37) 0 12 12 H 10 1.071121( 11) 5 90.273( 25) 4 66.113( 38) 0 13 13 C 11 1.436606( 12) 10 120.603( 26) 5 66.869( 39) 0 14 14 H 11 1.076291( 13) 10 119.049( 27) 5 -93.291( 40) 0 15 15 H 13 1.078954( 14) 11 116.369( 28) 10 -184.686( 41) 0 16 16 H 13 1.077577( 15) 11 115.870( 29) 10 40.725( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.078931 3 1 0 1.000760 0.000000 -0.400807 4 6 0 -0.930947 0.888473 -0.638551 5 6 0 -0.938264 1.026921 -1.980483 6 1 0 -0.044982 0.888868 -2.555275 7 1 0 -1.716854 1.579146 -2.474659 8 1 0 -1.802878 1.178778 -0.078586 9 1 0 -1.581072 -0.821443 -3.598238 10 6 0 -1.611326 -0.956451 -2.531024 11 6 0 -0.671202 -1.687873 -1.897778 12 1 0 -2.562272 -0.765465 -2.076573 13 6 0 -0.607555 -1.712591 -0.462796 14 1 0 0.210200 -1.986806 -2.438307 15 1 0 0.119570 -2.379912 -0.026777 16 1 0 -1.554526 -1.761611 0.049079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078931 0.000000 3 H 1.078039 1.786378 0.000000 4 C 1.436591 2.146111 2.139486 0.000000 5 C 2.420169 3.360791 2.703656 1.349075 0.000000 6 H 2.705835 3.741599 2.554486 2.111579 1.071166 7 H 3.400769 4.250799 3.765633 2.113285 1.074880 8 H 2.155473 2.445349 3.058387 1.076151 2.094715 9 H 4.015206 5.005045 4.190966 3.479400 2.539052 10 C 3.149167 4.067302 3.503658 2.729124 2.165611 11 C 2.626973 3.487152 2.808077 2.879354 2.729151 12 H 3.385754 4.136228 4.011150 2.732149 2.420595 13 C 1.875172 2.383068 2.350210 2.626977 3.149232 14 H 3.152289 4.045064 2.953606 3.578906 3.257471 15 H 2.383064 2.626950 2.565225 3.487147 4.067246 16 H 2.349944 2.565233 3.136106 2.807959 3.503543 6 7 8 9 10 6 H 0.000000 7 H 1.810563 0.000000 8 H 3.050940 2.430815 0.000000 9 H 2.524383 2.653996 4.054384 0.000000 10 C 2.420583 2.538418 3.257353 1.076146 0.000000 11 C 2.732041 3.478447 3.578804 2.114268 1.349003 12 H 3.050036 2.523966 2.889413 1.811450 1.071121 13 C 3.385638 4.014184 3.152210 3.401894 2.420097 14 H 2.889342 4.053501 4.431894 2.431495 2.094799 15 H 4.135856 5.003871 4.045091 4.251629 3.360579 16 H 4.010789 4.190020 2.953619 3.766636 2.703413 11 12 13 14 15 11 C 0.000000 12 H 2.111622 0.000000 13 C 1.436606 2.705964 0.000000 14 H 1.076291 3.051086 2.155589 0.000000 15 H 2.145899 3.741708 1.078954 2.445041 0.000000 16 H 2.139147 2.554654 1.077577 3.058114 1.786238 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.8262 H2-C1-C4=116.3907 H3-C1-C4=115.8689 C1-C4-C5=120.6052 C4-C5-H6=121.0653 C4-C5-H7=120.9285 H6-C5-H7=115.0602 C1-C4-H8=117.4259 C5-C4-H8=119.0457 C4-C5-H9=124.0863 H6-C5-H9= 77.021 H7-C5-H9= 84.1277 C4-C5-C10= 99.2401 H6-C5-C10= 90.2711 H7-C5-C10= 97.384 H9-C5-C10= 24.8551 C5-C10-C11= 99.244 C5-C10-H12= 90.2731 C11-C10-H12=121.0795 C10-C11-C13=120.6033 C10-C11-H14=119.0487 C13-C11-H14=117.425 C11-C13-H15=116.3693 C11-C13-H16=115.8703 H15-C13-H16=111.8474 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905176 1.217247 0.246670 2 1 0 1.300706 2.121181 -0.189854 3 1 0 0.845748 1.283669 1.321018 4 6 0 1.412648 -0.020207 -0.277711 5 6 0 1.048303 -1.198584 0.268807 6 1 0 0.787822 -1.270112 1.305354 7 1 0 1.310569 -2.129595 -0.200023 8 1 0 1.810585 -0.008781 -1.277519 9 1 0 -1.313033 -2.129287 0.200485 10 6 0 -1.049498 -1.197440 -0.268875 11 6 0 -1.412640 -0.018777 0.277650 12 1 0 -0.789144 -1.269472 -1.305373 13 6 0 -0.903915 1.218173 -0.246745 14 1 0 -1.810617 -0.006924 1.277589 15 1 0 -1.298610 2.122305 0.190179 16 1 0 -0.844472 1.284537 -1.320633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838737 4.0253433 2.4657676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7046669889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.629820538 A.U. after 13 cycles Convg = 0.4350D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005455580 -0.029856205 -0.005025076 2 1 0.000086797 -0.000156551 -0.000509254 3 1 0.000078093 0.000274698 0.000284972 4 6 -0.003808860 0.002244777 -0.004877768 5 6 0.007603990 0.027578524 0.010729968 6 1 -0.000178057 -0.001087535 -0.000145800 7 1 0.000322095 0.000795143 0.000318603 8 1 0.000244979 0.000296793 -0.000204810 9 1 -0.000258083 -0.000996678 0.000778528 10 6 -0.006100649 -0.028802340 -0.008572081 11 6 -0.001257610 0.002462990 -0.005956691 12 1 0.000320095 0.000938431 0.000511686 13 6 0.009494463 0.026452488 0.012567903 14 1 -0.000481820 -0.000130095 -0.000049108 15 1 -0.000387423 0.000411960 -0.000019763 16 1 -0.000222431 -0.000426400 0.000168691 ------------------------------------------------------------------- Cartesian Forces: Max 0.029856205 RMS 0.008968660 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000509( 1) 3 H 1 -0.000033( 2) 2 -0.000177( 16) 4 C 1 0.012630( 3) 3 -0.000160( 17) 2 0.000296( 30) 0 5 C 4 -0.007534( 4) 1 -0.026902( 18) 3 0.000833( 31) 0 6 H 5 0.000070( 5) 4 -0.000004( 19) 1 0.001924( 32) 0 7 H 5 0.000029( 6) 4 -0.000596( 20) 1 0.001509( 33) 0 8 H 4 -0.000225( 7) 1 0.000503( 21) 5 0.000505( 34) 0 9 H 5 0.000295( 8) 4 -0.006028( 22) 1 -0.000098( 35) 0 10 C 5 -0.000912( 9) 4 -0.113036( 23) 1 -0.064312( 36) 0 11 C 10 -0.007470( 10) 5 -0.119175( 24) 4 0.001640( 37) 0 12 H 10 0.000100( 11) 5 -0.002205( 25) 4 -0.000443( 38) 0 13 C 11 0.012641( 12) 10 -0.027275( 26) 5 -0.060369( 39) 0 14 H 11 -0.000334( 13) 10 -0.000294( 27) 5 -0.000614( 40) 0 15 H 13 -0.000524( 14) 11 0.000429( 28) 10 0.000069( 41) 0 16 H 13 0.000295( 15) 11 0.000084( 29) 10 0.000758( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.119175342 RMS 0.029566143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 9 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39246 B2 0.00319 0.39489 B3 0.00418 0.00336 0.47972 B4 0.00133 0.00242 0.09430 0.51121 B5 0.00039 0.00024 0.00150 0.00641 0.39489 B6 -0.00008 0.00015 0.00094 0.00305 0.00326 B7 0.00064 0.00001 0.00707 0.00490 0.00014 B8 -0.00152 0.00120 0.00606 -0.00708 0.00291 B9 0.00232 0.00003 -0.00948 0.03415 -0.00232 B10 -0.00094 0.00262 0.02711 -0.08450 0.00172 B11 0.00033 -0.00025 0.00094 0.00083 -0.00052 B12 -0.00153 -0.00064 -0.07236 0.02711 0.00088 B13 -0.00066 0.00077 0.00079 -0.00180 0.00093 B14 0.00032 0.00086 -0.00155 -0.00066 0.00038 B15 0.00153 -0.00099 -0.00152 0.00424 -0.00110 A1 0.00259 0.02124 -0.02941 -0.02212 -0.00110 A2 -0.01795 0.02006 0.01307 -0.01411 0.00164 A3 0.01081 -0.00354 0.13957 0.08148 -0.00677 A4 -0.00062 0.00214 -0.00632 0.04424 0.00184 A5 0.00164 0.00010 0.00723 0.04090 -0.01817 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00125 0.00078 -0.00725 -0.02383 -0.01409 A8 0.00463 0.00889 0.20231 -0.00985 0.01511 A9 0.00336 0.01001 0.14555 -0.19887 -0.00276 A10 0.00007 0.00020 0.01615 -0.02031 -0.00039 A11 0.00169 0.00199 -0.00909 -0.08511 0.00089 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00060 0.00005 0.01185 -0.00018 0.00012 A14 -0.00035 0.00065 0.00305 -0.00338 0.00005 D1 0.00805 -0.00027 0.02348 -0.03530 -0.00090 D2 -0.00262 -0.00249 -0.01158 -0.02859 -0.00307 D3 0.00025 0.00111 -0.01575 0.02661 0.01199 D4 -0.00038 0.00164 0.01154 -0.01675 -0.00935 D5 -0.00038 0.00044 -0.00231 0.00988 0.00189 D6 0.00066 -0.00023 0.00338 -0.00532 -0.00163 D7 0.00105 0.00083 0.14959 -0.03836 -0.00408 D8 -0.00321 -0.00019 0.04178 -0.03922 -0.00578 D9 0.00010 -0.00016 -0.00014 -0.00179 0.00043 D10 0.00018 0.00606 0.09151 -0.13572 -0.00244 D11 0.00009 -0.00095 0.00095 0.00037 -0.00099 D12 -0.00040 0.00003 0.03668 0.00381 0.00012 D13 0.00004 -0.00002 -0.01313 0.00183 -0.00033 B6 B7 B8 B9 B10 B6 0.39255 B7 0.00075 0.38810 B8 -0.00091 -0.00269 0.14902 B9 0.00224 0.00256 -0.05692 0.18538 B10 -0.00137 -0.00169 -0.01399 0.04391 0.51298 B11 0.00088 0.00069 0.00208 -0.00014 0.00613 B12 0.00009 0.00058 0.00618 -0.00925 0.09397 B13 -0.00052 -0.00090 -0.00267 0.00302 0.00433 B14 -0.00022 -0.00050 -0.00169 0.00263 0.00146 B15 0.00070 0.00166 0.00563 -0.00403 0.00417 A1 -0.00131 0.00164 -0.00111 -0.00253 -0.00111 A2 -0.00197 0.00685 -0.00108 -0.00522 -0.00298 A3 0.00691 -0.02457 -0.00407 0.04558 -0.08365 A4 -0.01821 0.00529 -0.00113 -0.00494 0.00237 A5 0.00243 -0.00205 -0.00130 -0.00443 -0.00091 A6 0.00132 0.00121 0.00044 -0.00078 0.00023 A7 0.00691 0.00809 0.77021 -0.12351 0.01594 A8 -0.00998 -0.01086 -0.78212 0.44687 -0.19767 A9 0.00006 -0.00287 -0.00807 0.34299 -0.08098 A10 0.00009 0.00113 0.00108 0.03400 -0.04251 A11 -0.00041 -0.00098 -0.00737 0.05312 0.11850 A12 -0.00027 -0.00004 -0.00128 0.00028 0.03897 A13 -0.00021 -0.00012 -0.00095 -0.00419 -0.00499 A14 -0.00009 -0.00047 -0.00124 -0.00597 -0.00570 D1 0.00088 -0.00116 -0.00209 -0.01477 0.00403 D2 0.00020 -0.00030 0.00049 0.01850 0.00543 D3 0.01059 0.00080 0.00406 -0.03789 0.01768 D4 -0.00793 -0.00038 -0.00296 0.01788 -0.00847 D5 -0.00083 0.00618 -0.00019 -0.00165 -0.00060 D6 0.00008 0.00186 -0.03174 0.01348 0.05767 D7 -0.00190 -0.00155 0.02369 0.14501 -0.20212 D8 0.00136 0.00242 0.00109 -0.00154 -0.04097 D9 -0.00016 0.00024 -0.00074 -0.00499 0.03457 D10 -0.00024 0.00112 0.00430 0.12408 -0.03560 D11 0.00002 0.00007 0.00806 -0.00759 0.00178 D12 -0.00030 -0.00062 -0.00159 -0.01379 -0.03749 D13 0.00013 0.00115 0.00106 0.03314 0.00887 B11 B12 B13 B14 B15 B11 0.39496 B12 0.00186 0.47907 B13 0.00014 0.00702 0.38769 B14 0.00030 0.00407 0.00055 0.39249 B15 -0.00031 0.00269 0.00137 0.00377 0.39262 A1 -0.00023 0.01438 -0.00041 0.00011 0.00027 A2 -0.00024 0.00522 -0.00052 0.00001 0.00081 A3 0.00063 -0.01078 -0.00155 0.00150 0.00390 A4 0.00046 -0.00367 -0.00017 -0.00002 0.00004 A5 -0.00002 -0.00083 0.00000 -0.00018 0.00037 A6 -0.00002 -0.00138 -0.00003 -0.00026 0.00045 A7 0.00081 -0.00418 0.01480 0.00274 -0.00730 A8 -0.00490 0.13664 -0.01882 0.00084 0.02007 A9 -0.00538 0.20830 -0.00479 0.00533 0.01280 A10 -0.01383 0.01868 -0.00219 0.00003 -0.00193 A11 -0.00297 0.10211 -0.02465 0.01239 -0.00667 A12 0.00485 -0.03828 0.00118 0.00131 -0.00430 A13 0.00009 0.04081 -0.00222 0.00235 -0.01758 A14 0.00219 0.04505 0.00502 -0.01832 0.00255 D1 0.00018 0.03775 -0.00078 -0.00061 0.00064 D2 -0.00034 0.02333 0.00076 -0.00031 -0.00025 D3 0.00019 -0.01444 -0.00084 -0.00001 -0.00037 D4 -0.00008 0.01017 0.00022 0.00017 0.00055 D5 0.00099 -0.00060 -0.00005 0.00000 0.00094 D6 -0.03941 0.01880 -0.00189 0.00319 -0.00060 D7 0.03630 0.07782 0.00320 -0.00320 0.00618 D8 -0.02309 0.05180 -0.00418 -0.00121 -0.00248 D9 -0.00228 -0.00157 0.00495 -0.00056 0.00145 D10 -0.00315 0.15894 0.00729 0.00091 0.00521 D11 -0.00049 -0.00982 -0.00612 0.00083 -0.00196 D12 -0.00142 0.00493 -0.00012 0.00786 0.00982 D13 -0.00141 -0.01615 -0.00038 -0.01058 -0.01227 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05904 -0.02200 0.65076 A4 -0.00139 0.00032 -0.02048 0.26442 A5 -0.00548 -0.00505 0.03437 0.09145 0.26285 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00805 0.00199 -0.02311 0.00952 0.00586 A8 -0.06717 -0.04554 0.25054 0.01956 0.00968 A9 -0.03126 -0.05062 -0.04940 0.02021 -0.00298 A10 -0.00158 -0.00235 -0.01048 -0.00300 0.00279 A11 -0.00299 0.00844 -0.00845 0.00022 -0.00308 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00216 -0.00283 -0.00895 0.00006 0.00020 A14 0.00031 0.00063 0.00518 0.00000 -0.00011 D1 -0.02544 -0.05853 -0.09672 -0.00164 0.00134 D2 0.03620 -0.03146 -0.11329 -0.00226 -0.00090 D3 0.00179 0.00218 0.00340 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01068 0.05061 0.01905 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00039 -0.00710 -0.00090 0.00389 D7 -0.01648 -0.05890 -0.02138 -0.00956 0.02107 D8 0.01563 -0.04275 -0.24344 0.00340 0.00158 D9 -0.00009 -0.00021 -0.00105 -0.00029 0.00020 D10 -0.00905 -0.04291 -0.19322 0.00439 -0.00041 D11 0.00012 0.00107 0.00270 0.00090 0.00019 D12 -0.00270 -0.00031 -0.01376 0.00034 0.00013 D13 0.00230 -0.00263 -0.02252 -0.00057 0.00037 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00007 6.50006 A8 0.00427 -6.52189 7.53955 A9 0.00082 -0.09249 0.52499 0.90880 A10 -0.00113 -0.03092 -0.01239 -0.00387 0.19514 A11 -0.00318 0.02971 -0.07388 0.20329 -0.00871 A12 0.00037 -0.00587 0.00364 -0.01013 -0.00653 A13 0.00066 0.01296 -0.03980 -0.05896 -0.00042 A14 -0.00080 -0.00197 -0.04358 -0.03798 -0.00186 D1 -0.00047 -0.00710 -0.17114 -0.08588 -0.00295 D2 0.00097 0.00484 -0.04929 0.07942 0.00102 D3 -0.00877 -0.01298 0.10337 0.03530 -0.00728 D4 -0.00461 0.00643 -0.08590 -0.02005 -0.00687 D5 -0.02716 -0.00069 -0.00244 -0.00262 0.00013 D6 -0.00054 -0.12953 0.12983 -0.09411 0.06621 D7 0.00321 0.15056 0.12084 0.26699 -0.07276 D8 0.00450 0.16503 -0.21142 -0.04658 0.04864 D9 0.00010 -0.10293 0.11770 -0.03097 -0.00463 D10 0.00286 -0.01062 0.21374 0.26901 -0.03429 D11 -0.00030 -0.02251 0.02479 -0.00205 -0.02617 D12 0.00068 -0.00501 -0.07480 -0.17230 -0.00172 D13 0.00085 0.00964 0.14846 0.13027 0.00725 A11 A12 A13 A14 D1 A11 0.65156 A12 0.14111 0.29825 A13 -0.00329 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01723 -0.00098 -0.00019 0.00002 0.15280 D2 -0.03771 -0.00164 0.00204 -0.00171 0.10834 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00477 -0.00079 -0.00171 -0.00199 -0.00221 D5 -0.00189 0.00030 -0.00007 -0.00077 0.01693 D6 0.04377 -0.00785 0.01076 0.00246 -0.00018 D7 -0.24148 0.00510 -0.01554 -0.04230 -0.03654 D8 -0.21881 -0.02823 0.02873 -0.04083 0.05880 D9 -0.00209 0.01788 0.00027 0.00110 0.00015 D10 -0.06482 -0.03262 -0.00269 -0.05643 -0.02086 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10381 0.00454 -0.02033 -0.05185 -0.00411 D13 -0.00346 0.00881 0.05266 0.01509 0.00630 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13648 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00124 0.00049 -0.00232 0.00014 0.88611 D7 0.16826 -0.07206 -0.07603 -0.00521 -0.89301 D8 0.18383 -0.00936 0.00572 -0.00267 0.25369 D9 0.00002 0.00047 -0.00293 -0.00097 0.22439 D10 0.09651 0.01829 -0.01301 -0.00286 0.00557 D11 0.00006 -0.00048 -0.00006 -0.00177 0.00250 D12 0.00149 0.00264 -0.00194 -0.00009 -0.00461 D13 0.01287 -0.00329 0.00223 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57743 D8 0.16980 0.94138 D9 -0.22223 -0.13992 0.26473 D10 0.26837 0.41949 0.00527 0.61971 D11 0.00164 -0.00025 0.00325 -0.05807 0.09907 D12 -0.01696 0.05426 -0.00227 -0.02265 -0.01557 D13 0.11650 0.12834 0.00125 0.22131 -0.01948 D12 D13 D12 0.13760 D13 -0.03316 0.15354 ANGLE THETA= 145.04148 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03888 -0.00024 0.00000 -0.00033 -0.00033 2.03856 B2 2.03720 0.00012 0.00000 0.00015 0.00015 2.03735 B3 2.71476 0.00002 0.00000 -0.00003 -0.00003 2.71474 B4 2.54938 0.00006 0.00000 0.00012 0.00012 2.54950 B5 2.02421 0.00048 0.00000 0.00063 0.00063 2.02484 B6 2.03123 -0.00030 0.00000 -0.00041 -0.00041 2.03082 B7 2.03363 -0.00040 0.00000 -0.00053 -0.00053 2.03310 B8 4.79811 -0.00064 0.00000 -0.00064 -0.00064 4.79748 B9 4.09241 0.00010 0.00000 0.00007 0.00007 4.09248 B10 2.54925 0.00029 0.00000 0.00021 0.00021 2.54946 B11 2.02412 0.00055 0.00000 0.00071 0.00071 2.02484 B12 2.71479 0.00003 0.00000 -0.00006 -0.00006 2.71474 B13 2.03390 -0.00055 0.00000 -0.00072 -0.00072 2.03318 B14 2.03893 -0.00026 0.00000 -0.00036 -0.00036 2.03857 B15 2.03633 0.00057 0.00000 0.00076 0.00076 2.03709 A1 1.95174 -0.00002 0.00000 0.00003 0.00003 1.95176 A2 2.02229 -0.00003 0.00000 0.00000 0.00000 2.02230 A3 2.10496 -0.00006 0.00000 0.00003 0.00003 2.10499 A4 2.11299 -0.00002 0.00000 -0.00007 -0.00007 2.11291 A5 2.11060 -0.00001 0.00000 -0.00001 -0.00001 2.11059 A6 2.04947 0.00000 0.00000 0.00002 0.00002 2.04949 A7 2.16572 -0.00133 0.00000 -0.00042 -0.00042 2.16530 A8 1.73207 0.00042 0.00000 0.00002 0.00002 1.73208 A9 1.73213 -0.00023 0.00000 -0.00005 -0.00005 1.73208 A10 1.57556 -0.00001 0.00000 0.00001 0.00001 1.57557 A11 2.10492 0.00014 0.00000 0.00008 0.00008 2.10501 A12 2.07779 -0.00004 0.00000 -0.00006 -0.00006 2.07773 A13 2.03103 0.00003 0.00000 0.00007 0.00007 2.03109 A14 2.02232 0.00002 0.00000 0.00002 0.00002 2.02234 D1 2.38378 0.00011 0.00000 0.00025 0.00025 2.38403 D2 0.71077 -0.00008 0.00000 -0.00021 -0.00021 0.71056 D3 -0.50755 -0.00002 0.00000 0.00001 0.00001 -0.50754 D4 2.98975 0.00013 0.00000 0.00022 0.00022 2.98998 D5 2.80074 0.00001 0.00000 0.00009 0.00009 2.80083 D6 1.15444 0.00001 0.00000 0.00002 0.00002 1.15446 D7 1.16703 -0.00018 0.00000 0.00000 0.00000 1.16704 D8 -0.96822 0.00010 0.00000 0.00009 0.00009 -0.96813 D9 1.15388 -0.00003 0.00000 -0.00003 -0.00003 1.15385 D10 1.16709 -0.00019 0.00000 -0.00005 -0.00005 1.16704 D11 -1.62823 -0.00010 0.00000 -0.00014 -0.00014 -1.62837 D12 -3.22338 0.00004 0.00000 0.00005 0.00005 -3.22333 D13 0.71079 -0.00010 0.00000 -0.00016 -0.00016 0.71062 Item Value Threshold Pt 9 Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in energy=-1.416236D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.078759( 1) 3 3 H 1 1.078120( 2) 2 111.828( 16) 4 4 C 1 1.436577( 3) 3 115.869( 17) 2 136.595( 30) 0 5 5 C 4 1.349139( 4) 1 120.607( 18) 3 40.712( 31) 0 6 6 H 5 1.071501( 5) 4 121.061( 19) 1 -29.080( 32) 0 7 7 H 5 1.074665( 6) 4 120.928( 20) 1 171.313( 33) 0 8 8 H 4 1.075871( 7) 1 117.427( 21) 5 160.476( 34) 0 9 9 H 5 2.538715( 8) 4 124.062( 22) 1 66.146( 35) 0 10 10 C 5 2.165647( 9) 4 99.241( 23) 1 66.866( 36) 0 11 11 C 10 1.349116( 10) 5 99.241( 24) 4 -55.470( 37) 0 12 12 H 10 1.071497( 11) 5 90.273( 25) 4 66.111( 38) 0 13 13 C 11 1.436576( 12) 10 120.608( 26) 5 66.867( 39) 0 14 14 H 11 1.075911( 13) 10 119.045( 27) 5 -93.299( 40) 0 15 15 H 13 1.078763( 14) 11 116.373( 28) 10 -184.683( 41) 0 16 16 H 13 1.077979( 15) 11 115.872( 29) 10 40.716( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.078759 3 1 0 1.000824 0.000000 -0.400866 4 6 0 -0.931043 0.888225 -0.638725 5 6 0 -0.938282 1.026570 -1.980732 6 1 0 -0.044612 0.888574 -2.555559 7 1 0 -1.716674 1.578671 -2.474892 8 1 0 -1.802820 1.178425 -0.079003 9 1 0 -1.580743 -0.822444 -3.597354 10 6 0 -1.610942 -0.956995 -2.531209 11 6 0 -0.670693 -1.688207 -1.897667 12 1 0 -2.562286 -0.766106 -2.076665 13 6 0 -0.607149 -1.712762 -0.462707 14 1 0 0.210464 -1.986999 -2.437917 15 1 0 0.119951 -2.379730 -0.026578 16 1 0 -1.554497 -1.761762 0.049319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078759 0.000000 3 H 1.078120 1.786320 0.000000 4 C 1.436577 2.146051 2.139540 0.000000 5 C 2.420231 3.360760 2.703693 1.349139 0.000000 6 H 2.706000 3.741633 2.554447 2.111874 1.071501 7 H 3.400627 4.250601 3.765446 2.113159 1.074665 8 H 2.155246 2.445252 3.058218 1.075871 2.094531 9 H 4.014489 5.004118 4.190279 3.478791 2.538715 10 C 3.149285 4.067290 3.503645 2.729213 2.165647 11 C 2.626977 3.486973 2.807921 2.879361 2.729197 12 H 3.385966 4.136294 4.011355 2.732295 2.420801 13 C 1.875175 2.382919 2.350097 2.626980 3.149284 14 H 3.152126 4.044684 2.953373 3.578693 3.257335 15 H 2.382899 2.626647 2.564984 3.486953 4.067119 16 H 2.350042 2.565153 3.136262 2.807941 3.503659 6 7 8 9 10 6 H 0.000000 7 H 1.810672 0.000000 8 H 3.051006 2.430618 0.000000 9 H 2.524405 2.654007 4.053590 0.000000 10 C 2.420766 2.538495 3.257323 1.075026 0.000000 11 C 2.732142 3.478470 3.578663 2.113451 1.349116 12 H 3.050572 2.524208 2.889402 1.810828 1.071497 13 C 3.385769 4.014158 3.152113 3.400966 2.420224 14 H 2.889260 4.053299 4.431444 2.430824 2.094548 15 H 4.135775 5.003636 4.044782 4.250641 3.360557 16 H 4.011162 4.190040 2.953443 3.765798 2.703694 11 12 13 14 15 11 C 0.000000 12 H 2.111974 0.000000 13 C 1.436576 2.706211 0.000000 14 H 1.075911 3.051102 2.155261 0.000000 15 H 2.145762 3.741795 1.078763 2.444787 0.000000 16 H 2.139456 2.554755 1.077979 3.058130 1.786455 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.8279 H2-C1-C4=116.3987 H3-C1-C4=115.869 C1-C4-C5=120.6069 C4-C5-H6=121.0611 C4-C5-H7=120.9282 H6-C5-H7=115.061 C1-C4-H8=117.4269 C5-C4-H8=119.0448 C4-C5-H9=124.0623 H6-C5-H9= 77.0354 H7-C5-H9= 84.1492 C4-C5-C10= 99.241 H6-C5-C10= 90.2712 H7-C5-C10= 97.394 H9-C5-C10= 24.8302 C5-C10-C11= 99.2409 C5-C10-H12= 90.2734 C11-C10-H12=121.0732 C10-C11-C13=120.608 C10-C11-H14=119.0452 C13-C11-H14=117.4255 C11-C13-H15=116.373 C11-C13-H16=115.8717 H15-C13-H16=111.8514 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904942 1.217450 0.246596 2 1 0 1.300105 2.121393 -0.189814 3 1 0 0.845365 1.283819 1.321020 4 6 0 1.412639 -0.019899 -0.277776 5 6 0 1.048575 -1.198414 0.268793 6 1 0 0.788092 -1.269940 1.305686 7 1 0 1.311153 -2.129181 -0.199852 8 1 0 1.810499 -0.008419 -1.277313 9 1 0 -1.312554 -2.128692 0.200040 10 6 0 -1.049293 -1.197784 -0.268773 11 6 0 -1.412627 -0.019042 0.277733 12 1 0 -0.788898 -1.269756 -1.305653 13 6 0 -0.904191 1.217985 -0.246678 14 1 0 -1.810498 -0.007264 1.277305 15 1 0 -1.298911 2.121915 0.190170 16 1 0 -0.844625 1.284346 -1.320963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838346 4.0253244 2.4657598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7066122787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.629823296 A.U. after 8 cycles Convg = 0.7245D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005379212 -0.029854618 -0.005190853 2 1 0.000081120 -0.000148513 -0.000387596 3 1 0.000026270 0.000289348 0.000311883 4 6 -0.003633437 0.002198442 -0.005026814 5 6 0.007924689 0.027443915 0.010724048 6 1 -0.000387391 -0.001050773 -0.000011450 7 1 0.000204282 0.000867006 0.000239435 8 1 0.000077570 0.000351527 -0.000098754 9 1 -0.000226993 -0.000876320 -0.000040308 10 6 -0.006295754 -0.028905631 -0.007588563 11 6 -0.001569904 0.002586546 -0.005856261 12 1 0.000571529 0.000882422 0.000406859 13 6 0.009126016 0.026531647 0.012646719 14 1 -0.000249528 -0.000207819 -0.000190715 15 1 -0.000303301 0.000323901 0.000038013 16 1 0.000034044 -0.000431079 0.000024356 ------------------------------------------------------------------- Cartesian Forces: Max 0.029854618 RMS 0.008955960 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000388( 1) 3 H 1 -0.000092( 2) 2 -0.000165( 16) 4 C 1 0.012614( 3) 3 -0.000160( 17) 2 0.000281( 30) 0 5 C 4 -0.007599( 4) 1 -0.026925( 18) 3 0.000856( 31) 0 6 H 5 -0.000182( 5) 4 -0.000001( 19) 1 0.001917( 32) 0 7 H 5 0.000187( 6) 4 -0.000584( 20) 1 0.001491( 33) 0 8 H 4 -0.000019( 7) 1 0.000504( 21) 5 0.000503( 34) 0 9 H 5 0.000721( 8) 4 -0.002621( 22) 1 -0.000190( 35) 0 10 C 5 -0.000990( 9) 4 -0.116338( 23) 1 -0.064101( 36) 0 11 C 10 -0.007578( 10) 5 -0.119080( 24) 4 0.001738( 37) 0 12 H 10 -0.000178( 11) 5 -0.002204( 25) 4 -0.000474( 38) 0 13 C 11 0.012635( 12) 10 -0.027298( 26) 5 -0.060271( 39) 0 14 H 11 -0.000051( 13) 10 -0.000293( 27) 5 -0.000612( 40) 0 15 H 13 -0.000389( 14) 11 0.000437( 28) 10 0.000054( 41) 0 16 H 13 0.000001( 15) 11 0.000074( 29) 10 0.000791( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.119079897 RMS 0.029835288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 9 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.61169 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03856 0.00000 0.00000 0.00000 0.00000 2.03856 B2 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 B3 2.71474 0.00000 0.00000 0.00000 0.00000 2.71474 B4 2.54950 0.00000 0.00000 0.00000 0.00000 2.54950 B5 2.02484 0.00000 0.00000 0.00000 0.00000 2.02484 B6 2.03082 0.00000 0.00000 0.00000 0.00000 2.03082 B7 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 B8 4.79748 0.00000 0.00000 -0.00002 -0.00002 4.79746 B9 4.09248 0.00000 -0.00001 0.00000 -0.00001 4.09247 B10 2.54946 0.00000 0.00000 0.00000 0.00000 2.54946 B11 2.02484 0.00000 0.00000 0.00000 0.00000 2.02483 B12 2.71474 0.00000 0.00000 0.00000 0.00000 2.71473 B13 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B14 2.03857 0.00000 0.00000 0.00000 0.00000 2.03856 B15 2.03709 0.00000 0.00000 0.00001 0.00000 2.03709 A1 1.95176 0.00000 0.00000 0.00000 0.00000 1.95177 A2 2.02230 0.00000 0.00000 0.00000 0.00000 2.02230 A3 2.10499 0.00000 0.00000 0.00000 0.00000 2.10499 A4 2.11291 0.00000 0.00000 0.00000 0.00000 2.11291 A5 2.11059 0.00000 0.00000 0.00000 0.00000 2.11060 A6 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 A7 2.16530 0.00001 0.00000 0.00000 0.00001 2.16530 A8 1.73208 -0.00001 0.00000 0.00000 0.00000 1.73208 A9 1.73208 0.00000 0.00000 0.00000 0.00000 1.73208 A10 1.57557 0.00000 0.00000 0.00000 0.00000 1.57557 A11 2.10501 0.00000 0.00000 0.00000 0.00000 2.10501 A12 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A13 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A14 2.02234 0.00000 0.00000 0.00000 0.00000 2.02234 D1 2.38403 0.00000 0.00000 0.00000 0.00000 2.38404 D2 0.71056 0.00000 0.00000 0.00000 0.00000 0.71056 D3 -0.50754 0.00000 0.00000 0.00000 -0.00001 -0.50755 D4 2.98998 0.00000 0.00000 0.00000 0.00000 2.98998 D5 2.80083 0.00000 0.00000 0.00000 0.00000 2.80083 D6 1.15446 0.00000 0.00000 0.00000 0.00000 1.15446 D7 1.16704 0.00000 0.00000 0.00000 0.00000 1.16704 D8 -0.96813 0.00000 0.00000 0.00000 0.00000 -0.96813 D9 1.15385 0.00000 0.00000 0.00000 0.00000 1.15386 D10 1.16704 0.00000 0.00000 0.00000 0.00000 1.16704 D11 -1.62837 0.00000 0.00000 0.00000 0.00000 -1.62837 D12 -3.22333 0.00000 0.00000 0.00000 0.00000 -3.22333 D13 0.71062 0.00000 0.00000 0.00000 0.00000 0.71062 Item Value Threshold Pt 9 Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-7.322215D-11 Optimization completed. -- Optimized point # 9 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0788 -DE/DX = -0.0004 ! ! B2 1.0781 -DE/DX = -0.0001 ! ! B3 1.4366 -DE/DX = 0.0126 ! ! B4 1.3491 -DE/DX = -0.0076 ! ! B5 1.0715 -DE/DX = -0.0002 ! ! B6 1.0747 -DE/DX = 0.0002 ! ! B7 1.0759 -DE/DX = 0.0 ! ! B8 2.5387 -DE/DX = 0.0007 ! ! B9 2.1656 -DE/DX = -0.001 ! ! B10 1.3491 -DE/DX = -0.0076 ! ! B11 1.0715 -DE/DX = -0.0002 ! ! B12 1.4366 -DE/DX = 0.0126 ! ! B13 1.0759 -DE/DX = -0.0001 ! ! B14 1.0788 -DE/DX = -0.0004 ! ! B15 1.078 -DE/DX = 0.0 ! ! A1 111.828 -DE/DX = -0.0002 ! ! A2 115.8691 -DE/DX = -0.0002 ! ! A3 120.6068 -DE/DX = -0.0269 ! ! A4 121.061 -DE/DX = 0.0 ! ! A5 120.9282 -DE/DX = -0.0006 ! ! A6 117.4269 -DE/DX = 0.0005 ! ! A7 124.0628 -DE/DX = -0.0026 ! ! A8 99.2411 -DE/DX = -0.1163 ! ! A9 99.2411 -DE/DX = -0.1191 ! ! A10 90.2737 -DE/DX = -0.0022 ! ! A11 120.608 -DE/DX = -0.0273 ! ! A12 119.0452 -DE/DX = -0.0003 ! ! A13 116.3731 -DE/DX = 0.0004 ! ! A14 115.8718 -DE/DX = 0.0001 ! ! D1 136.5952 -DE/DX = 0.0003 ! ! D2 40.7119 -DE/DX = 0.0009 ! ! D3 -29.0802 -DE/DX = 0.0019 ! ! D4 171.3132 -DE/DX = 0.0015 ! ! D5 160.4755 -DE/DX = 0.0005 ! ! D6 66.1457 -DE/DX = -0.0002 ! ! D7 66.8663 -DE/DX = -0.0641 ! ! D8 -55.4699 -DE/DX = 0.0017 ! ! D9 66.111 -DE/DX = -0.0005 ! ! D10 66.8665 -DE/DX = -0.0603 ! ! D11 -93.2985 -DE/DX = -0.0006 ! ! D12 -184.683 -DE/DX = 0.0001 ! ! D13 40.7157 -DE/DX = 0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.84021 NET REACTION COORDINATE UP TO THIS POINT = 0.89700 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.078898( 1) 3 3 H 1 1.078602( 2) 2 111.611( 16) 4 4 C 1 1.441125( 3) 3 115.565( 17) 2 135.574( 30) 0 5 5 C 4 1.345928( 4) 1 120.629( 18) 3 41.088( 31) 0 6 6 H 5 1.071625( 5) 4 121.217( 19) 1 -28.367( 32) 0 7 7 H 5 1.074372( 6) 4 121.080( 20) 1 170.748( 33) 0 8 8 H 4 1.075590( 7) 1 117.370( 21) 5 160.609( 34) 0 9 9 H 5 2.547837( 8) 4 123.672( 22) 1 66.041( 35) 0 10 10 C 5 2.180469( 9) 4 98.958( 23) 1 66.725( 36) 0 11 11 C 10 1.345946( 10) 5 98.955( 24) 4 -55.510( 37) 0 12 12 H 10 1.071657( 11) 5 89.672( 25) 4 66.074( 38) 0 13 13 C 11 1.441107( 12) 10 120.633( 26) 5 66.722( 39) 0 14 14 H 11 1.075534( 13) 10 119.114( 27) 5 -93.553( 40) 0 15 15 H 13 1.078884( 14) 11 116.100( 28) 10 -185.352( 41) 0 16 16 H 13 1.078771( 15) 11 115.569( 29) 10 41.095( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.078898 3 1 0 1.002783 0.000000 -0.397251 4 6 0 -0.920123 0.910008 -0.634114 5 6 0 -0.921161 1.063102 -1.971307 6 1 0 -0.031471 0.909622 -2.548608 7 1 0 -1.694289 1.622475 -2.464916 8 1 0 -1.788408 1.206357 -0.072730 9 1 0 -1.583749 -0.777750 -3.603396 10 6 0 -1.617766 -0.923311 -2.539947 11 6 0 -0.685028 -1.660876 -1.909415 12 1 0 -2.564303 -0.715638 -2.082359 13 6 0 -0.621072 -1.689471 -0.470011 14 1 0 0.193293 -1.966822 -2.449528 15 1 0 0.095046 -2.372421 -0.040192 16 1 0 -1.571755 -1.739373 0.037392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078898 0.000000 3 H 1.078602 1.784542 0.000000 4 C 1.441125 2.146894 2.140511 0.000000 5 C 2.421730 3.358939 2.703589 1.345928 0.000000 6 H 2.706253 3.739947 2.554492 2.110684 1.071625 7 H 3.402771 4.249901 3.765881 2.111582 1.074372 8 H 2.158469 2.445393 3.057999 1.075590 2.092184 9 H 4.012183 5.003702 4.192183 3.479305 2.547837 10 C 3.149762 4.070099 3.508692 2.734952 2.180469 11 C 2.621762 3.486802 2.809600 2.879428 2.734894 12 H 3.379942 4.132957 4.009467 2.728272 2.424081 13 C 1.860364 2.374692 2.344464 2.621765 3.149698 14 H 3.147370 4.044199 2.955588 3.579326 3.263609 15 H 2.374664 2.624838 2.565123 3.486782 4.069975 16 H 2.344617 2.565262 3.137289 2.809762 3.508847 6 7 8 9 10 6 H 0.000000 7 H 1.811112 0.000000 8 H 3.050385 2.429932 0.000000 9 H 2.523761 2.658842 4.055141 0.000000 10 C 2.424056 2.548041 3.263704 1.073903 0.000000 11 C 2.728216 3.479595 3.579369 2.111204 1.345946 12 H 3.045340 2.523896 2.886986 1.810773 1.071657 13 C 3.379863 4.012533 3.147431 3.402363 2.421783 14 H 2.886912 4.055398 4.432310 2.429646 2.092134 15 H 4.132791 5.004018 4.044268 4.249440 3.358931 16 H 4.009619 4.192682 2.955738 3.765660 2.703840 11 12 13 14 15 11 C 0.000000 12 H 2.110701 0.000000 13 C 1.441107 2.706319 0.000000 14 H 1.075534 3.050346 2.158380 0.000000 15 H 2.146813 3.739988 1.078884 2.445213 0.000000 16 H 2.140678 2.554707 1.078771 3.058088 1.784656 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.6109 H2-C1-C4=116.1047 H3-C1-C4=115.5651 C1-C4-C5=120.6289 C4-C5-H6=121.2175 C4-C5-H7=121.08 H6-C5-H7=115.119 C1-C4-H8=117.3704 C5-C4-H8=119.1162 C4-C5-H9=123.672 H6-C5-H9= 76.5462 H7-C5-H9= 83.9573 C4-C5-C10= 98.9585 H6-C5-C10= 89.6717 H7-C5-C10= 97.1578 H9-C5-C10= 24.7216 C5-C10-C11= 98.9548 C5-C10-H12= 89.6723 C11-C10-H12=121.2149 C10-C11-C13=120.6333 C10-C11-H14=119.1142 C13-C11-H14=117.3679 C11-C13-H15=116.1 C11-C13-H16=115.5694 H15-C13-H16=111.6096 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897173 1.218814 -0.245503 2 1 0 -1.298666 2.121003 0.189099 3 1 0 -0.845941 1.284583 -1.320878 4 6 0 -1.412652 -0.021024 0.277877 5 6 0 -1.056270 -1.197559 -0.270102 6 1 0 -0.785454 -1.269140 -1.304469 7 1 0 -1.314501 -2.128856 0.199234 8 1 0 -1.811498 -0.008332 1.276703 9 1 0 1.314326 -2.128534 -0.199148 10 6 0 1.056235 -1.197670 0.270053 11 6 0 1.412638 -0.021091 -0.277860 12 1 0 0.785416 -1.269267 1.304451 13 6 0 0.897226 1.218762 0.245502 14 1 0 1.811462 -0.008380 -1.276635 15 1 0 1.298769 2.120866 -0.189197 16 1 0 0.846053 1.284667 1.321041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829520 4.0235280 2.4646782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7051619059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.631660504 A.U. after 13 cycles Convg = 0.4197D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006081203 -0.030762822 -0.005785155 2 1 0.000082155 -0.000248736 -0.000296851 3 1 -0.000087515 0.000169878 0.000306113 4 6 -0.003471216 0.002004835 -0.004732078 5 6 0.008825961 0.028475577 0.010758570 6 1 -0.000582412 -0.000999498 0.000149497 7 1 0.000158010 0.001156935 0.000242847 8 1 -0.000055337 0.000446805 0.000037629 9 1 -0.000284956 -0.000976196 -0.000876236 10 6 -0.007479172 -0.029832492 -0.007519007 11 6 -0.001414808 0.002630427 -0.005453169 12 1 0.000819380 0.000789634 0.000300232 13 6 0.009463640 0.027428798 0.013195577 14 1 -0.000035897 -0.000337867 -0.000327302 15 1 -0.000174780 0.000333550 0.000105160 16 1 0.000318149 -0.000278828 -0.000105829 ------------------------------------------------------------------- Cartesian Forces: Max 0.030762822 RMS 0.009269037 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000297( 1) 3 H 1 -0.000194( 2) 2 -0.000167( 16) 4 C 1 0.013048( 3) 3 -0.000125( 17) 2 0.000471( 30) 0 5 C 4 -0.007181( 4) 1 -0.027948( 18) 3 0.000766( 31) 0 6 H 5 -0.000421( 5) 4 -0.000103( 19) 1 0.001882( 32) 0 7 H 5 0.000377( 6) 4 -0.000722( 20) 1 0.001868( 33) 0 8 H 4 0.000187( 7) 1 0.000492( 21) 5 0.000600( 34) 0 9 H 5 0.001341( 8) 4 0.000095( 22) 1 -0.000254( 35) 0 10 C 5 -0.001197( 9) 4 -0.125080( 23) 1 -0.067788( 36) 0 11 C 10 -0.007191( 10) 5 -0.124835( 24) 4 0.001464( 37) 0 12 H 10 -0.000442( 11) 5 -0.002151( 25) 4 -0.000502( 38) 0 13 C 11 0.013060( 12) 10 -0.028316( 26) 5 -0.063590( 39) 0 14 H 11 0.000231( 13) 10 -0.000246( 27) 5 -0.000698( 40) 0 15 H 13 -0.000285( 14) 11 0.000491( 28) 10 0.000213( 41) 0 16 H 13 -0.000317( 15) 11 0.000115( 29) 10 0.000540( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.125080084 RMS 0.031591142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 10 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.59815 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03882 0.00014 0.00000 0.00017 0.00017 2.03900 B2 2.03826 -0.00007 0.00000 -0.00009 -0.00009 2.03817 B3 2.72333 -0.00007 0.00000 -0.00013 -0.00013 2.72321 B4 2.54344 0.00030 0.00000 0.00024 0.00024 2.54368 B5 2.02508 -0.00023 0.00000 -0.00031 -0.00031 2.02477 B6 2.03027 0.00018 0.00000 0.00023 0.00023 2.03050 B7 2.03257 0.00021 0.00000 0.00027 0.00027 2.03284 B8 4.81471 0.00058 0.00000 0.00095 0.00095 4.81566 B9 4.12049 0.00006 0.00000 0.00006 0.00006 4.12055 B10 2.54347 0.00017 0.00000 0.00020 0.00020 2.54367 B11 2.02514 -0.00028 0.00000 -0.00036 -0.00036 2.02478 B12 2.72330 -0.00009 0.00000 -0.00011 -0.00011 2.72319 B13 2.03247 0.00029 0.00000 0.00037 0.00037 2.03284 B14 2.03880 0.00015 0.00000 0.00020 0.00020 2.03899 B15 2.03858 -0.00030 0.00000 -0.00041 -0.00041 2.03817 A1 1.94798 -0.00007 0.00000 -0.00002 -0.00002 1.94796 A2 2.01699 -0.00003 0.00000 0.00005 0.00005 2.01704 A3 2.10537 0.00005 0.00000 0.00002 0.00002 2.10539 A4 2.11564 -0.00013 0.00000 -0.00016 -0.00016 2.11548 A5 2.11324 -0.00010 0.00000 -0.00013 -0.00013 2.11312 A6 2.04850 0.00002 0.00000 0.00006 0.00006 2.04856 A7 2.15848 0.00053 0.00000 0.00006 0.00006 2.15855 A8 1.72715 -0.00035 0.00000 -0.00008 -0.00008 1.72707 A9 1.72709 -0.00005 0.00000 -0.00005 -0.00005 1.72704 A10 1.56508 0.00009 0.00000 0.00012 0.00012 1.56519 A11 2.10545 -0.00002 0.00000 -0.00001 -0.00001 2.10544 A12 2.07894 0.00001 0.00000 -0.00002 -0.00002 2.07891 A13 2.02633 -0.00003 0.00000 -0.00002 -0.00002 2.02631 A14 2.01707 0.00000 0.00000 0.00004 0.00004 2.01711 D1 2.36621 0.00015 0.00000 0.00035 0.00035 2.36656 D2 0.71712 -0.00013 0.00000 -0.00026 -0.00026 0.71686 D3 -0.49509 -0.00001 0.00000 0.00003 0.00003 -0.49507 D4 2.98011 0.00015 0.00000 0.00023 0.00023 2.98034 D5 2.80315 0.00005 0.00000 0.00011 0.00011 2.80327 D6 1.15263 -0.00003 0.00000 0.00003 0.00003 1.15266 D7 1.16457 -0.00003 0.00000 0.00006 0.00006 1.16464 D8 -0.96884 -0.00009 0.00000 -0.00002 -0.00002 -0.96886 D9 1.15321 0.00002 0.00000 0.00000 0.00000 1.15320 D10 1.16452 0.00002 0.00000 0.00009 0.00009 1.16461 D11 -1.63280 -0.00002 0.00000 -0.00005 -0.00005 -1.63285 D12 -3.23501 0.00008 0.00000 0.00011 0.00011 -3.23490 D13 0.71725 -0.00018 0.00000 -0.00029 -0.00029 0.71696 Item Value Threshold Pt 10 Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in energy=-4.035204D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.078990( 1) 3 3 H 1 1.078552( 2) 2 111.610( 16) 4 4 C 1 1.441058( 3) 3 115.568( 17) 2 135.594( 30) 0 5 5 C 4 1.346058( 4) 1 120.630( 18) 3 41.073( 31) 0 6 6 H 5 1.071461( 5) 4 121.208( 19) 1 -28.365( 32) 0 7 7 H 5 1.074494( 6) 4 121.073( 20) 1 170.761( 33) 0 8 8 H 4 1.075735( 7) 1 117.374( 21) 5 160.615( 34) 0 9 9 H 5 2.548338( 8) 4 123.676( 22) 1 66.042( 35) 0 10 10 C 5 2.180502( 9) 4 98.954( 23) 1 66.729( 36) 0 11 11 C 10 1.346052( 10) 5 98.952( 24) 4 -55.511( 37) 0 12 12 H 10 1.071467( 11) 5 89.679( 25) 4 66.074( 38) 0 13 13 C 11 1.441048( 12) 10 120.633( 26) 5 66.727( 39) 0 14 14 H 11 1.075732( 13) 10 119.113( 27) 5 -93.556( 40) 0 15 15 H 13 1.078988( 14) 11 116.099( 28) 10 -185.346( 41) 0 16 16 H 13 1.078555( 15) 11 115.572( 29) 10 41.079( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.078990 3 1 0 1.002745 0.000000 -0.397212 4 6 0 -0.920237 0.909620 -0.634353 5 6 0 -0.921134 1.062554 -1.971695 6 1 0 -0.031377 0.909209 -2.548624 7 1 0 -1.694384 1.621910 -2.465398 8 1 0 -1.788770 1.205967 -0.073076 9 1 0 -1.583140 -0.778939 -3.604079 10 6 0 -1.617252 -0.924159 -2.540005 11 6 0 -0.684305 -1.661392 -1.909171 12 1 0 -2.563756 -0.716751 -2.082671 13 6 0 -0.620551 -1.689719 -0.469813 14 1 0 0.194277 -1.967317 -2.449268 15 1 0 0.095862 -2.372371 -0.039752 16 1 0 -1.571093 -1.739535 0.037405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078990 0.000000 3 H 1.078552 1.784564 0.000000 4 C 1.441058 2.147042 2.140445 0.000000 5 C 2.421795 3.359194 2.703577 1.346058 0.000000 6 H 2.706128 3.739950 2.554338 2.110569 1.071461 7 H 3.402898 4.250202 3.765965 2.111726 1.074494 8 H 2.158563 2.445672 3.058100 1.075735 2.092394 9 H 4.012788 5.004419 4.192558 3.479934 2.548338 10 C 3.149794 4.070221 3.508564 2.734974 2.180502 11 C 2.621723 3.486775 2.809338 2.879397 2.734937 12 H 3.379955 4.133120 4.009294 2.728345 2.424140 13 C 1.860365 2.374663 2.344251 2.621726 3.149763 14 H 3.147538 4.044340 2.955485 3.579500 3.263792 15 H 2.374640 2.624675 2.564831 3.486757 4.070061 16 H 2.344294 2.564998 3.136800 2.809429 3.508651 6 7 8 9 10 6 H 0.000000 7 H 1.811204 0.000000 8 H 3.050382 2.430045 0.000000 9 H 2.524242 2.659520 4.055875 0.000000 10 C 2.424111 2.548329 3.263832 1.074479 0.000000 11 C 2.728224 3.479903 3.579503 2.111716 1.346052 12 H 3.045292 2.524208 2.887200 1.811120 1.071467 13 C 3.379794 4.012775 3.147560 3.402899 2.421816 14 H 2.887074 4.055842 4.432663 2.430030 2.092379 15 H 4.132723 5.004301 4.044435 4.250000 3.359069 16 H 4.009253 4.192676 2.955600 3.766071 2.703703 11 12 13 14 15 11 C 0.000000 12 H 2.110637 0.000000 13 C 1.441048 2.706293 0.000000 14 H 1.075732 3.050419 2.158529 0.000000 15 H 2.146830 3.740076 1.078988 2.445306 0.000000 16 H 2.140480 2.554640 1.078555 3.058097 1.784706 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.6097 H2-C1-C4=116.1166 H3-C1-C4=115.568 C1-C4-C5=120.63 C4-C5-H6=121.2083 C4-C5-H7=121.0727 H6-C5-H7=115.1317 C1-C4-H8=117.3738 C5-C4-H8=119.1138 C4-C5-H9=123.6757 H6-C5-H9= 76.5492 H7-C5-H9= 83.9675 C4-C5-C10= 98.9539 H6-C5-C10= 89.6775 H7-C5-C10= 97.1699 H9-C5-C10= 24.7299 C5-C10-C11= 98.952 C5-C10-H12= 89.679 C11-C10-H12=121.2148 C10-C11-C13=120.6329 C10-C11-H14=119.113 C13-C11-H14=117.3717 C11-C13-H15=116.0989 C11-C13-H16=115.5718 H15-C13-H16=111.6231 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897386 1.218661 -0.245488 2 1 0 -1.298924 2.120980 0.189032 3 1 0 -0.845921 1.284406 -1.320803 4 6 0 -1.412642 -0.021208 0.277853 5 6 0 -1.056062 -1.197804 -0.270184 6 1 0 -0.785293 -1.269160 -1.304409 7 1 0 -1.314424 -2.129181 0.199202 8 1 0 -1.811643 -0.008632 1.276775 9 1 0 1.315074 -2.128778 -0.199279 10 6 0 1.056431 -1.197517 0.270149 11 6 0 1.412630 -0.020779 -0.277818 12 1 0 0.785711 -1.269151 1.304374 13 6 0 0.897009 1.218920 0.245536 14 1 0 1.811625 -0.008031 -1.276737 15 1 0 1.298341 2.121178 -0.189296 16 1 0 0.845579 1.284735 1.320852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826985 4.0234934 2.4645970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6998832046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.631661619 A.U. after 8 cycles Convg = 0.6262D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006063330 -0.030776858 -0.005711520 2 1 0.000070594 -0.000232511 -0.000366526 3 1 -0.000052485 0.000186442 0.000297829 4 6 -0.003571229 0.002080326 -0.004783430 5 6 0.008654194 0.028495127 0.010922781 6 1 -0.000493522 -0.001011060 0.000064531 7 1 0.000229490 0.001098414 0.000271946 8 1 0.000030765 0.000414033 -0.000017281 9 1 -0.000298010 -0.001025655 -0.000448736 10 6 -0.007249531 -0.029842450 -0.007931379 11 6 -0.001370737 0.002624871 -0.005601690 12 1 0.000694351 0.000824770 0.000351615 13 6 0.009626427 0.027396268 0.013151214 14 1 -0.000155882 -0.000293146 -0.000250310 15 1 -0.000239925 0.000374533 0.000081847 16 1 0.000188830 -0.000313103 -0.000030892 ------------------------------------------------------------------- Cartesian Forces: Max 0.030776858 RMS 0.009277362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000367( 1) 3 H 1 -0.000158( 2) 2 -0.000144( 16) 4 C 1 0.013051( 3) 3 -0.000116( 17) 2 0.000441( 30) 0 5 C 4 -0.007300( 4) 1 -0.027953( 18) 3 0.000788( 31) 0 6 H 5 -0.000300( 5) 4 -0.000055( 19) 1 0.001881( 32) 0 7 H 5 0.000282( 6) 4 -0.000690( 20) 1 0.001856( 33) 0 8 H 4 0.000080( 7) 1 0.000486( 21) 5 0.000596( 34) 0 9 H 5 0.001106( 8) 4 -0.001642( 22) 1 -0.000203( 35) 0 10 C 5 -0.001120( 9) 4 -0.123152( 23) 1 -0.067697( 36) 0 11 C 10 -0.007292( 10) 5 -0.124656( 24) 4 0.001524( 37) 0 12 H 10 -0.000304( 11) 5 -0.002159( 25) 4 -0.000481( 38) 0 13 C 11 0.013071( 12) 10 -0.028304( 26) 5 -0.063468( 39) 0 14 H 11 0.000082( 13) 10 -0.000243( 27) 5 -0.000692( 40) 0 15 H 13 -0.000364( 14) 11 0.000508( 28) 10 0.000185( 41) 0 16 H 13 -0.000166( 15) 11 0.000125( 29) 10 0.000590( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.124656261 RMS 0.031384626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 10 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.91148 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03900 0.00000 0.00000 0.00000 0.00000 2.03899 B2 2.03817 0.00000 0.00000 0.00000 0.00000 2.03817 B3 2.72321 0.00000 0.00000 0.00000 0.00000 2.72321 B4 2.54368 -0.00002 0.00000 -0.00001 -0.00002 2.54366 B5 2.02477 0.00000 0.00001 0.00000 0.00001 2.02477 B6 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 B7 2.03284 0.00000 -0.00001 0.00000 0.00000 2.03284 B8 4.81566 0.00000 -0.00003 0.00002 -0.00001 4.81566 B9 4.12055 0.00000 -0.00001 0.00000 -0.00001 4.12054 B10 2.54367 -0.00002 0.00000 -0.00001 -0.00001 2.54366 B11 2.02478 0.00000 0.00001 0.00000 0.00001 2.02479 B12 2.72319 0.00000 0.00000 0.00000 0.00000 2.72319 B13 2.03284 0.00000 -0.00001 0.00000 -0.00001 2.03283 B14 2.03899 0.00000 -0.00001 0.00000 0.00000 2.03899 B15 2.03817 0.00000 0.00001 0.00000 0.00001 2.03818 A1 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A2 2.01704 0.00000 0.00000 0.00000 0.00000 2.01704 A3 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A4 2.11548 0.00001 0.00000 0.00001 0.00001 2.11549 A5 2.11312 0.00000 0.00000 0.00000 0.00000 2.11312 A6 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 A7 2.15855 -0.00001 0.00000 0.00000 0.00000 2.15855 A8 1.72707 0.00001 0.00000 0.00000 0.00000 1.72707 A9 1.72704 0.00000 0.00000 0.00000 0.00000 1.72704 A10 1.56519 0.00000 0.00000 0.00000 0.00000 1.56519 A11 2.10544 0.00000 0.00000 0.00000 0.00000 2.10544 A12 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A13 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A14 2.01711 0.00000 0.00000 0.00000 0.00000 2.01711 D1 2.36656 -0.00001 0.00000 -0.00001 -0.00001 2.36655 D2 0.71686 0.00001 0.00000 0.00001 0.00001 0.71687 D3 -0.49507 0.00000 0.00000 0.00000 0.00000 -0.49507 D4 2.98034 0.00000 0.00000 0.00000 0.00000 2.98033 D5 2.80327 0.00000 0.00000 0.00000 0.00000 2.80327 D6 1.15266 0.00000 0.00000 0.00000 0.00000 1.15266 D7 1.16464 0.00001 0.00000 0.00000 0.00000 1.16464 D8 -0.96886 0.00000 0.00000 0.00000 0.00000 -0.96886 D9 1.15320 0.00000 0.00000 0.00001 0.00001 1.15321 D10 1.16461 0.00001 0.00000 0.00000 0.00000 1.16461 D11 -1.63285 0.00000 0.00000 0.00000 0.00000 -1.63285 D12 -3.23490 -0.00001 0.00000 -0.00001 0.00000 -3.23490 D13 0.71696 0.00001 0.00001 0.00001 0.00001 0.71697 Item Value Threshold Pt 10 Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in energy=-2.373913D-10 Optimization completed. -- Optimized point # 10 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.079 -DE/DX = -0.0004 ! ! B2 1.0786 -DE/DX = -0.0002 ! ! B3 1.4411 -DE/DX = 0.0131 ! ! B4 1.346 -DE/DX = -0.0073 ! ! B5 1.0715 -DE/DX = -0.0003 ! ! B6 1.0745 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5483 -DE/DX = 0.0011 ! ! B9 2.1805 -DE/DX = -0.0011 ! ! B10 1.346 -DE/DX = -0.0073 ! ! B11 1.0715 -DE/DX = -0.0003 ! ! B12 1.441 -DE/DX = 0.0131 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.079 -DE/DX = -0.0004 ! ! B15 1.0786 -DE/DX = -0.0002 ! ! A1 111.6099 -DE/DX = -0.0001 ! ! A2 115.5679 -DE/DX = -0.0001 ! ! A3 120.63 -DE/DX = -0.028 ! ! A4 121.2087 -DE/DX = -0.0001 ! ! A5 121.0729 -DE/DX = -0.0007 ! ! A6 117.3737 -DE/DX = 0.0005 ! ! A7 123.6758 -DE/DX = -0.0016 ! ! A8 98.9541 -DE/DX = -0.1232 ! ! A9 98.9522 -DE/DX = -0.1247 ! ! A10 89.6789 -DE/DX = -0.0022 ! ! A11 120.6329 -DE/DX = -0.0283 ! ! A12 119.1131 -DE/DX = -0.0002 ! ! A13 116.0991 -DE/DX = 0.0005 ! ! A14 115.5717 -DE/DX = 0.0001 ! ! D1 135.5931 -DE/DX = 0.0004 ! ! D2 41.0735 -DE/DX = 0.0008 ! ! D3 -28.3654 -DE/DX = 0.0019 ! ! D4 170.7606 -DE/DX = 0.0019 ! ! D5 160.6153 -DE/DX = 0.0006 ! ! D6 66.0425 -DE/DX = -0.0002 ! ! D7 66.7287 -DE/DX = -0.0677 ! ! D8 -55.5114 -DE/DX = 0.0015 ! ! D9 66.0741 -DE/DX = -0.0005 ! ! D10 66.7273 -DE/DX = -0.0635 ! ! D11 -93.5556 -DE/DX = -0.0007 ! ! D12 -185.3461 -DE/DX = 0.0002 ! ! D13 41.0795 -DE/DX = 0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.71698 NET REACTION COORDINATE UP TO THIS POINT = 0.99699 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.079304( 1) 3 3 H 1 1.078943( 2) 2 111.391( 16) 4 4 C 1 1.445477( 3) 3 115.269( 17) 2 134.609( 30) 0 5 5 C 4 1.343068( 4) 1 120.654( 18) 3 41.421( 31) 0 6 6 H 5 1.071279( 5) 4 121.348( 19) 1 -27.649( 32) 0 7 7 H 5 1.074436( 6) 4 121.211( 20) 1 170.221( 33) 0 8 8 H 4 1.075729( 7) 1 117.323( 21) 5 160.762( 34) 0 9 9 H 5 2.558471( 8) 4 123.292( 22) 1 65.941( 35) 0 10 10 C 5 2.195377( 9) 4 98.663( 23) 1 66.595( 36) 0 11 11 C 10 1.343063( 10) 5 98.661( 24) 4 -55.554( 37) 0 12 12 H 10 1.071272( 11) 5 89.090( 25) 4 66.038( 38) 0 13 13 C 11 1.445464( 12) 10 120.658( 26) 5 66.593( 39) 0 14 14 H 11 1.075732( 13) 10 119.180( 27) 5 -93.816( 40) 0 15 15 H 13 1.079307( 14) 11 115.825( 28) 10 -186.004( 41) 0 16 16 H 13 1.078935( 15) 11 115.274( 29) 10 41.429( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.079304 3 1 0 1.004620 0.000000 -0.393518 4 6 0 -0.909332 0.930593 -0.629695 5 6 0 -0.903806 1.097929 -1.962287 6 1 0 -0.018431 0.929649 -2.541453 7 1 0 -1.671997 1.664563 -2.455462 8 1 0 -1.774670 1.232951 -0.066701 9 1 0 -1.585152 -0.736152 -3.610827 10 6 0 -1.623172 -0.891715 -2.548381 11 6 0 -0.697270 -1.634667 -1.920250 12 1 0 -2.564393 -0.668206 -2.088195 13 6 0 -0.633257 -1.666721 -0.476560 14 1 0 0.178806 -1.947638 -2.460379 15 1 0 0.072479 -2.364649 -0.052605 16 1 0 -1.586761 -1.717332 0.025804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079304 0.000000 3 H 1.078943 1.782826 0.000000 4 C 1.445477 2.147922 2.141260 0.000000 5 C 2.423403 3.357617 2.703437 1.343068 0.000000 6 H 2.706209 3.738244 2.554311 2.109152 1.071279 7 H 3.405236 4.249814 3.766518 2.110401 1.074436 8 H 2.161960 2.446007 3.058011 1.075729 2.090426 9 H 4.011570 5.005193 4.195225 3.481654 2.558471 10 C 3.150252 4.073075 3.513386 2.740754 2.195377 11 C 2.616426 3.486495 2.810601 2.879420 2.740713 12 H 3.373895 4.129850 4.007029 2.724446 2.427475 13 C 1.845558 2.366366 2.338268 2.616431 3.150218 14 H 3.143045 4.044085 2.957562 3.580456 3.270417 15 H 2.366344 2.622601 2.564503 3.486489 4.073017 16 H 2.338313 2.564547 3.136928 2.810711 3.513492 6 7 8 9 10 6 H 0.000000 7 H 1.811566 0.000000 8 H 3.049715 2.429611 0.000000 9 H 2.524494 2.665678 4.058831 0.000000 10 C 2.427471 2.558432 3.270457 1.074447 0.000000 11 C 2.724414 3.481588 3.580456 2.110382 1.343063 12 H 3.039820 2.524493 2.885220 1.811611 1.071272 13 C 3.373860 4.011544 3.143073 3.405244 2.423429 14 H 2.885179 4.058755 4.434175 2.429563 2.090417 15 H 4.129773 5.005143 4.044117 4.249786 3.357627 16 H 4.007115 4.195373 2.957708 3.766669 2.703589 11 12 13 14 15 11 C 0.000000 12 H 2.109123 0.000000 13 C 1.445464 2.706231 0.000000 14 H 1.075732 3.049690 2.161920 0.000000 15 H 2.147903 3.738267 1.079307 2.445931 0.000000 16 H 2.141297 2.554490 1.078935 3.058002 1.782763 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.3907 H2-C1-C4=115.8255 H3-C1-C4=115.2689 C1-C4-C5=120.6543 C4-C5-H6=121.3485 C4-C5-H7=121.2111 H6-C5-H7=115.1879 C1-C4-H8=117.3234 C5-C4-H8=119.1809 C4-C5-H9=123.2921 H6-C5-H9= 76.0624 H7-C5-H9= 83.7939 C4-C5-C10= 98.6628 H6-C5-C10= 89.09 H7-C5-C10= 96.9578 H9-C5-C10= 24.6366 C5-C10-C11= 98.6608 C5-C10-H12= 89.0904 C11-C10-H12=121.3467 C10-C11-C13=120.6577 C10-C11-H14=119.1802 C13-C11-H14=117.3206 C11-C13-H15=115.8246 C11-C13-H16=115.2737 H15-C13-H16=111.3852 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889952 1.219730 -0.244409 2 1 0 -1.297924 2.120387 0.188341 3 1 0 -0.846491 1.284889 -1.320506 4 6 0 -1.412642 -0.022598 0.277914 5 6 0 -1.063433 -1.197303 -0.271588 6 1 0 -0.782507 -1.268559 -1.302919 7 1 0 -1.317727 -2.129368 0.198520 8 1 0 -1.812887 -0.008949 1.276318 9 1 0 1.318207 -2.129095 -0.198585 10 6 0 1.063687 -1.197112 0.271589 11 6 0 1.412628 -0.022319 -0.277883 12 1 0 0.782785 -1.268424 1.302915 13 6 0 0.889697 1.219909 0.244399 14 1 0 1.812868 -0.008567 -1.276291 15 1 0 1.297474 2.120628 -0.188415 16 1 0 0.846290 1.285217 1.320481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5816492 4.0214594 2.4633651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6933902248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.633556373 A.U. after 10 cycles Convg = 0.6999D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006758383 -0.031303443 -0.006103225 2 1 0.000062428 -0.000336925 -0.000401893 3 1 -0.000116542 0.000053878 0.000259815 4 6 -0.003540946 0.001903912 -0.004308486 5 6 0.009162770 0.029357105 0.010911822 6 1 -0.000487353 -0.000968059 0.000088216 7 1 0.000317138 0.001312026 0.000355686 8 1 0.000065233 0.000447691 0.000019662 9 1 -0.000391909 -0.001242692 -0.000491719 10 6 -0.008121275 -0.030382141 -0.008709267 11 6 -0.000929969 0.002520604 -0.005245465 12 1 0.000682527 0.000772832 0.000338415 13 6 0.010203107 0.027893887 0.013443348 14 1 -0.000170331 -0.000344626 -0.000240105 15 1 -0.000200344 0.000477121 0.000096446 16 1 0.000223847 -0.000161170 -0.000013250 ------------------------------------------------------------------- Cartesian Forces: Max 0.031303443 RMS 0.009500335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000402( 1) 3 H 1 -0.000203( 2) 2 -0.000127( 16) 4 C 1 0.013329( 3) 3 -0.000061( 17) 2 0.000640( 30) 0 5 C 4 -0.006767( 4) 1 -0.028655( 18) 3 0.000682( 31) 0 6 H 5 -0.000298( 5) 4 -0.000130( 19) 1 0.001804( 32) 0 7 H 5 0.000302( 6) 4 -0.000818( 20) 1 0.002261( 33) 0 8 H 4 0.000084( 7) 1 0.000458( 21) 5 0.000693( 34) 0 9 H 5 0.001312( 8) 4 -0.002249( 22) 1 -0.000176( 35) 0 10 C 5 -0.001169( 9) 4 -0.127234( 23) 1 -0.070799( 36) 0 11 C 10 -0.006756( 10) 5 -0.129034( 24) 4 0.001199( 37) 0 12 H 10 -0.000293( 11) 5 -0.002063( 25) 4 -0.000466( 38) 0 13 C 11 0.013337( 12) 10 -0.028981( 26) 5 -0.066134( 39) 0 14 H 11 0.000082( 13) 10 -0.000184( 27) 5 -0.000775( 40) 0 15 H 13 -0.000402( 14) 11 0.000571( 28) 10 0.000355( 41) 0 16 H 13 -0.000196( 15) 11 0.000190( 29) 10 0.000314( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.129034391 RMS 0.032498744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 11 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.92564 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 B2 2.03891 -0.00001 0.00000 -0.00001 -0.00001 2.03890 B3 2.73156 -0.00006 0.00000 -0.00012 -0.00012 2.73144 B4 2.53803 0.00027 0.00000 0.00024 0.00024 2.53828 B5 2.02442 0.00002 0.00000 0.00002 0.00002 2.02444 B6 2.03039 0.00001 0.00000 0.00000 0.00000 2.03039 B7 2.03283 -0.00001 0.00000 -0.00001 -0.00001 2.03283 B8 4.83481 0.00018 0.00000 0.00044 0.00044 4.83525 B9 4.14866 0.00007 0.00000 0.00007 0.00007 4.14873 B10 2.53802 0.00027 0.00000 0.00025 0.00025 2.53827 B11 2.02441 0.00003 0.00000 0.00003 0.00003 2.02444 B12 2.73153 -0.00008 0.00000 -0.00012 -0.00012 2.73141 B13 2.03284 -0.00001 0.00000 -0.00001 -0.00001 2.03283 B14 2.03960 0.00000 0.00000 -0.00001 -0.00001 2.03958 B15 2.03889 0.00001 0.00000 0.00000 0.00000 2.03889 A1 1.94413 -0.00005 0.00000 0.00000 0.00000 1.94414 A2 2.01182 -0.00002 0.00000 0.00006 0.00006 2.01188 A3 2.10581 0.00002 0.00000 0.00002 0.00002 2.10584 A4 2.11793 -0.00012 0.00000 -0.00016 -0.00016 2.11777 A5 2.11553 -0.00009 0.00000 -0.00011 -0.00011 2.11543 A6 2.04768 0.00002 0.00000 0.00006 0.00006 2.04773 A7 2.15185 -0.00014 0.00000 -0.00011 -0.00011 2.15174 A8 1.72199 -0.00007 0.00000 -0.00005 -0.00005 1.72194 A9 1.72196 -0.00011 0.00000 -0.00005 -0.00005 1.72190 A10 1.55492 0.00007 0.00000 0.00010 0.00010 1.55502 A11 2.10587 0.00004 0.00000 0.00002 0.00002 2.10590 A12 2.08009 -0.00001 0.00000 -0.00005 -0.00005 2.08004 A13 2.02152 -0.00001 0.00000 0.00001 0.00001 2.02153 A14 2.01190 0.00001 0.00000 0.00005 0.00005 2.01195 D1 2.34937 0.00017 0.00000 0.00037 0.00037 2.34973 D2 0.72294 -0.00013 0.00000 -0.00027 -0.00027 0.72267 D3 -0.48257 -0.00003 0.00000 0.00001 0.00001 -0.48255 D4 2.97091 0.00017 0.00000 0.00026 0.00026 2.97117 D5 2.80582 0.00004 0.00000 0.00011 0.00011 2.80593 D6 1.15089 -0.00002 0.00000 0.00003 0.00003 1.15091 D7 1.16230 -0.00008 0.00000 0.00005 0.00005 1.16235 D8 -0.96960 -0.00002 0.00000 0.00002 0.00002 -0.96957 D9 1.15258 0.00000 0.00000 -0.00001 -0.00001 1.15256 D10 1.16227 -0.00005 0.00000 0.00005 0.00005 1.16232 D11 -1.63740 -0.00005 0.00000 -0.00009 -0.00009 -1.63748 D12 -3.24637 0.00009 0.00000 0.00011 0.00011 -3.24626 D13 0.72307 -0.00019 0.00000 -0.00029 -0.00029 0.72278 Item Value Threshold Pt 11 Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in energy=-4.201315D-08 Optimization completed. -- Optimized point # 11 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0793 -DE/DX = -0.0004 ! ! B2 1.0789 -DE/DX = -0.0002 ! ! B3 1.4454 -DE/DX = 0.0133 ! ! B4 1.3432 -DE/DX = -0.0068 ! ! B5 1.0713 -DE/DX = -0.0003 ! ! B6 1.0744 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5587 -DE/DX = 0.0013 ! ! B9 2.1954 -DE/DX = -0.0012 ! ! B10 1.3432 -DE/DX = -0.0068 ! ! B11 1.0713 -DE/DX = -0.0003 ! ! B12 1.4454 -DE/DX = 0.0133 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0793 -DE/DX = -0.0004 ! ! B15 1.0789 -DE/DX = -0.0002 ! ! A1 111.3908 -DE/DX = -0.0001 ! ! A2 115.2721 -DE/DX = -0.0001 ! ! A3 120.6557 -DE/DX = -0.0287 ! ! A4 121.3394 -DE/DX = -0.0001 ! ! A5 121.2051 -DE/DX = -0.0008 ! ! A6 117.3265 -DE/DX = 0.0005 ! ! A7 123.2855 -DE/DX = -0.0022 ! ! A8 98.6598 -DE/DX = -0.1272 ! ! A9 98.6578 -DE/DX = -0.129 ! ! A10 89.0959 -DE/DX = -0.0021 ! ! A11 120.659 -DE/DX = -0.029 ! ! A12 119.1775 -DE/DX = -0.0002 ! ! A13 115.8251 -DE/DX = 0.0006 ! ! A14 115.2764 -DE/DX = 0.0002 ! ! D1 134.6299 -DE/DX = 0.0006 ! ! D2 41.4057 -DE/DX = 0.0007 ! ! D3 -27.6484 -DE/DX = 0.0018 ! ! D4 170.2357 -DE/DX = 0.0023 ! ! D5 160.7679 -DE/DX = 0.0007 ! ! D6 65.9425 -DE/DX = -0.0002 ! ! D7 66.5975 -DE/DX = -0.0708 ! ! D8 -55.5524 -DE/DX = 0.0012 ! ! D9 66.0371 -DE/DX = -0.0005 ! ! D10 66.5959 -DE/DX = -0.0661 ! ! D11 -93.821 -DE/DX = -0.0008 ! ! D12 -185.997 -DE/DX = 0.0004 ! ! D13 41.4122 -DE/DX = 0.0003 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.54718 NET REACTION COORDINATE UP TO THIS POINT = 1.09698 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.079599( 1) 3 3 H 1 1.079310( 2) 2 111.171( 16) 4 4 C 1 1.449621( 3) 3 114.984( 17) 2 133.712( 30) 0 5 5 C 4 1.340653( 4) 1 120.684( 18) 3 41.704( 31) 0 6 6 H 5 1.071159( 5) 4 121.448( 19) 1 -26.929( 32) 0 7 7 H 5 1.074358( 6) 4 121.323( 20) 1 169.742( 33) 0 8 8 H 4 1.075691( 7) 1 117.288( 21) 5 160.934( 34) 0 9 9 H 5 2.569551( 8) 4 122.880( 22) 1 65.845( 35) 0 10 10 C 5 2.210409( 9) 4 98.359( 23) 1 66.472( 36) 0 11 11 C 10 1.340650( 10) 5 98.357( 24) 4 -55.590( 37) 0 12 12 H 10 1.071183( 11) 5 88.525( 25) 4 65.997( 38) 0 13 13 C 11 1.449617( 12) 10 120.687( 26) 5 66.471( 39) 0 14 14 H 11 1.075681( 13) 10 119.235( 27) 5 -94.097( 40) 0 15 15 H 13 1.079594( 14) 11 115.550( 28) 10 -186.633( 41) 0 16 16 H 13 1.079329( 15) 11 114.987( 29) 10 41.708( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.079599 3 1 0 1.006465 0.000000 -0.389792 4 6 0 -0.898878 0.949764 -0.625595 5 6 0 -0.886491 1.130749 -1.953917 6 1 0 -0.005056 0.948325 -2.534584 7 1 0 -1.649746 1.704308 -2.446581 8 1 0 -1.761401 1.257772 -0.061419 9 1 0 -1.584949 -0.698693 -3.617615 10 6 0 -1.626983 -0.862783 -2.556753 11 6 0 -0.707062 -1.610028 -1.930085 12 1 0 -2.563176 -0.624394 -2.093991 13 6 0 -0.643369 -1.644762 -0.482285 14 1 0 0.166745 -1.929581 -2.469934 15 1 0 0.052472 -2.356208 -0.063747 16 1 0 -1.599920 -1.695871 0.015057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079599 0.000000 3 H 1.079310 1.781034 0.000000 4 C 1.449621 2.148888 2.141959 0.000000 5 C 2.425335 3.356588 2.703399 1.340653 0.000000 6 H 2.706190 3.736531 2.553944 2.107881 1.071159 7 H 3.407651 4.249738 3.767029 2.109297 1.074358 8 H 2.165248 2.446722 3.057925 1.075691 2.088816 9 H 4.010907 5.006402 4.197909 3.484292 2.569551 10 C 3.150945 4.076092 3.517835 2.746786 2.210409 11 C 2.611007 3.485732 2.810849 2.879414 2.746747 12 H 3.368165 4.126914 4.004560 2.721038 2.431341 13 C 1.830783 2.357679 2.331469 2.611013 3.150916 14 H 3.138735 4.043547 2.958953 3.581587 3.277377 15 H 2.357654 2.619487 2.562835 3.485712 4.075937 16 H 2.331512 2.563001 3.135781 2.810921 3.517900 6 7 8 9 10 6 H 0.000000 7 H 1.812253 0.000000 8 H 3.049107 2.429169 0.000000 9 H 2.526201 2.673936 4.062687 0.000000 10 C 2.431307 2.569555 3.277425 1.074300 0.000000 11 C 2.720920 3.484285 3.581595 2.109259 1.340650 12 H 3.035053 2.526169 2.883876 1.812147 1.071183 13 C 3.368008 4.010926 3.138762 3.407626 2.425367 14 H 2.883754 4.062676 4.435979 2.429133 2.088793 15 H 4.126534 5.006320 4.043636 4.249527 3.356481 16 H 4.004502 4.198020 2.959043 3.767081 2.703512 11 12 13 14 15 11 C 0.000000 12 H 2.107960 0.000000 13 C 1.449617 2.706364 0.000000 14 H 1.075681 3.049150 2.165215 0.000000 15 H 2.148696 3.736668 1.079594 2.446386 0.000000 16 H 2.141995 2.554215 1.079329 3.057926 1.781194 16 16 H 0.000000 Interatomic angles: H2-C1-H3=111.1708 H2-C1-C4=115.5664 H3-C1-C4=114.9844 C1-C4-C5=120.6843 C4-C5-H6=121.4476 C4-C5-H7=121.3225 H6-C5-H7=115.273 C1-C4-H8=117.2876 C5-C4-H8=119.236 C4-C5-H9=122.8803 H6-C5-H9= 75.6075 H7-C5-H9= 83.6892 C4-C5-C10= 98.3587 H6-C5-C10= 88.5233 H7-C5-C10= 96.8011 H9-C5-C10= 24.5285 C5-C10-C11= 98.3567 C5-C10-H12= 88.5247 C11-C10-H12=121.4537 C10-C11-C13=120.6874 C10-C11-H14=119.2348 C13-C11-H14=117.2857 C11-C13-H15=115.5504 C11-C13-H16=114.9866 H15-C13-H16=111.1847 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882668 1.220687 -0.243202 2 1 0 -1.296516 2.119984 0.187529 3 1 0 -0.846273 1.285225 -1.319965 4 6 0 -1.412616 -0.023856 0.278017 5 6 0 -1.070736 -1.197160 -0.273186 6 1 0 -0.779892 -1.267790 -1.301682 7 1 0 -1.321982 -2.129666 0.197507 8 1 0 -1.814393 -0.009340 1.275752 9 1 0 1.322607 -2.129246 -0.197562 10 6 0 1.071093 -1.196885 0.273145 11 6 0 1.412606 -0.023443 -0.277986 12 1 0 0.780290 -1.267790 1.301658 13 6 0 0.882305 1.220938 0.243248 14 1 0 1.814374 -0.008763 -1.275712 15 1 0 1.295947 2.120186 -0.187772 16 1 0 0.845931 1.285515 1.320029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800014 4.0190586 2.4618553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6772370971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.635492977 A.U. after 10 cycles Convg = 0.6773D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007267322 -0.031505288 -0.006467541 2 1 0.000023159 -0.000406470 -0.000430583 3 1 -0.000169378 -0.000033400 0.000220388 4 6 -0.003473296 0.001793591 -0.004114088 5 6 0.009619935 0.029818046 0.011203138 6 1 -0.000533578 -0.000871588 0.000085724 7 1 0.000417978 0.001512917 0.000395945 8 1 0.000084015 0.000474485 0.000078039 9 1 -0.000490139 -0.001423957 -0.000619400 10 6 -0.008674528 -0.030809734 -0.009070659 11 6 -0.000785550 0.002554680 -0.005018272 12 1 0.000716879 0.000697722 0.000272175 13 6 0.010573197 0.028131098 0.013551469 14 1 -0.000148100 -0.000404637 -0.000232544 15 1 -0.000186881 0.000552027 0.000148556 16 1 0.000293609 -0.000079492 -0.000002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.031505288 RMS 0.009640676 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000431( 1) 3 H 1 -0.000238( 2) 2 -0.000047( 16) 4 C 1 0.013451( 3) 3 0.000004( 17) 2 0.000773( 30) 0 5 C 4 -0.006509( 4) 1 -0.029107( 18) 3 0.000633( 31) 0 6 H 5 -0.000337( 5) 4 -0.000075( 19) 1 0.001671( 32) 0 7 H 5 0.000329( 6) 4 -0.000844( 20) 1 0.002652( 33) 0 8 H 4 0.000109( 7) 1 0.000400( 21) 5 0.000782( 34) 0 9 H 5 0.001548( 8) 4 -0.002449( 22) 1 -0.000107( 35) 0 10 C 5 -0.001082( 9) 4 -0.129965( 23) 1 -0.072849( 36) 0 11 C 10 -0.006505( 10) 5 -0.131653( 24) 4 0.001110( 37) 0 12 H 10 -0.000354( 11) 5 -0.001929( 25) 4 -0.000412( 38) 0 13 C 11 0.013464( 12) 10 -0.029352( 26) 5 -0.067789( 39) 0 14 H 11 0.000117( 13) 10 -0.000097( 27) 5 -0.000839( 40) 0 15 H 13 -0.000427( 14) 11 0.000703( 28) 10 0.000454( 41) 0 16 H 13 -0.000258( 15) 11 0.000273( 29) 10 0.000169( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.131653202 RMS 0.033205986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 12 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.27981 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 B2 2.03960 -0.00001 0.00000 -0.00001 -0.00001 2.03959 B3 2.73939 -0.00005 0.00000 -0.00008 -0.00008 2.73931 B4 2.53347 0.00014 0.00000 0.00011 0.00011 2.53357 B5 2.02420 -0.00001 0.00000 -0.00002 -0.00002 2.02418 B6 2.03024 0.00003 0.00000 0.00004 0.00004 2.03028 B7 2.03276 0.00002 0.00000 0.00003 0.00003 2.03279 B8 4.85575 0.00022 0.00000 0.00048 0.00048 4.85623 B9 4.17707 0.00006 0.00000 0.00006 0.00006 4.17713 B10 2.53346 0.00012 0.00000 0.00011 0.00011 2.53357 B11 2.02424 -0.00003 0.00000 -0.00005 -0.00005 2.02420 B12 2.73938 -0.00007 0.00000 -0.00009 -0.00009 2.73929 B13 2.03274 0.00004 0.00000 0.00005 0.00005 2.03279 B14 2.04014 0.00001 0.00000 0.00001 0.00001 2.04014 B15 2.03964 -0.00003 0.00000 -0.00005 -0.00005 2.03959 A1 1.94030 -0.00002 0.00000 0.00004 0.00004 1.94034 A2 2.00686 -0.00002 0.00000 0.00003 0.00003 2.00688 A3 2.10634 0.00003 0.00000 0.00003 0.00003 2.10637 A4 2.11966 -0.00004 0.00000 -0.00006 -0.00006 2.11960 A5 2.11748 -0.00003 0.00000 -0.00004 -0.00004 2.11744 A6 2.04706 -0.00001 0.00000 0.00001 0.00001 2.04706 A7 2.14467 -0.00004 0.00000 -0.00007 -0.00007 2.14460 A8 1.71668 -0.00005 0.00000 -0.00003 -0.00003 1.71665 A9 1.71665 -0.00005 0.00000 -0.00004 -0.00004 1.71661 A10 1.54505 0.00008 0.00000 0.00009 0.00009 1.54514 A11 2.10639 0.00005 0.00000 0.00003 0.00003 2.10642 A12 2.08104 0.00002 0.00000 0.00000 0.00000 2.08104 A13 2.01673 0.00004 0.00000 0.00006 0.00006 2.01680 A14 2.00689 0.00003 0.00000 0.00005 0.00005 2.00694 D1 2.33372 0.00014 0.00000 0.00029 0.00029 2.33401 D2 0.72787 -0.00010 0.00000 -0.00022 -0.00022 0.72765 D3 -0.46999 -0.00006 0.00000 -0.00003 -0.00003 -0.47002 D4 2.96255 0.00018 0.00000 0.00026 0.00026 2.96281 D5 2.80883 0.00004 0.00000 0.00011 0.00011 2.80893 D6 1.14922 0.00001 0.00000 0.00004 0.00004 1.14925 D7 1.16016 -0.00005 0.00000 0.00004 0.00004 1.16020 D8 -0.97023 -0.00003 0.00000 0.00002 0.00002 -0.97022 D9 1.15187 0.00004 0.00000 0.00003 0.00003 1.15190 D10 1.16014 -0.00002 0.00000 0.00004 0.00004 1.16017 D11 -1.64230 -0.00004 0.00000 -0.00007 -0.00007 -1.64238 D12 -3.25737 0.00006 0.00000 0.00008 0.00008 -3.25729 D13 0.72794 -0.00012 0.00000 -0.00019 -0.00019 0.72776 Item Value Threshold Pt 12 Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in energy=-1.985013D-08 Optimization completed. -- Optimized point # 12 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0796 -DE/DX = -0.0004 ! ! B2 1.0793 -DE/DX = -0.0002 ! ! B3 1.4496 -DE/DX = 0.0135 ! ! B4 1.3407 -DE/DX = -0.0065 ! ! B5 1.0712 -DE/DX = -0.0003 ! ! B6 1.0744 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5698 -DE/DX = 0.0015 ! ! B9 2.2104 -DE/DX = -0.0011 ! ! B10 1.3407 -DE/DX = -0.0065 ! ! B11 1.0712 -DE/DX = -0.0004 ! ! B12 1.4496 -DE/DX = 0.0135 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0796 -DE/DX = -0.0004 ! ! B15 1.0793 -DE/DX = -0.0003 ! ! A1 111.173 -DE/DX = 0.0 ! ! A2 114.986 -DE/DX = 0.0 ! ! A3 120.6858 -DE/DX = -0.0291 ! ! A4 121.4444 -DE/DX = -0.0001 ! ! A5 121.3204 -DE/DX = -0.0008 ! ! A6 117.2881 -DE/DX = 0.0004 ! ! A7 122.8765 -DE/DX = -0.0024 ! ! A8 98.3567 -DE/DX = -0.13 ! ! A9 98.3546 -DE/DX = -0.1317 ! ! A10 88.5299 -DE/DX = -0.0019 ! ! A11 120.6892 -DE/DX = -0.0294 ! ! A12 119.2346 -DE/DX = -0.0001 ! ! A13 115.5541 -DE/DX = 0.0007 ! ! A14 114.9894 -DE/DX = 0.0003 ! ! D1 133.7287 -DE/DX = 0.0008 ! ! D2 41.6915 -DE/DX = 0.0006 ! ! D3 -26.9304 -DE/DX = 0.0017 ! ! D4 169.7567 -DE/DX = 0.0027 ! ! D5 160.94 -DE/DX = 0.0008 ! ! D6 65.8472 -DE/DX = -0.0001 ! ! D7 66.4746 -DE/DX = -0.0728 ! ! D8 -55.5893 -DE/DX = 0.0011 ! ! D9 65.9991 -DE/DX = -0.0004 ! ! D10 66.4729 -DE/DX = -0.0678 ! ! D11 -94.1012 -DE/DX = -0.0008 ! ! D12 -186.6287 -DE/DX = 0.0005 ! ! D13 41.6973 -DE/DX = 0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 4.89891 NET REACTION COORDINATE UP TO THIS POINT = 1.19698 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.079902( 1) 3 3 H 1 1.079662( 2) 2 110.960( 16) 4 4 C 1 1.453711( 3) 3 114.700( 17) 2 132.842( 30) 0 5 5 C 4 1.338216( 4) 1 120.718( 18) 3 41.966( 31) 0 6 6 H 5 1.070966( 5) 4 121.552( 19) 1 -26.218( 32) 0 7 7 H 5 1.074390( 6) 4 121.437( 20) 1 169.295( 33) 0 8 8 H 4 1.075763( 7) 1 117.247( 21) 5 161.118( 34) 0 9 9 H 5 2.581270( 8) 4 122.468( 22) 1 65.755( 35) 0 10 10 C 5 2.225485( 9) 4 98.052( 23) 1 66.354( 36) 0 11 11 C 10 1.338207( 10) 5 98.050( 24) 4 -55.626( 37) 0 12 12 H 10 1.070904( 11) 5 87.971( 25) 4 65.966( 38) 0 13 13 C 11 1.453695( 12) 10 120.722( 26) 5 66.352( 39) 0 14 14 H 11 1.075794( 13) 10 119.294( 27) 5 -94.385( 40) 0 15 15 H 13 1.079915( 14) 11 115.291( 28) 10 -187.257( 41) 0 16 16 H 13 1.079594( 15) 11 114.706( 29) 10 41.975( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.079902 3 1 0 1.008221 0.000000 -0.386213 4 6 0 -0.888518 0.968379 -0.621333 5 6 0 -0.869331 1.162715 -1.945223 6 1 0 0.007742 0.966788 -2.527737 7 1 0 -1.627587 1.743333 -2.437407 8 1 0 -1.748189 1.281887 -0.055696 9 1 0 -1.584849 -0.662624 -3.624249 10 6 0 -1.630581 -0.834705 -2.564576 11 6 0 -0.716359 -1.585792 -1.939385 12 1 0 -2.561444 -0.581940 -2.099345 13 6 0 -0.652773 -1.623084 -0.487560 14 1 0 0.155269 -1.911912 -2.479054 15 1 0 0.033258 -2.347494 -0.074270 16 1 0 -1.612093 -1.674746 0.004943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079902 0.000000 3 H 1.079662 1.779326 0.000000 4 C 1.453711 2.149749 2.142581 0.000000 5 C 2.427249 3.355447 2.703261 1.338216 0.000000 6 H 2.706325 3.734943 2.553774 2.106576 1.070966 7 H 3.410162 4.249672 3.767505 2.108294 1.074390 8 H 2.168525 2.447239 3.057821 1.075763 2.087320 9 H 4.010736 5.007979 4.200948 3.487486 2.581270 10 C 3.151599 4.078939 3.522112 2.752810 2.225485 11 C 2.605594 3.484824 2.810917 2.879356 2.752767 12 H 3.362573 4.123985 4.001997 2.717846 2.435327 13 C 1.816102 2.348925 2.324558 2.605599 3.151564 14 H 3.134521 4.042979 2.960222 3.582833 3.284526 15 H 2.348904 2.616093 2.560974 3.484818 4.078811 16 H 2.324573 2.561084 3.134297 2.811030 3.522219 6 7 8 9 10 6 H 0.000000 7 H 1.812591 0.000000 8 H 3.048536 2.428997 0.000000 9 H 2.528571 2.683105 4.067232 0.000000 10 C 2.435331 2.581174 3.284550 1.074528 0.000000 11 C 2.717747 3.487325 3.582811 2.108384 1.338207 12 H 3.030313 2.528491 2.883008 1.812617 1.070904 13 C 3.362445 4.010602 3.134533 3.410288 2.427271 14 H 2.882888 4.067078 4.438036 2.429034 2.087331 15 H 4.123665 5.007762 4.043056 4.249636 3.355371 16 H 4.002004 4.201021 2.960384 3.767781 2.703412 11 12 13 14 15 11 C 0.000000 12 H 2.106572 0.000000 13 C 1.453695 2.706447 0.000000 14 H 1.075794 3.048530 2.168502 0.000000 15 H 2.149597 3.735048 1.079915 2.446958 0.000000 16 H 2.142583 2.554118 1.079594 3.057786 1.779338 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.96 H2-C1-C4=115.3034 H3-C1-C4=114.7003 C1-C4-C5=120.7179 C4-C5-H6=121.5516 C4-C5-H7=121.4371 H6-C5-H7=115.3203 C1-C4-H8=117.2473 C5-C4-H8=119.2951 C4-C5-H9=122.4685 H6-C5-H9= 75.158 H7-C5-H9= 83.6005 C4-C5-C10= 98.0524 H6-C5-C10= 87.9693 H7-C5-C10= 96.669 H9-C5-C10= 24.4224 C5-C10-C11= 98.0504 C5-C10-H12= 87.9705 C11-C10-H12=121.5571 C10-C11-C13=120.7215 C10-C11-H14=119.2944 C13-C11-H14=117.2443 C11-C13-H15=115.2906 C11-C13-H16=114.7062 H15-C13-H16=110.9653 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875452 1.221586 0.242008 2 1 0 1.295019 2.119487 -0.186857 3 1 0 0.845952 1.285458 1.319375 4 6 0 1.412569 -0.025104 -0.278131 5 6 0 1.078057 -1.196971 0.274725 6 1 0 0.777599 -1.267330 1.300270 7 1 0 1.326649 -2.130057 -0.196304 8 1 0 1.815978 -0.009582 -1.275271 9 1 0 -1.327555 -2.129635 0.196446 10 6 0 -1.078537 -1.196573 -0.274719 11 6 0 -1.412554 -0.024548 0.278079 12 1 0 -0.778148 -1.267208 -1.300201 13 6 0 -0.874955 1.221924 -0.242039 14 1 0 -1.815966 -0.008823 1.275247 15 1 0 -1.294210 2.119860 0.187091 16 1 0 -0.845512 1.285950 -1.319331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785925 4.0163804 2.4602713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6632682595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.637451610 A.U. after 13 cycles Convg = 0.3672D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007747000 -0.031378006 -0.006779789 2 1 -0.000003646 -0.000482492 -0.000466460 3 1 -0.000219669 -0.000138201 0.000182130 4 6 -0.003430086 0.001609891 -0.003608860 5 6 0.009908010 0.030198631 0.011147877 6 1 -0.000494940 -0.000803653 0.000079521 7 1 0.000545768 0.001676730 0.000506236 8 1 0.000163271 0.000479661 0.000086199 9 1 -0.000583657 -0.001656196 -0.000485189 10 6 -0.009205958 -0.030890082 -0.009826558 11 6 -0.000345261 0.002387453 -0.004660398 12 1 0.000611875 0.000651590 0.000283350 13 6 0.010915704 0.028085969 0.013515422 14 1 -0.000227634 -0.000423507 -0.000175749 15 1 -0.000159950 0.000644540 0.000159256 16 1 0.000273173 0.000037672 0.000043013 ------------------------------------------------------------------- Cartesian Forces: Max 0.031378006 RMS 0.009699778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000466( 1) 3 H 1 -0.000270( 2) 2 0.000007( 16) 4 C 1 0.013425( 3) 3 0.000080( 17) 2 0.000919( 30) 0 5 C 4 -0.005969( 4) 1 -0.029279( 18) 3 0.000557( 31) 0 6 H 5 -0.000302( 5) 4 -0.000106( 19) 1 0.001546( 32) 0 7 H 5 0.000289( 6) 4 -0.000952( 20) 1 0.003031( 33) 0 8 H 4 0.000055( 7) 1 0.000361( 21) 5 0.000866( 34) 0 9 H 5 0.001649( 8) 4 -0.003781( 22) 1 -0.000101( 35) 0 10 C 5 -0.000896( 9) 4 -0.130480( 23) 1 -0.074296( 36) 0 11 C 10 -0.005956( 10) 5 -0.133168( 24) 4 0.000957( 37) 0 12 H 10 -0.000255( 11) 5 -0.001786( 25) 4 -0.000380( 38) 0 13 C 11 0.013444( 12) 10 -0.029478( 26) 5 -0.068912( 39) 0 14 H 11 0.000032( 13) 10 -0.000036( 27) 5 -0.000905( 40) 0 15 H 13 -0.000473( 14) 11 0.000762( 28) 10 0.000593( 41) 0 16 H 13 -0.000225( 15) 11 0.000332( 29) 10 -0.000052( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.133168205 RMS 0.033532165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 13 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 143.13080 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04072 -0.00001 0.00000 -0.00001 -0.00001 2.04070 B2 2.04027 0.00000 0.00000 -0.00001 -0.00001 2.04026 B3 2.74712 -0.00007 0.00000 -0.00012 -0.00012 2.74700 B4 2.52886 0.00022 0.00000 0.00020 0.00020 2.52906 B5 2.02383 0.00006 0.00000 0.00007 0.00007 2.02390 B6 2.03030 -0.00005 0.00000 -0.00007 -0.00007 2.03023 B7 2.03290 -0.00006 0.00000 -0.00008 -0.00008 2.03282 B8 4.87789 0.00010 0.00000 0.00034 0.00034 4.87824 B9 4.20556 0.00009 0.00000 0.00008 0.00008 4.20564 B10 2.52884 0.00024 0.00000 0.00021 0.00021 2.52905 B11 2.02372 0.00013 0.00000 0.00015 0.00015 2.02387 B12 2.74708 -0.00008 0.00000 -0.00011 -0.00011 2.74697 B13 2.03296 -0.00010 0.00000 -0.00012 -0.00012 2.03284 B14 2.04074 -0.00002 0.00000 -0.00003 -0.00003 2.04071 B15 2.04014 0.00006 0.00000 0.00007 0.00007 2.04021 A1 1.93662 -0.00003 0.00000 0.00002 0.00002 1.93664 A2 2.00190 0.00000 0.00000 0.00006 0.00006 2.00196 A3 2.10692 0.00001 0.00000 0.00002 0.00002 2.10695 A4 2.12148 -0.00009 0.00000 -0.00013 -0.00013 2.12135 A5 2.11948 -0.00008 0.00000 -0.00009 -0.00009 2.11939 A6 2.04635 0.00002 0.00000 0.00005 0.00005 2.04640 A7 2.13748 -0.00027 0.00000 -0.00014 -0.00014 2.13734 A8 1.71134 0.00002 0.00000 -0.00004 -0.00004 1.71130 A9 1.71130 -0.00008 0.00000 -0.00005 -0.00005 1.71125 A10 1.53538 0.00007 0.00000 0.00008 0.00008 1.53546 A11 2.10699 0.00006 0.00000 0.00003 0.00003 2.10702 A12 2.08208 -0.00002 0.00000 -0.00005 -0.00005 2.08203 A13 2.01220 0.00000 0.00000 0.00002 0.00002 2.01222 A14 2.00200 0.00003 0.00000 0.00005 0.00005 2.00205 D1 2.31854 0.00015 0.00000 0.00031 0.00031 2.31884 D2 0.73245 -0.00010 0.00000 -0.00023 -0.00023 0.73222 D3 -0.45759 -0.00004 0.00000 0.00000 0.00000 -0.45759 D4 2.95475 0.00018 0.00000 0.00027 0.00027 2.95502 D5 2.81204 0.00004 0.00000 0.00011 0.00011 2.81215 D6 1.14764 -0.00001 0.00000 0.00003 0.00003 1.14767 D7 1.15809 -0.00006 0.00000 0.00005 0.00005 1.15814 D8 -0.97086 0.00000 0.00000 0.00003 0.00003 -0.97083 D9 1.15133 0.00000 0.00000 -0.00001 -0.00001 1.15132 D10 1.15806 -0.00004 0.00000 0.00004 0.00004 1.15810 D11 -1.64732 -0.00005 0.00000 -0.00009 -0.00009 -1.64741 D12 -3.26825 0.00008 0.00000 0.00010 0.00010 -3.26815 D13 0.73261 -0.00015 0.00000 -0.00024 -0.00024 0.73237 Item Value Threshold Pt 13 Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in energy=-5.331065D-08 Optimization completed. -- Optimized point # 13 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0799 -DE/DX = -0.0005 ! ! B2 1.0797 -DE/DX = -0.0003 ! ! B3 1.4536 -DE/DX = 0.0134 ! ! B4 1.3383 -DE/DX = -0.006 ! ! B5 1.071 -DE/DX = -0.0003 ! ! B6 1.0744 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.5815 -DE/DX = 0.0016 ! ! B9 2.2255 -DE/DX = -0.0009 ! ! B10 1.3383 -DE/DX = -0.006 ! ! B11 1.071 -DE/DX = -0.0003 ! ! B12 1.4536 -DE/DX = 0.0134 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0799 -DE/DX = -0.0005 ! ! B15 1.0796 -DE/DX = -0.0002 ! ! A1 110.9611 -DE/DX = 0.0 ! ! A2 114.7039 -DE/DX = 0.0001 ! ! A3 120.7191 -DE/DX = -0.0293 ! ! A4 121.5443 -DE/DX = -0.0001 ! ! A5 121.4322 -DE/DX = -0.001 ! ! A6 117.2501 -DE/DX = 0.0004 ! ! A7 122.4603 -DE/DX = -0.0038 ! ! A8 98.0501 -DE/DX = -0.1305 ! ! A9 98.0477 -DE/DX = -0.1332 ! ! A10 87.9754 -DE/DX = -0.0018 ! ! A11 120.7233 -DE/DX = -0.0295 ! ! A12 119.2917 -DE/DX = 0.0 ! ! A13 115.2919 -DE/DX = 0.0008 ! ! A14 114.7093 -DE/DX = 0.0003 ! ! D1 132.8599 -DE/DX = 0.0009 ! ! D2 41.9533 -DE/DX = 0.0006 ! ! D3 -26.2181 -DE/DX = 0.0015 ! ! D4 169.3102 -DE/DX = 0.003 ! ! D5 161.1245 -DE/DX = 0.0009 ! ! D6 65.7564 -DE/DX = -0.0001 ! ! D7 66.3564 -DE/DX = -0.0743 ! ! D8 -55.6243 -DE/DX = 0.001 ! ! D9 65.966 -DE/DX = -0.0004 ! ! D10 66.3544 -DE/DX = -0.0689 ! ! D11 -94.3898 -DE/DX = -0.0009 ! ! D12 -187.2511 -DE/DX = 0.0006 ! ! D13 41.9618 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.89994 NET REACTION COORDINATE UP TO THIS POINT = 1.29697 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.080162( 1) 3 3 H 1 1.080009( 2) 2 110.749( 16) 4 4 C 1 1.457627( 3) 3 114.429( 17) 2 132.012( 30) 0 5 5 C 4 1.336124( 4) 1 120.753( 18) 3 42.199( 31) 0 6 6 H 5 1.071010( 5) 4 121.630( 19) 1 -25.504( 32) 0 7 7 H 5 1.074141( 6) 4 121.535( 20) 1 168.881( 33) 0 8 8 H 4 1.075530( 7) 1 117.219( 21) 5 161.316( 34) 0 9 9 H 5 2.593082( 8) 4 122.026( 22) 1 65.666( 35) 0 10 10 C 5 2.240664( 9) 4 97.741( 23) 1 66.241( 36) 0 11 11 C 10 1.336132( 10) 5 97.737( 24) 4 -55.655( 37) 0 12 12 H 10 1.071185( 11) 5 87.425( 25) 4 65.929( 38) 0 13 13 C 11 1.457614( 12) 10 120.759( 26) 5 66.238( 39) 0 14 14 H 11 1.075455( 13) 10 119.341( 27) 5 -94.686( 40) 0 15 15 H 13 1.080129( 14) 11 115.028( 28) 10 -187.865( 41) 0 16 16 H 13 1.080163( 15) 11 114.433( 29) 10 42.208( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080162 3 1 0 1.009961 0.000000 -0.382620 4 6 0 -0.878403 0.986063 -0.617061 5 6 0 -0.852321 1.193418 -1.936739 6 1 0 0.020618 0.984412 -2.520995 7 1 0 -1.605504 1.780818 -2.428121 8 1 0 -1.735110 1.304771 -0.050279 9 1 0 -1.584020 -0.629246 -3.629841 10 6 0 -1.633361 -0.808247 -2.572262 11 6 0 -0.724217 -1.562557 -1.947984 12 1 0 -2.559288 -0.541679 -2.104246 13 6 0 -0.660903 -1.601964 -0.492279 14 1 0 0.144902 -1.894823 -2.487275 15 1 0 0.015652 -2.338395 -0.084086 16 1 0 -1.623231 -1.654057 -0.004463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.080009 1.777569 0.000000 4 C 1.457627 2.150460 2.143175 0.000000 5 C 2.429333 3.354458 2.703263 1.336124 0.000000 6 H 2.706457 3.733340 2.553530 2.105518 1.071010 7 H 3.412437 4.249354 3.767764 2.107190 1.074141 8 H 2.171535 2.447638 3.057498 1.075530 2.085773 9 H 4.010089 5.008912 4.203467 3.490553 2.593082 10 C 3.152406 4.081830 3.526322 2.759044 2.240664 11 C 2.600138 3.483640 2.810574 2.879339 2.758974 12 H 3.357264 4.121143 3.999619 2.714975 2.439744 13 C 1.801505 2.340011 2.317348 2.600146 3.152343 14 H 3.130158 4.042024 2.961124 3.583903 3.291622 15 H 2.339958 2.612242 2.558488 3.483592 4.081593 16 H 2.317499 2.558749 3.132508 2.810744 3.526486 6 7 8 9 10 6 H 0.000000 7 H 1.813053 0.000000 8 H 3.047893 2.428488 0.000000 9 H 2.531460 2.693139 4.071426 0.000000 10 C 2.439652 2.593223 3.291747 1.073754 0.000000 11 C 2.714806 3.490753 3.583959 2.106887 1.336132 12 H 3.026309 2.531519 2.882261 1.812803 1.071185 13 C 3.357008 4.010357 3.130238 3.412128 2.429401 14 H 2.882114 4.071580 4.439685 2.428233 2.085687 15 H 4.120630 5.009047 4.042149 4.248825 3.354343 16 H 3.999587 4.203902 2.961297 3.767644 2.703533 11 12 13 14 15 11 C 0.000000 12 H 2.105729 0.000000 13 C 1.457614 2.706752 0.000000 14 H 1.075455 3.048008 2.171427 0.000000 15 H 2.150220 3.733570 1.080129 2.447197 0.000000 16 H 2.143332 2.553953 1.080163 3.057550 1.777806 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.749 H2-C1-C4=115.0452 H3-C1-C4=114.4289 C1-C4-C5=120.7534 C4-C5-H6=121.6298 C4-C5-H7=121.5346 H6-C5-H7=115.3838 C1-C4-H8=117.2189 C5-C4-H8=119.3442 C4-C5-H9=122.0259 H6-C5-H9= 74.7301 H7-C5-H9= 83.5596 C4-C5-C10= 97.7412 H6-C5-C10= 87.4237 H7-C5-C10= 96.5664 H9-C5-C10= 24.2906 C5-C10-C11= 97.7372 C5-C10-H12= 87.4251 C11-C10-H12=121.6353 C10-C11-C13=120.7594 C10-C11-H14=119.3412 C13-C11-H14=117.2157 C11-C13-H15=115.0277 C11-C13-H16=114.4329 H15-C13-H16=110.7618 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868116 1.222543 -0.240746 2 1 0 -1.292966 2.119159 0.186258 3 1 0 -0.845129 1.285833 -1.318653 4 6 0 -1.412518 -0.026000 0.278333 5 6 0 -1.085590 -1.196774 -0.276313 6 1 0 -0.775657 -1.266678 -1.299112 7 1 0 -1.332173 -2.130005 0.194916 8 1 0 -1.817533 -0.009543 1.274554 9 1 0 1.332601 -2.129404 -0.194919 10 6 0 1.085878 -1.196612 0.276223 11 6 0 1.412505 -0.025685 -0.278299 12 1 0 0.775932 -1.266825 1.299180 13 6 0 0.867840 1.222726 0.240787 14 1 0 1.817488 -0.009071 -1.274450 15 1 0 1.292539 2.119223 -0.186531 16 1 0 0.844904 1.286121 1.318844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771070 4.0133231 2.4585543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6485631453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.639417840 A.U. after 13 cycles Convg = 0.3426D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008109076 -0.030948751 -0.007040388 2 1 -0.000036289 -0.000558742 -0.000470699 3 1 -0.000276973 -0.000230215 0.000134315 4 6 -0.003182230 0.001379938 -0.003376003 5 6 0.010398088 0.030167060 0.011228355 6 1 -0.000598525 -0.000664336 0.000145487 7 1 0.000548091 0.001952328 0.000497989 8 1 0.000068803 0.000539589 0.000225457 9 1 -0.000664866 -0.001755490 -0.001086365 10 6 -0.009881891 -0.030881605 -0.009485268 11 6 -0.000335249 0.002410590 -0.004192583 12 1 0.000845237 0.000486392 0.000096092 13 6 0.010894520 0.027825066 0.013382463 14 1 -0.000028613 -0.000550258 -0.000269521 15 1 -0.000102224 0.000684288 0.000223316 16 1 0.000461197 0.000144145 -0.000012646 ------------------------------------------------------------------- Cartesian Forces: Max 0.030948751 RMS 0.009672394 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000471( 1) 3 H 1 -0.000307( 2) 2 0.000074( 16) 4 C 1 0.013272( 3) 3 0.000136( 17) 2 0.001067( 30) 0 5 C 4 -0.005545( 4) 1 -0.029213( 18) 3 0.000489( 31) 0 6 H 5 -0.000438( 5) 4 -0.000069( 19) 1 0.001366( 32) 0 7 H 5 0.000456( 6) 4 -0.000992( 20) 1 0.003423( 33) 0 8 H 4 0.000224( 7) 1 0.000287( 21) 5 0.000951( 34) 0 9 H 5 0.002131( 8) 4 -0.001979( 22) 1 -0.000075( 35) 0 10 C 5 -0.000679( 9) 4 -0.132838( 23) 1 -0.075011( 36) 0 11 C 10 -0.005551( 10) 5 -0.133377( 24) 4 0.000902( 37) 0 12 H 10 -0.000568( 11) 5 -0.001584( 25) 4 -0.000323( 38) 0 13 C 11 0.013289( 12) 10 -0.029333( 26) 5 -0.069328( 39) 0 14 H 11 0.000282( 13) 10 0.000063( 27) 5 -0.000963( 40) 0 15 H 13 -0.000446( 14) 11 0.000876( 28) 10 0.000705( 41) 0 16 H 13 -0.000424( 15) 11 0.000401( 29) 10 -0.000233( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.133377434 RMS 0.033816689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 14 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.96884 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04121 0.00002 0.00000 0.00002 0.00002 2.04123 B2 2.04092 -0.00001 0.00000 -0.00002 -0.00002 2.04090 B3 2.75452 -0.00008 0.00000 -0.00011 -0.00011 2.75440 B4 2.52491 0.00017 0.00000 0.00012 0.00012 2.52503 B5 2.02392 -0.00012 0.00000 -0.00016 -0.00016 2.02376 B6 2.02983 0.00017 0.00000 0.00022 0.00022 2.03005 B7 2.03246 0.00018 0.00000 0.00023 0.00023 2.03268 B8 4.90022 0.00049 0.00000 0.00082 0.00082 4.90104 B9 4.23424 0.00009 0.00000 0.00007 0.00007 4.23431 B10 2.52492 0.00009 0.00000 0.00010 0.00010 2.52503 B11 2.02425 -0.00031 0.00000 -0.00040 -0.00040 2.02385 B12 2.75449 -0.00011 0.00000 -0.00012 -0.00012 2.75438 B13 2.03232 0.00026 0.00000 0.00033 0.00033 2.03265 B14 2.04115 0.00005 0.00000 0.00007 0.00007 2.04121 B15 2.04121 -0.00018 0.00000 -0.00024 -0.00024 2.04097 A1 1.93293 -0.00002 0.00000 0.00004 0.00004 1.93298 A2 1.99716 -0.00001 0.00000 0.00005 0.00005 1.99721 A3 2.10754 0.00006 0.00000 0.00003 0.00003 2.10758 A4 2.12284 -0.00005 0.00000 -0.00007 -0.00007 2.12277 A5 2.12118 -0.00005 0.00000 -0.00006 -0.00006 2.12112 A6 2.04586 -0.00001 0.00000 0.00001 0.00001 2.04586 A7 2.12975 0.00035 0.00000 0.00003 0.00003 2.12978 A8 1.70591 -0.00019 0.00000 -0.00005 -0.00005 1.70585 A9 1.70584 0.00000 0.00000 -0.00004 -0.00004 1.70580 A10 1.52586 0.00011 0.00000 0.00013 0.00013 1.52598 A11 2.10765 0.00002 0.00000 0.00002 0.00002 2.10767 A12 2.08290 0.00003 0.00000 0.00001 0.00001 2.08291 A13 2.00761 0.00004 0.00000 0.00006 0.00006 2.00768 A14 1.99723 0.00003 0.00000 0.00006 0.00006 1.99729 D1 2.30405 0.00015 0.00000 0.00033 0.00033 2.30438 D2 0.73652 -0.00011 0.00000 -0.00024 -0.00024 0.73628 D3 -0.44512 -0.00007 0.00000 -0.00004 -0.00004 -0.44516 D4 2.94753 0.00021 0.00000 0.00029 0.00029 2.94782 D5 2.81549 0.00006 0.00000 0.00012 0.00012 2.81561 D6 1.14609 0.00001 0.00000 0.00004 0.00004 1.14614 D7 1.15613 -0.00001 0.00000 0.00006 0.00006 1.15619 D8 -0.97137 -0.00006 0.00000 0.00000 0.00000 -0.97137 D9 1.15068 0.00006 0.00000 0.00005 0.00005 1.15073 D10 1.15607 0.00004 0.00000 0.00007 0.00007 1.15614 D11 -1.65258 -0.00003 0.00000 -0.00006 -0.00006 -1.65263 D12 -3.27886 0.00007 0.00000 0.00010 0.00010 -3.27877 D13 0.73666 -0.00014 0.00000 -0.00023 -0.00023 0.73643 Item Value Threshold Pt 14 Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in energy=-2.177024D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.080173( 1) 3 3 H 1 1.079996( 2) 2 110.752( 16) 4 4 C 1 1.457566( 3) 3 114.432( 17) 2 132.031( 30) 0 5 5 C 4 1.336188( 4) 1 120.755( 18) 3 42.186( 31) 0 6 6 H 5 1.070927( 5) 4 121.626( 19) 1 -25.506( 32) 0 7 7 H 5 1.074258( 6) 4 121.531( 20) 1 168.898( 33) 0 8 8 H 4 1.075650( 7) 1 117.219( 21) 5 161.322( 34) 0 9 9 H 5 2.593519( 8) 4 122.028( 22) 1 65.669( 35) 0 10 10 C 5 2.240702( 9) 4 97.738( 23) 1 66.245( 36) 0 11 11 C 10 1.336187( 10) 5 97.735( 24) 4 -55.655( 37) 0 12 12 H 10 1.070975( 11) 5 87.432( 25) 4 65.932( 38) 0 13 13 C 11 1.457553( 12) 10 120.760( 26) 5 66.242( 39) 0 14 14 H 11 1.075632( 13) 10 119.342( 27) 5 -94.689( 40) 0 15 15 H 13 1.080164( 14) 11 115.031( 28) 10 -187.860( 41) 0 16 16 H 13 1.080034( 15) 11 114.436( 29) 10 42.194( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080173 3 1 0 1.009933 0.000000 -0.382660 4 6 0 -0.878560 0.985709 -0.617260 5 6 0 -0.852446 1.192910 -1.937028 6 1 0 0.020561 0.984078 -2.521093 7 1 0 -1.605710 1.780348 -2.428495 8 1 0 -1.735432 1.304411 -0.050497 9 1 0 -1.583771 -0.630384 -3.630280 10 6 0 -1.633079 -0.809058 -2.572233 11 6 0 -0.723743 -1.563064 -1.947750 12 1 0 -2.558961 -0.542741 -2.104468 13 6 0 -0.660507 -1.602250 -0.492096 14 1 0 0.145590 -1.895340 -2.487042 15 1 0 0.016293 -2.338385 -0.083685 16 1 0 -1.622714 -1.654298 -0.004323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080173 0.000000 3 H 1.079996 1.777595 0.000000 4 C 1.457566 2.150528 2.143143 0.000000 5 C 2.429357 3.354579 2.703248 1.336188 0.000000 6 H 2.706426 3.733356 2.553461 2.105469 1.070927 7 H 3.412555 4.249553 3.767847 2.107314 1.074258 8 H 2.171581 2.447780 3.057589 1.075650 2.085928 9 H 4.010567 5.009399 4.203774 3.491041 2.593519 10 C 3.152444 4.081861 3.526232 2.759059 2.240702 11 C 2.600135 3.483575 2.810393 2.879308 2.758999 12 H 3.357326 4.121261 3.999524 2.715087 2.439819 13 C 1.801564 2.339980 2.317229 2.600143 3.152393 14 H 3.130317 4.042095 2.961051 3.584050 3.291790 15 H 2.339939 2.612064 2.558271 3.483542 4.081621 16 H 2.317309 2.558522 3.132199 2.810533 3.526366 6 7 8 9 10 6 H 0.000000 7 H 1.813113 0.000000 8 H 3.047945 2.428625 0.000000 9 H 2.531929 2.693770 4.072012 0.000000 10 C 2.439769 2.593537 3.291866 1.074159 0.000000 11 C 2.714893 3.491044 3.584062 2.107237 1.336187 12 H 3.026332 2.531882 2.882529 1.812948 1.070975 13 C 3.357048 4.010613 3.130360 3.412496 2.429407 14 H 2.882333 4.071998 4.439979 2.428538 2.085889 15 H 4.120647 5.009291 4.042229 4.249212 3.354421 16 H 3.999439 4.204010 2.961216 3.767954 2.703461 11 12 13 14 15 11 C 0.000000 12 H 2.105622 0.000000 13 C 1.457553 2.706737 0.000000 14 H 1.075632 3.048030 2.171521 0.000000 15 H 2.150235 3.733609 1.080164 2.447269 0.000000 16 H 2.143217 2.553963 1.080034 3.057596 1.777813 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.7515 H2-C1-C4=115.0549 H3-C1-C4=114.4316 C1-C4-C5=120.7552 C4-C5-H6=121.626 C4-C5-H7=121.5314 H6-C5-H7=115.3869 C1-C4-H8=117.2192 C5-C4-H8=119.344 C4-C5-H9=122.0276 H6-C5-H9= 74.7346 H7-C5-H9= 83.5706 C4-C5-C10= 97.7381 H6-C5-C10= 87.4305 H7-C5-C10= 96.5799 H9-C5-C10= 24.2954 C5-C10-C11= 97.735 C5-C10-H12= 87.4322 C11-C10-H12=121.6374 C10-C11-C13=120.7604 C10-C11-H14=119.3417 C13-C11-H14=117.2162 C11-C13-H15=115.0313 C11-C13-H16=114.4364 H15-C13-H16=110.7697 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868274 1.222455 -0.240729 2 1 0 -1.293073 2.119131 0.186230 3 1 0 -0.845092 1.285716 -1.318622 4 6 0 -1.412507 -0.026102 0.278324 5 6 0 -1.085482 -1.196910 -0.276350 6 1 0 -0.775641 -1.266725 -1.299096 7 1 0 -1.332256 -2.130233 0.194863 8 1 0 -1.817641 -0.009683 1.274627 9 1 0 1.333157 -2.129597 -0.194972 10 6 0 1.086001 -1.196512 0.276287 11 6 0 1.412492 -0.025502 -0.278271 12 1 0 0.776209 -1.266790 1.299067 13 6 0 0.867746 1.222810 0.240794 14 1 0 1.817614 -0.008842 -1.274555 15 1 0 1.292247 2.119410 -0.186595 16 1 0 0.844613 1.286181 1.318720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769699 4.0132302 2.4584813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6447604511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.639418515 A.U. after 8 cycles Convg = 0.2525D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008081399 -0.030977947 -0.007037194 2 1 -0.000040161 -0.000543846 -0.000482616 3 1 -0.000266416 -0.000215621 0.000139026 4 6 -0.003261273 0.001439089 -0.003379690 5 6 0.010283986 0.030211914 0.011288863 6 1 -0.000554528 -0.000680719 0.000102946 7 1 0.000604258 0.001891247 0.000532396 8 1 0.000136897 0.000512839 0.000175838 9 1 -0.000669288 -0.001795818 -0.000786887 10 6 -0.009688612 -0.030901693 -0.009814649 11 6 -0.000266990 0.002383277 -0.004306495 12 1 0.000712382 0.000535400 0.000166911 13 6 0.010973563 0.027831575 0.013370631 14 1 -0.000135456 -0.000505524 -0.000205342 15 1 -0.000128282 0.000695425 0.000210374 16 1 0.000381320 0.000120405 0.000025889 ------------------------------------------------------------------- Cartesian Forces: Max 0.030977947 RMS 0.009682320 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000483( 1) 3 H 1 -0.000298( 2) 2 0.000082( 16) 4 C 1 0.013281( 3) 3 0.000138( 17) 2 0.001038( 30) 0 5 C 4 -0.005611( 4) 1 -0.029223( 18) 3 0.000505( 31) 0 6 H 5 -0.000375( 5) 4 -0.000050( 19) 1 0.001378( 32) 0 7 H 5 0.000367( 6) 4 -0.000983( 20) 1 0.003398( 33) 0 8 H 4 0.000136( 7) 1 0.000292( 21) 5 0.000946( 34) 0 9 H 5 0.001965( 8) 4 -0.003217( 22) 1 -0.000069( 35) 0 10 C 5 -0.000629( 9) 4 -0.131486( 23) 1 -0.074920( 36) 0 11 C 10 -0.005608( 10) 5 -0.133282( 24) 4 0.000954( 37) 0 12 H 10 -0.000410( 11) 5 -0.001605( 25) 4 -0.000321( 38) 0 13 C 11 0.013306( 12) 10 -0.029341( 26) 5 -0.069247( 39) 0 14 H 11 0.000150( 13) 10 0.000055( 27) 5 -0.000959( 40) 0 15 H 13 -0.000475( 14) 11 0.000871( 28) 10 0.000684( 41) 0 16 H 13 -0.000334( 15) 11 0.000397( 29) 10 -0.000197( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.133281783 RMS 0.033675734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 14 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.41253 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 B2 2.04090 0.00000 0.00000 0.00000 0.00000 2.04090 B3 2.75440 0.00000 0.00000 0.00000 0.00000 2.75440 B4 2.52503 -0.00002 0.00000 -0.00001 -0.00001 2.52502 B5 2.02376 0.00000 0.00000 0.00000 0.00000 2.02376 B6 2.03005 0.00000 -0.00001 0.00000 0.00000 2.03005 B7 2.03268 0.00000 -0.00001 0.00000 0.00000 2.03268 B8 4.90104 0.00000 -0.00003 0.00003 0.00000 4.90104 B9 4.23431 0.00000 -0.00001 0.00000 -0.00001 4.23430 B10 2.52503 -0.00002 0.00000 -0.00001 -0.00001 2.52502 B11 2.02385 0.00000 0.00001 0.00000 0.00001 2.02386 B12 2.75438 0.00000 0.00000 0.00000 0.00000 2.75438 B13 2.03265 0.00000 -0.00001 0.00000 -0.00001 2.03264 B14 2.04121 0.00000 0.00000 0.00000 0.00000 2.04121 B15 2.04097 0.00000 0.00001 0.00000 0.00001 2.04097 A1 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A2 1.99721 0.00000 0.00000 0.00000 0.00000 1.99721 A3 2.10758 0.00000 0.00000 0.00000 0.00000 2.10758 A4 2.12277 0.00001 0.00000 0.00001 0.00001 2.12278 A5 2.12112 0.00001 0.00000 0.00000 0.00001 2.12113 A6 2.04586 0.00000 0.00000 0.00000 0.00000 2.04586 A7 2.12978 -0.00001 0.00000 0.00000 0.00000 2.12978 A8 1.70585 0.00001 0.00000 0.00000 0.00000 1.70586 A9 1.70580 0.00000 0.00000 0.00000 0.00000 1.70580 A10 1.52598 0.00000 0.00000 0.00000 0.00000 1.52598 A11 2.10767 0.00000 0.00000 0.00000 0.00000 2.10767 A12 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 A13 2.00768 0.00000 0.00000 0.00000 0.00000 2.00768 A14 1.99729 0.00000 0.00000 0.00000 0.00000 1.99729 D1 2.30438 -0.00001 0.00000 -0.00001 -0.00002 2.30436 D2 0.73628 0.00001 0.00000 0.00001 0.00001 0.73629 D3 -0.44516 0.00000 0.00000 0.00000 -0.00001 -0.44517 D4 2.94782 0.00000 0.00000 0.00000 0.00000 2.94782 D5 2.81561 0.00000 0.00000 0.00000 0.00000 2.81560 D6 1.14614 0.00000 0.00000 0.00000 0.00000 1.14614 D7 1.15619 0.00001 0.00000 0.00000 0.00000 1.15619 D8 -0.97137 0.00000 0.00000 0.00000 0.00000 -0.97137 D9 1.15073 0.00000 0.00000 0.00001 0.00001 1.15074 D10 1.15614 0.00000 0.00000 0.00000 0.00000 1.15614 D11 -1.65263 0.00000 0.00000 0.00000 0.00000 -1.65263 D12 -3.27877 -0.00001 0.00000 -0.00001 -0.00001 -3.27877 D13 0.73643 0.00001 0.00000 0.00001 0.00001 0.73645 Item Value Threshold Pt 14 Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in energy=-2.215542D-10 Optimization completed. -- Optimized point # 14 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0802 -DE/DX = -0.0005 ! ! B2 1.08 -DE/DX = -0.0003 ! ! B3 1.4576 -DE/DX = 0.0133 ! ! B4 1.3362 -DE/DX = -0.0056 ! ! B5 1.0709 -DE/DX = -0.0004 ! ! B6 1.0743 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0001 ! ! B8 2.5935 -DE/DX = 0.002 ! ! B9 2.2407 -DE/DX = -0.0006 ! ! B10 1.3362 -DE/DX = -0.0056 ! ! B11 1.071 -DE/DX = -0.0004 ! ! B12 1.4576 -DE/DX = 0.0133 ! ! B13 1.0756 -DE/DX = 0.0001 ! ! B14 1.0802 -DE/DX = -0.0005 ! ! B15 1.08 -DE/DX = -0.0003 ! ! A1 110.7516 -DE/DX = 0.0001 ! ! A2 114.4314 -DE/DX = 0.0001 ! ! A3 120.7552 -DE/DX = -0.0292 ! ! A4 121.6266 -DE/DX = -0.0001 ! ! A5 121.5317 -DE/DX = -0.001 ! ! A6 117.2191 -DE/DX = 0.0003 ! ! A7 122.0277 -DE/DX = -0.0032 ! ! A8 97.7383 -DE/DX = -0.1315 ! ! A9 97.7351 -DE/DX = -0.1333 ! ! A10 87.4322 -DE/DX = -0.0016 ! ! A11 120.7604 -DE/DX = -0.0293 ! ! A12 119.3418 -DE/DX = 0.0001 ! ! A13 115.0315 -DE/DX = 0.0009 ! ! A14 114.4364 -DE/DX = 0.0004 ! ! D1 132.03 -DE/DX = 0.001 ! ! D2 42.1864 -DE/DX = 0.0005 ! ! D3 -25.5061 -DE/DX = 0.0014 ! ! D4 168.8976 -DE/DX = 0.0034 ! ! D5 161.3222 -DE/DX = 0.0009 ! ! D6 65.6689 -DE/DX = -0.0001 ! ! D7 66.2446 -DE/DX = -0.0749 ! ! D8 -55.6554 -DE/DX = 0.001 ! ! D9 65.9324 -DE/DX = -0.0003 ! ! D10 66.2419 -DE/DX = -0.0692 ! ! D11 -94.6888 -DE/DX = -0.001 ! ! D12 -187.8599 -DE/DX = 0.0007 ! ! D13 42.1953 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.42686 NET REACTION COORDINATE UP TO THIS POINT = 1.39697 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.080459( 1) 3 3 H 1 1.080339( 2) 2 110.544( 16) 4 4 C 1 1.461489( 3) 3 114.158( 17) 2 131.199( 30) 0 5 5 C 4 1.333983( 4) 1 120.792( 18) 3 42.421( 31) 0 6 6 H 5 1.070751( 5) 4 121.714( 19) 1 -24.797( 32) 0 7 7 H 5 1.074304( 6) 4 121.634( 20) 1 168.486( 33) 0 8 8 H 4 1.075729( 7) 1 117.185( 21) 5 161.520( 34) 0 9 9 H 5 2.605843( 8) 4 121.605( 22) 1 65.583( 35) 0 10 10 C 5 2.255851( 9) 4 97.426( 23) 1 66.133( 36) 0 11 11 C 10 1.333976( 10) 5 97.423( 24) 4 -55.689( 37) 0 12 12 H 10 1.070694( 11) 5 86.891( 25) 4 65.903( 38) 0 13 13 C 11 1.461472( 12) 10 120.797( 26) 5 66.131( 39) 0 14 14 H 11 1.075755( 13) 10 119.396( 27) 5 -94.986( 40) 0 15 15 H 13 1.080471( 14) 11 114.774( 28) 10 -188.470( 41) 0 16 16 H 13 1.080288( 15) 11 114.164( 29) 10 42.431( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080459 3 1 0 1.011635 0.000000 -0.379113 4 6 0 -0.868302 1.003357 -0.612598 5 6 0 -0.835378 1.223506 -1.927878 6 1 0 0.032833 1.001987 -2.514092 7 1 0 -1.583694 1.817946 -2.418584 8 1 0 -1.722269 1.327228 -0.044230 9 1 0 -1.583326 -0.596495 -3.636267 10 6 0 -1.636110 -0.782299 -2.579368 11 6 0 -0.731846 -1.539542 -1.956165 12 1 0 -2.556308 -0.502436 -2.108948 13 6 0 -0.668615 -1.581039 -0.496651 14 1 0 0.135229 -1.878101 -2.495430 15 1 0 -0.001439 -2.329190 -0.093458 16 1 0 -1.633427 -1.633594 -0.013539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080459 0.000000 3 H 1.080339 1.775882 0.000000 4 C 1.461489 2.151074 2.143689 0.000000 5 C 2.431365 3.353344 2.703164 1.333983 0.000000 6 H 2.706606 3.731736 2.553461 2.104216 1.070751 7 H 3.415050 4.249273 3.768303 2.106402 1.074304 8 H 2.174787 2.447993 3.057435 1.075729 2.084578 9 H 4.010631 5.011011 4.206979 3.494761 2.605843 10 C 3.153091 4.084505 3.530391 2.765191 2.255851 11 C 2.594681 3.482366 2.810162 2.879258 2.765132 12 H 3.351837 4.118188 3.996872 2.712165 2.444026 13 C 1.787007 2.331095 2.310138 2.594691 3.153045 14 H 3.126135 4.041353 2.962119 3.585378 3.299115 15 H 2.331065 2.608296 2.555982 3.482360 4.084385 16 H 2.310172 2.556080 3.130276 2.810302 3.530523 6 7 8 9 10 6 H 0.000000 7 H 1.813304 0.000000 8 H 3.047357 2.428491 0.000000 9 H 2.535033 2.704122 4.077099 0.000000 10 C 2.444035 2.605739 3.299159 1.074404 0.000000 11 C 2.712082 3.494596 3.585359 2.106442 1.333976 12 H 3.021768 2.534960 2.882074 1.813352 1.070694 13 C 3.351734 4.010524 3.126162 3.415145 2.431408 14 H 2.881968 4.076931 4.442163 2.428468 2.084579 15 H 4.117934 5.010837 4.041419 4.249246 3.353322 16 H 3.996933 4.207118 2.962313 3.768586 2.703366 11 12 13 14 15 11 C 0.000000 12 H 2.104185 0.000000 13 C 1.461472 2.706709 0.000000 14 H 1.075755 3.047327 2.174748 0.000000 15 H 2.150980 3.731834 1.080471 2.447781 0.000000 16 H 2.143709 2.553814 1.080288 3.057403 1.775846 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.5436 H2-C1-C4=114.7816 H3-C1-C4=114.1575 C1-C4-C5=120.7917 C4-C5-H6=121.7136 C4-C5-H7=121.6337 H6-C5-H7=115.417 C1-C4-H8=117.1854 C5-C4-H8=119.3968 C4-C5-H9=121.605 H6-C5-H9= 74.2949 H7-C5-H9= 83.5159 C4-C5-C10= 97.4263 H6-C5-C10= 86.8903 H7-C5-C10= 96.4785 H9-C5-C10= 24.1841 C5-C10-C11= 97.4234 C5-C10-H12= 86.8911 C11-C10-H12=121.716 C10-C11-C13=120.797 C10-C11-H14=119.3955 C13-C11-H14=117.1814 C11-C13-H15=114.774 C11-C13-H16=114.1639 H15-C13-H16=110.5432 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861057 1.223288 0.239544 2 1 0 1.291289 2.118518 -0.185727 3 1 0 0.844487 1.285977 1.317936 4 6 0 1.412452 -0.027136 -0.278483 5 6 0 1.092904 -1.196694 0.277874 6 1 0 0.773757 -1.266423 1.297576 7 1 0 1.337630 -2.130495 -0.193564 8 1 0 1.819283 -0.009673 -1.274162 9 1 0 -1.338616 -2.129994 0.193712 10 6 0 -1.093420 -1.196275 -0.277873 11 6 0 -1.412434 -0.026550 0.278423 12 1 0 -0.774332 -1.266242 -1.297517 13 6 0 -0.860528 1.223650 -0.239555 14 1 0 -1.819266 -0.008877 1.274126 15 1 0 -1.290393 2.118972 0.185924 16 1 0 -0.844027 1.286539 -1.317884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5758132 4.0099957 2.4567600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6328329896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.641376319 A.U. after 13 cycles Convg = 0.3245D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008429004 -0.030222854 -0.007201226 2 1 -0.000058835 -0.000643179 -0.000501998 3 1 -0.000330719 -0.000343900 0.000081037 4 6 -0.003168190 0.001155636 -0.002728000 5 6 0.010429108 0.030250263 0.010977399 6 1 -0.000485544 -0.000584292 0.000105800 7 1 0.000745364 0.002073224 0.000660254 8 1 0.000222925 0.000507293 0.000190853 9 1 -0.000783414 -0.002048771 -0.000656208 10 6 -0.010136918 -0.030532887 -0.010500562 11 6 0.000265041 0.002112523 -0.003792305 12 1 0.000561658 0.000471470 0.000163643 13 6 0.011098547 0.027265947 0.013034849 14 1 -0.000216876 -0.000524959 -0.000135654 15 1 -0.000074908 0.000788464 0.000226663 16 1 0.000361765 0.000276022 0.000075454 ------------------------------------------------------------------- Cartesian Forces: Max 0.030532887 RMS 0.009589883 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000502( 1) 3 H 1 -0.000338( 2) 2 0.000120( 16) 4 C 1 0.012992( 3) 3 0.000207( 17) 2 0.001230( 30) 0 5 C 4 -0.004850( 4) 1 -0.028876( 18) 3 0.000384( 31) 0 6 H 5 -0.000331( 5) 4 -0.000092( 19) 1 0.001189( 32) 0 7 H 5 0.000326( 6) 4 -0.001101( 20) 1 0.003822( 33) 0 8 H 4 0.000077( 7) 1 0.000230( 21) 5 0.001030( 34) 0 9 H 5 0.002086( 8) 4 -0.004646( 22) 1 -0.000042( 35) 0 10 C 5 -0.000264( 9) 4 -0.129730( 23) 1 -0.075265( 36) 0 11 C 10 -0.004837( 10) 5 -0.132559( 24) 4 0.000726( 37) 0 12 H 10 -0.000288( 11) 5 -0.001381( 25) 4 -0.000256( 38) 0 13 C 11 0.013007( 12) 10 -0.028939( 26) 5 -0.069273( 39) 0 14 H 11 0.000058( 13) 10 0.000138( 27) 5 -0.001022( 40) 0 15 H 13 -0.000508( 14) 11 0.000930( 28) 10 0.000857( 41) 0 16 H 13 -0.000303( 15) 11 0.000463( 29) 10 -0.000491( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.132558813 RMS 0.033442999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 15 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 142.41092 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04177 0.00000 0.00000 -0.00001 -0.00001 2.04176 B2 2.04154 -0.00001 0.00000 -0.00003 -0.00003 2.04152 B3 2.76181 -0.00010 0.00000 -0.00016 -0.00016 2.76166 B4 2.52086 0.00026 0.00000 0.00024 0.00024 2.52111 B5 2.02343 0.00006 0.00000 0.00007 0.00007 2.02349 B6 2.03014 -0.00005 0.00000 -0.00007 -0.00007 2.03007 B7 2.03283 -0.00007 0.00000 -0.00008 -0.00008 2.03275 B8 4.92433 0.00014 0.00000 0.00046 0.00046 4.92479 B9 4.26294 0.00012 0.00000 0.00010 0.00010 4.26304 B10 2.52085 0.00028 0.00000 0.00025 0.00025 2.52110 B11 2.02332 0.00015 0.00000 0.00017 0.00017 2.02349 B12 2.76178 -0.00011 0.00000 -0.00015 -0.00015 2.76163 B13 2.03288 -0.00010 0.00000 -0.00013 -0.00013 2.03275 B14 2.04179 -0.00002 0.00000 -0.00003 -0.00003 2.04177 B15 2.04145 0.00006 0.00000 0.00006 0.00006 2.04151 A1 1.92935 -0.00002 0.00000 0.00004 0.00004 1.92939 A2 1.99242 0.00002 0.00000 0.00009 0.00009 1.99252 A3 2.10821 0.00002 0.00000 0.00003 0.00003 2.10824 A4 2.12430 -0.00011 0.00000 -0.00015 -0.00015 2.12415 A5 2.12291 -0.00009 0.00000 -0.00010 -0.00010 2.12281 A6 2.04527 0.00001 0.00000 0.00005 0.00005 2.04532 A7 2.12241 -0.00030 0.00000 -0.00017 -0.00017 2.12224 A8 1.70041 0.00004 0.00000 -0.00005 -0.00005 1.70036 A9 1.70036 -0.00007 0.00000 -0.00005 -0.00005 1.70031 A10 1.51654 0.00009 0.00000 0.00012 0.00012 1.51665 A11 2.10831 0.00006 0.00000 0.00003 0.00003 2.10834 A12 2.08384 -0.00002 0.00000 -0.00005 -0.00005 2.08379 A13 2.00318 0.00002 0.00000 0.00004 0.00004 2.00323 A14 1.99254 0.00004 0.00000 0.00008 0.00008 1.99262 D1 2.28986 0.00019 0.00000 0.00041 0.00041 2.29026 D2 0.74038 -0.00013 0.00000 -0.00030 -0.00030 0.74008 D3 -0.43279 -0.00006 0.00000 -0.00002 -0.00002 -0.43281 D4 2.94064 0.00023 0.00000 0.00035 0.00035 2.94099 D5 2.81906 0.00005 0.00000 0.00013 0.00013 2.81919 D6 1.14463 -0.00001 0.00000 0.00004 0.00004 1.14467 D7 1.15424 -0.00006 0.00000 0.00006 0.00006 1.15430 D8 -0.97195 0.00000 0.00000 0.00004 0.00004 -0.97191 D9 1.15022 0.00001 0.00000 0.00000 0.00000 1.15022 D10 1.15420 -0.00003 0.00000 0.00006 0.00006 1.15426 D11 -1.65782 -0.00006 0.00000 -0.00010 -0.00010 -1.65792 D12 -3.28942 0.00011 0.00000 0.00014 0.00014 -3.28928 D13 0.74056 -0.00020 0.00000 -0.00031 -0.00031 0.74025 Item Value Threshold Pt 15 Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in energy=-6.770175D-08 Optimization completed. -- Optimized point # 15 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0805 -DE/DX = -0.0005 ! ! B2 1.0803 -DE/DX = -0.0003 ! ! B3 1.4614 -DE/DX = 0.013 ! ! B4 1.3341 -DE/DX = -0.0049 ! ! B5 1.0708 -DE/DX = -0.0003 ! ! B6 1.0743 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.6061 -DE/DX = 0.0021 ! ! B9 2.2559 -DE/DX = -0.0003 ! ! B10 1.3341 -DE/DX = -0.0048 ! ! B11 1.0708 -DE/DX = -0.0003 ! ! B12 1.4614 -DE/DX = 0.013 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0805 -DE/DX = -0.0005 ! ! B15 1.0803 -DE/DX = -0.0003 ! ! A1 110.5461 -DE/DX = 0.0001 ! ! A2 114.1629 -DE/DX = 0.0002 ! ! A3 120.7934 -DE/DX = -0.0289 ! ! A4 121.705 -DE/DX = -0.0001 ! ! A5 121.6279 -DE/DX = -0.0011 ! ! A6 117.1883 -DE/DX = 0.0002 ! ! A7 121.5955 -DE/DX = -0.0046 ! ! A8 97.4236 -DE/DX = -0.1297 ! ! A9 97.4203 -DE/DX = -0.1326 ! ! A10 86.8977 -DE/DX = -0.0014 ! ! A11 120.7989 -DE/DX = -0.0289 ! ! A12 119.3925 -DE/DX = 0.0001 ! ! A13 114.7765 -DE/DX = 0.0009 ! ! A14 114.1685 -DE/DX = 0.0005 ! ! D1 131.2224 -DE/DX = 0.0012 ! ! D2 42.4036 -DE/DX = 0.0004 ! ! D3 -24.798 -DE/DX = 0.0012 ! ! D4 168.5062 -DE/DX = 0.0038 ! ! D5 161.5278 -DE/DX = 0.001 ! ! D6 65.5847 -DE/DX = 0.0 ! ! D7 66.1368 -DE/DX = -0.0753 ! ! D8 -55.6863 -DE/DX = 0.0007 ! ! D9 65.9029 -DE/DX = -0.0003 ! ! D10 66.1341 -DE/DX = -0.0693 ! ! D11 -94.9917 -DE/DX = -0.001 ! ! D12 -188.462 -DE/DX = 0.0009 ! ! D13 42.4133 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.08742 NET REACTION COORDINATE UP TO THIS POINT = 1.49696 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.080727( 1) 3 3 H 1 1.080615( 2) 2 110.345( 16) 4 4 C 1 1.465062( 3) 3 113.907( 17) 2 130.465( 30) 0 5 5 C 4 1.332347( 4) 1 120.835( 18) 3 42.584( 31) 0 6 6 H 5 1.070794( 5) 4 121.762( 19) 1 -24.091( 32) 0 7 7 H 5 1.074097( 6) 4 121.711( 20) 1 168.157( 33) 0 8 8 H 4 1.075525( 7) 1 117.165( 21) 5 161.749( 34) 0 9 9 H 5 2.619020( 8) 4 121.138( 22) 1 65.505( 35) 0 10 10 C 5 2.271226( 9) 4 97.103( 23) 1 66.036( 36) 0 11 11 C 10 1.332356( 10) 5 97.099( 24) 4 -55.711( 37) 0 12 12 H 10 1.070982( 11) 5 86.377( 25) 4 65.873( 38) 0 13 13 C 11 1.465053( 12) 10 120.842( 26) 5 66.032( 39) 0 14 14 H 11 1.075449( 13) 10 119.435( 27) 5 -95.307( 40) 0 15 15 H 13 1.080694( 14) 11 114.525( 28) 10 -189.047( 41) 0 16 16 H 13 1.080757( 15) 11 113.911( 29) 10 42.592( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080727 3 1 0 1.013200 0.000000 -0.375705 4 6 0 -0.858895 1.018993 -0.608572 5 6 0 -0.819036 1.251292 -1.919906 6 1 0 0.045069 1.017945 -2.507673 7 1 0 -1.562404 1.852321 -2.409656 8 1 0 -1.710102 1.347589 -0.039163 9 1 0 -1.581604 -0.569044 -3.641572 10 6 0 -1.637523 -0.759763 -2.586391 11 6 0 -0.737102 -1.518726 -1.963181 12 1 0 -2.552896 -0.467511 -2.113441 13 6 0 -0.674292 -1.561343 -0.500095 14 1 0 0.127657 -1.862983 -2.501947 15 1 0 -0.015636 -2.319635 -0.101266 16 1 0 -1.641846 -1.614132 -0.021462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080727 0.000000 3 H 1.080615 1.774196 0.000000 4 C 1.465062 2.151692 2.144135 0.000000 5 C 2.433638 3.352664 2.703216 1.332347 0.000000 6 H 2.706782 3.730262 2.553189 2.103268 1.070794 7 H 3.417402 4.249114 3.768525 2.105531 1.074097 8 H 2.177608 2.448387 3.057062 1.075525 2.083378 9 H 4.010777 5.012524 4.209834 3.499037 2.619020 10 C 3.154067 4.087355 3.534218 2.771642 2.271226 11 C 2.589194 3.480693 2.808944 2.879204 2.771568 12 H 3.347010 4.115648 3.994413 2.709975 2.449084 13 C 1.772726 2.321952 2.302367 2.589205 3.154003 14 H 3.121978 4.040119 2.962397 3.586634 3.306617 15 H 2.321897 2.603471 2.552357 3.480644 4.087105 16 H 2.302508 2.552626 3.127328 2.809103 3.534369 6 7 8 9 10 6 H 0.000000 7 H 1.813770 0.000000 8 H 3.046773 2.428127 0.000000 9 H 2.539750 2.716798 4.082566 0.000000 10 C 2.448992 2.619133 3.306746 1.073736 0.000000 11 C 2.709791 3.499202 3.586688 2.105250 1.332356 12 H 3.018514 2.539771 2.882277 1.813533 1.070982 13 C 3.346727 4.011018 3.122058 3.417126 2.433716 14 H 2.882118 4.082684 4.444146 2.427879 2.083287 15 H 4.115085 5.012621 4.040249 4.248599 3.352545 16 H 3.994341 4.210235 2.962561 3.768426 2.703484 11 12 13 14 15 11 C 0.000000 12 H 2.103506 0.000000 13 C 1.465053 2.707121 0.000000 14 H 1.075449 3.046908 2.177504 0.000000 15 H 2.151440 3.730536 1.080694 2.447924 0.000000 16 H 2.144279 2.553650 1.080757 3.057102 1.774447 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.3453 H2-C1-C4=114.5439 H3-C1-C4=113.9072 C1-C4-C5=120.835 C4-C5-H6=121.7623 C4-C5-H7=121.7107 H6-C5-H7=115.4775 C1-C4-H8=117.1654 C5-C4-H8=119.438 C4-C5-H9=121.1385 H6-C5-H9= 73.8988 H7-C5-H9= 83.5506 C4-C5-C10= 97.1032 H6-C5-C10= 86.3753 H7-C5-C10= 96.4455 H9-C5-C10= 24.0404 C5-C10-C11= 97.099 C5-C10-H12= 86.3765 C11-C10-H12=121.7695 C10-C11-C13=120.8416 C10-C11-H14=119.4346 C13-C11-H14=117.1622 C11-C13-H15=114.5252 C11-C13-H16=113.9107 H15-C13-H16=110.3604 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853933 1.224098 -0.238212 2 1 0 -1.288760 2.118283 0.185262 3 1 0 -0.842990 1.286228 -1.316984 4 6 0 -1.412365 -0.027820 0.278761 5 6 0 -1.100493 -1.196665 -0.279530 6 1 0 -0.772423 -1.265903 -1.296474 7 1 0 -1.344477 -2.130461 0.191832 8 1 0 -1.821031 -0.009423 1.273450 9 1 0 1.345091 -2.129776 -0.191853 10 6 0 1.100876 -1.196419 0.279433 11 6 0 1.412353 -0.027395 -0.278722 12 1 0 0.772790 -1.266037 1.296544 13 6 0 0.853560 1.224348 0.238260 14 1 0 1.820988 -0.008807 -1.273339 15 1 0 1.288168 2.118437 -0.185558 16 1 0 0.842660 1.286574 1.317170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5742479 4.0061062 2.4547222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6123526437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.643319172 A.U. after 13 cycles Convg = 0.3033D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008576034 -0.029306751 -0.007307416 2 1 -0.000091619 -0.000691323 -0.000518941 3 1 -0.000351379 -0.000401650 0.000027232 4 6 -0.002908279 0.000955061 -0.002575925 5 6 0.010739180 0.029869480 0.011087139 6 1 -0.000565705 -0.000425652 0.000148924 7 1 0.000765058 0.002313495 0.000658667 8 1 0.000143311 0.000552038 0.000319659 9 1 -0.000855769 -0.002136059 -0.001182018 10 6 -0.010535796 -0.030267327 -0.010012273 11 6 0.000181200 0.002143218 -0.003374860 12 1 0.000763971 0.000297023 -0.000029937 13 6 0.010871456 0.026580943 0.012651040 14 1 -0.000035613 -0.000641261 -0.000211591 15 1 -0.000043644 0.000816763 0.000282974 16 1 0.000499662 0.000342002 0.000037327 ------------------------------------------------------------------- Cartesian Forces: Max 0.030267327 RMS 0.009440318 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000519( 1) 3 H 1 -0.000339( 2) 2 0.000187( 16) 4 C 1 0.012617( 3) 3 0.000244( 17) 2 0.001324( 30) 0 5 C 4 -0.004507( 4) 1 -0.028379( 18) 3 0.000334( 31) 0 6 H 5 -0.000445( 5) 4 -0.000008( 19) 1 0.000981( 32) 0 7 H 5 0.000465( 6) 4 -0.001113( 20) 1 0.004178( 33) 0 8 H 4 0.000224( 7) 1 0.000148( 21) 5 0.001103( 34) 0 9 H 5 0.002511( 8) 4 -0.003082( 22) 1 -0.000030( 35) 0 10 C 5 0.000225( 9) 4 -0.129397( 23) 1 -0.074537( 36) 0 11 C 10 -0.004514( 10) 5 -0.130318( 24) 4 0.000833( 37) 0 12 H 10 -0.000585( 11) 5 -0.001149( 25) 4 -0.000183( 38) 0 13 C 11 0.012633( 12) 10 -0.028349( 26) 5 -0.068336( 39) 0 14 H 11 0.000283( 13) 10 0.000241( 27) 5 -0.001067( 40) 0 15 H 13 -0.000495( 14) 11 0.001038( 28) 10 0.000920( 41) 0 16 H 13 -0.000447( 15) 11 0.000514( 29) 10 -0.000603( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.130318095 RMS 0.033082379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 16 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.28175 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04227 B2 2.04207 0.00001 0.00000 0.00001 0.00001 2.04207 B3 2.76857 -0.00009 0.00000 -0.00011 -0.00011 2.76846 B4 2.51777 0.00011 0.00000 0.00007 0.00007 2.51784 B5 2.02351 -0.00010 0.00000 -0.00013 -0.00013 2.02338 B6 2.02975 0.00015 0.00000 0.00020 0.00020 2.02995 B7 2.03245 0.00016 0.00000 0.00021 0.00021 2.03265 B8 4.94923 0.00046 0.00000 0.00082 0.00082 4.95005 B9 4.29199 0.00011 0.00000 0.00010 0.00010 4.29209 B10 2.51779 0.00004 0.00000 0.00006 0.00006 2.51784 B11 2.02386 -0.00030 0.00000 -0.00038 -0.00038 2.02349 B12 2.76855 -0.00011 0.00000 -0.00011 -0.00011 2.76843 B13 2.03230 0.00024 0.00000 0.00031 0.00031 2.03261 B14 2.04222 0.00003 0.00000 0.00003 0.00003 2.04225 B15 2.04233 -0.00014 0.00000 -0.00019 -0.00019 2.04215 A1 1.92589 0.00000 0.00000 0.00006 0.00006 1.92595 A2 1.98806 0.00000 0.00000 0.00005 0.00005 1.98810 A3 2.10897 0.00006 0.00000 0.00004 0.00004 2.10901 A4 2.12515 -0.00002 0.00000 -0.00003 -0.00003 2.12512 A5 2.12425 -0.00003 0.00000 -0.00004 -0.00004 2.12422 A6 2.04492 -0.00002 0.00000 -0.00001 -0.00001 2.04491 A7 2.11427 0.00030 0.00000 0.00002 0.00002 2.11428 A8 1.69477 -0.00013 0.00000 -0.00005 -0.00005 1.69472 A9 1.69470 0.00004 0.00000 -0.00004 -0.00004 1.69466 A10 1.50756 0.00011 0.00000 0.00012 0.00012 1.50768 A11 2.10908 0.00003 0.00000 0.00003 0.00003 2.10911 A12 2.08453 0.00003 0.00000 0.00002 0.00002 2.08455 A13 1.99884 0.00006 0.00000 0.00009 0.00009 1.99893 A14 1.98812 0.00003 0.00000 0.00006 0.00006 1.98818 D1 2.27704 0.00014 0.00000 0.00030 0.00030 2.27735 D2 0.74324 -0.00009 0.00000 -0.00022 -0.00022 0.74301 D3 -0.42047 -0.00008 0.00000 -0.00004 -0.00004 -0.42051 D4 2.93489 0.00022 0.00000 0.00031 0.00031 2.93520 D5 2.82305 0.00006 0.00000 0.00013 0.00013 2.82318 D6 1.14327 0.00002 0.00000 0.00005 0.00005 1.14332 D7 1.15254 0.00002 0.00000 0.00006 0.00006 1.15260 D8 -0.97234 -0.00005 0.00000 0.00000 0.00000 -0.97234 D9 1.14970 0.00007 0.00000 0.00006 0.00006 1.14976 D10 1.15248 0.00006 0.00000 0.00007 0.00007 1.15255 D11 -1.66343 -0.00003 0.00000 -0.00006 -0.00006 -1.66349 D12 -3.29949 0.00006 0.00000 0.00008 0.00008 -3.29941 D13 0.74337 -0.00011 0.00000 -0.00020 -0.00020 0.74317 Item Value Threshold Pt 16 Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in energy=-1.780213D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.080723( 1) 3 3 H 1 1.080619( 2) 2 110.349( 16) 4 4 C 1 1.465004( 3) 3 113.910( 17) 2 130.482( 30) 0 5 5 C 4 1.332386( 4) 1 120.837( 18) 3 42.572( 31) 0 6 6 H 5 1.070726( 5) 4 121.761( 19) 1 -24.094( 32) 0 7 7 H 5 1.074201( 6) 4 121.709( 20) 1 168.175( 33) 0 8 8 H 4 1.075634( 7) 1 117.165( 21) 5 161.756( 34) 0 9 9 H 5 2.619452( 8) 4 121.140( 22) 1 65.508( 35) 0 10 10 C 5 2.271276( 9) 4 97.101( 23) 1 66.039( 36) 0 11 11 C 10 1.332385( 10) 5 97.097( 24) 4 -55.711( 37) 0 12 12 H 10 1.070782( 11) 5 86.383( 25) 4 65.876( 38) 0 13 13 C 11 1.464993( 12) 10 120.843( 26) 5 66.036( 39) 0 14 14 H 11 1.075613( 13) 10 119.436( 27) 5 -95.311( 40) 0 15 15 H 13 1.080713( 14) 11 114.530( 28) 10 -189.042( 41) 0 16 16 H 13 1.080658( 15) 11 113.914( 29) 10 42.580( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080723 3 1 0 1.013182 0.000000 -0.375765 4 6 0 -0.859054 1.018668 -0.608752 5 6 0 -0.819193 1.250831 -1.920149 6 1 0 0.044968 1.017659 -2.507781 7 1 0 -1.562613 1.851925 -2.409966 8 1 0 -1.710391 1.347263 -0.039332 9 1 0 -1.581478 -0.570113 -3.641954 10 6 0 -1.637330 -0.760520 -2.586343 11 6 0 -0.736742 -1.519202 -1.962971 12 1 0 -2.552667 -0.468495 -2.113633 13 6 0 -0.673974 -1.561637 -0.499939 14 1 0 0.128207 -1.863485 -2.501744 15 1 0 -0.015099 -2.319660 -0.100909 16 1 0 -1.641420 -1.614398 -0.021309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080723 0.000000 3 H 1.080619 1.774230 0.000000 4 C 1.465004 2.151739 2.144117 0.000000 5 C 2.433645 3.352743 2.703202 1.332386 0.000000 6 H 2.706772 3.730283 2.553147 2.103228 1.070726 7 H 3.417503 4.249270 3.768597 2.105632 1.074201 8 H 2.177637 2.448485 3.057148 1.075634 2.083508 9 H 4.011226 5.012961 4.210140 3.499491 2.619452 10 C 3.154110 4.087372 3.534156 2.771658 2.271276 11 C 2.589212 3.480637 2.808813 2.879176 2.771591 12 H 3.347094 4.115763 3.994365 2.710101 2.449174 13 C 1.772820 2.321948 2.302308 2.589222 3.154055 14 H 3.122137 4.040184 2.962355 3.586769 3.306779 15 H 2.321903 2.603326 2.552201 3.480604 4.087128 16 H 2.302389 2.552452 3.127112 2.808954 3.534288 6 7 8 9 10 6 H 0.000000 7 H 1.813804 0.000000 8 H 3.046828 2.428257 0.000000 9 H 2.540216 2.717429 4.083116 0.000000 10 C 2.449126 2.619458 3.306864 1.074099 0.000000 11 C 2.709899 3.499481 3.586782 2.105548 1.332385 12 H 3.018562 2.540151 2.882556 1.813643 1.070782 13 C 3.346801 4.011271 3.122182 3.417447 2.433706 14 H 2.882353 4.083083 4.444415 2.428150 2.083461 15 H 4.115136 5.012850 4.040313 4.248936 3.352601 16 H 3.994267 4.210379 2.962519 3.768713 2.703428 11 12 13 14 15 11 C 0.000000 12 H 2.103395 0.000000 13 C 1.464993 2.707112 0.000000 14 H 1.075613 3.046918 2.177574 0.000000 15 H 2.151459 3.730566 1.080713 2.447987 0.000000 16 H 2.144191 2.553681 1.080658 3.057153 1.774444 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.3486 H2-C1-C4=114.5526 H3-C1-C4=113.9098 C1-C4-C5=120.8372 C4-C5-H6=121.7606 C4-C5-H7=121.7086 H6-C5-H7=115.4778 C1-C4-H8=117.1648 C5-C4-H8=119.4386 C4-C5-H9=121.1396 H6-C5-H9= 73.9031 H7-C5-H9= 83.562 C4-C5-C10= 97.1005 H6-C5-C10= 86.382 H7-C5-C10= 96.4594 H9-C5-C10= 24.0442 C5-C10-C11= 97.097 C5-C10-H12= 86.3835 C11-C10-H12=121.7724 C10-C11-C13=120.8431 C10-C11-H14=119.4357 C13-C11-H14=117.1617 C11-C13-H15=114.5302 C11-C13-H16=113.9144 H15-C13-H16=110.3662 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854092 1.224021 -0.238197 2 1 0 -1.288856 2.118244 0.185248 3 1 0 -0.842984 1.286125 -1.316973 4 6 0 -1.412354 -0.027912 0.278760 5 6 0 -1.100412 -1.196773 -0.279549 6 1 0 -0.772448 -1.265965 -1.296459 7 1 0 -1.344594 -2.130655 0.191776 8 1 0 -1.821123 -0.009530 1.273524 9 1 0 1.345613 -2.129944 -0.191897 10 6 0 1.100992 -1.196323 0.279483 11 6 0 1.412340 -0.027245 -0.278702 12 1 0 0.773072 -1.266017 1.296432 13 6 0 0.853503 1.224416 0.238260 14 1 0 1.821097 -0.008605 -1.273444 15 1 0 1.287918 2.118595 -0.185610 16 1 0 0.842440 1.286638 1.317069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741578 4.0059656 2.4546447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6087953347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.643319751 A.U. after 8 cycles Convg = 0.1763D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008546586 -0.029343350 -0.007320392 2 1 -0.000093475 -0.000678024 -0.000519645 3 1 -0.000351850 -0.000389390 0.000035993 4 6 -0.002978985 0.001006038 -0.002558825 5 6 0.010644344 0.029920821 0.011115777 6 1 -0.000529743 -0.000444261 0.000115816 7 1 0.000810381 0.002256328 0.000690349 8 1 0.000203820 0.000527956 0.000273237 9 1 -0.000858916 -0.002173441 -0.000913518 10 6 -0.010372711 -0.030281658 -0.010324550 11 6 0.000260107 0.002104521 -0.003469457 12 1 0.000640604 0.000347809 0.000040488 13 6 0.010929171 0.026600148 0.012651902 14 1 -0.000134193 -0.000597955 -0.000153813 15 1 -0.000059460 0.000820729 0.000271908 16 1 0.000437492 0.000323731 0.000064729 ------------------------------------------------------------------- Cartesian Forces: Max 0.030281658 RMS 0.009450981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000520( 1) 3 H 1 -0.000342( 2) 2 0.000191( 16) 4 C 1 0.012630( 3) 3 0.000245( 17) 2 0.001298( 30) 0 5 C 4 -0.004547( 4) 1 -0.028393( 18) 3 0.000347( 31) 0 6 H 5 -0.000394( 5) 4 0.000001( 19) 1 0.000997( 32) 0 7 H 5 0.000387( 6) 4 -0.001111( 20) 1 0.004150( 33) 0 8 H 4 0.000145( 7) 1 0.000155( 21) 5 0.001097( 34) 0 9 H 5 0.002361( 8) 4 -0.004201( 22) 1 -0.000032( 35) 0 10 C 5 0.000261( 9) 4 -0.128214( 23) 1 -0.074472( 36) 0 11 C 10 -0.004547( 10) 5 -0.130276( 24) 4 0.000875( 37) 0 12 H 10 -0.000435( 11) 5 -0.001172( 25) 4 -0.000185( 38) 0 13 C 11 0.012652( 12) 10 -0.028366( 26) 5 -0.068288( 39) 0 14 H 11 0.000161( 13) 10 0.000231( 27) 5 -0.001063( 40) 0 15 H 13 -0.000512( 14) 11 0.001027( 28) 10 0.000903( 41) 0 16 H 13 -0.000379( 15) 11 0.000508( 29) 10 -0.000575( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.130275640 RMS 0.032966284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 16 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 141.94096 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 B2 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 B3 2.76846 0.00000 0.00000 0.00000 0.00000 2.76846 B4 2.51784 -0.00002 0.00000 -0.00001 -0.00001 2.51783 B5 2.02338 0.00000 0.00000 0.00000 0.00000 2.02338 B6 2.02995 0.00000 0.00000 0.00000 0.00000 2.02994 B7 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 B8 4.95005 0.00000 -0.00002 0.00003 0.00000 4.95005 B9 4.29209 0.00000 -0.00001 0.00000 -0.00001 4.29208 B10 2.51784 -0.00001 0.00000 -0.00001 -0.00001 2.51783 B11 2.02349 0.00000 0.00001 0.00000 0.00001 2.02349 B12 2.76843 0.00000 0.00000 0.00000 0.00000 2.76844 B13 2.03261 0.00000 -0.00001 0.00000 -0.00001 2.03261 B14 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 B15 2.04215 0.00000 0.00000 0.00000 0.00001 2.04215 A1 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A2 1.98810 0.00000 0.00000 0.00000 0.00000 1.98810 A3 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A4 2.12512 0.00001 0.00000 0.00001 0.00001 2.12513 A5 2.12422 0.00000 0.00000 0.00001 0.00001 2.12422 A6 2.04491 0.00000 0.00000 0.00000 0.00000 2.04491 A7 2.11428 -0.00001 0.00000 0.00000 0.00000 2.11429 A8 1.69472 0.00001 0.00000 0.00000 0.00000 1.69473 A9 1.69466 0.00000 0.00000 0.00000 0.00000 1.69466 A10 1.50768 0.00000 0.00000 0.00000 0.00000 1.50767 A11 2.10911 0.00000 0.00000 0.00000 0.00000 2.10911 A12 2.08455 0.00000 0.00000 0.00000 0.00000 2.08455 A13 1.99893 0.00000 0.00000 0.00000 0.00000 1.99893 A14 1.98818 0.00000 0.00000 0.00000 0.00000 1.98818 D1 2.27735 -0.00001 0.00000 -0.00002 -0.00002 2.27733 D2 0.74301 0.00001 0.00000 0.00001 0.00001 0.74303 D3 -0.42051 0.00000 0.00000 0.00000 -0.00001 -0.42052 D4 2.93520 0.00000 0.00000 0.00000 0.00000 2.93520 D5 2.82318 0.00000 0.00000 0.00000 0.00000 2.82318 D6 1.14332 0.00000 0.00000 0.00000 0.00000 1.14332 D7 1.15260 0.00000 0.00000 0.00000 0.00000 1.15260 D8 -0.97234 0.00000 0.00000 0.00000 0.00000 -0.97234 D9 1.14976 0.00000 0.00000 0.00001 0.00001 1.14977 D10 1.15255 0.00000 0.00000 0.00000 0.00000 1.15255 D11 -1.66349 0.00000 0.00000 0.00000 0.00000 -1.66349 D12 -3.29941 -0.00001 0.00000 -0.00001 -0.00001 -3.29941 D13 0.74317 0.00001 0.00000 0.00001 0.00002 0.74318 Item Value Threshold Pt 16 Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in energy=-2.098106D-10 Optimization completed. -- Optimized point # 16 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0807 -DE/DX = -0.0005 ! ! B2 1.0806 -DE/DX = -0.0003 ! ! B3 1.465 -DE/DX = 0.0126 ! ! B4 1.3324 -DE/DX = -0.0045 ! ! B5 1.0707 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0001 ! ! B8 2.6195 -DE/DX = 0.0024 ! ! B9 2.2713 -DE/DX = 0.0003 ! ! B10 1.3324 -DE/DX = -0.0045 ! ! B11 1.0708 -DE/DX = -0.0004 ! ! B12 1.465 -DE/DX = 0.0127 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0807 -DE/DX = -0.0005 ! ! B15 1.0807 -DE/DX = -0.0004 ! ! A1 110.3486 -DE/DX = 0.0002 ! ! A2 113.9096 -DE/DX = 0.0002 ! ! A3 120.8371 -DE/DX = -0.0284 ! ! A4 121.7611 -DE/DX = 0.0 ! ! A5 121.7089 -DE/DX = -0.0011 ! ! A6 117.1647 -DE/DX = 0.0002 ! ! A7 121.1397 -DE/DX = -0.0042 ! ! A8 97.1008 -DE/DX = -0.1282 ! ! A9 97.0971 -DE/DX = -0.1303 ! ! A10 86.3834 -DE/DX = -0.0012 ! ! A11 120.8431 -DE/DX = -0.0284 ! ! A12 119.4358 -DE/DX = 0.0002 ! ! A13 114.5303 -DE/DX = 0.001 ! ! A14 113.9144 -DE/DX = 0.0005 ! ! D1 130.4813 -DE/DX = 0.0013 ! ! D2 42.5723 -DE/DX = 0.0003 ! ! D3 -24.0941 -DE/DX = 0.001 ! ! D4 168.1746 -DE/DX = 0.0042 ! ! D5 161.756 -DE/DX = 0.0011 ! ! D6 65.5076 -DE/DX = 0.0 ! ! D7 66.0393 -DE/DX = -0.0745 ! ! D8 -55.7112 -DE/DX = 0.0009 ! ! D9 65.8767 -DE/DX = -0.0002 ! ! D10 66.0362 -DE/DX = -0.0683 ! ! D11 -95.3107 -DE/DX = -0.0011 ! ! D12 -189.0425 -DE/DX = 0.0009 ! ! D13 42.5813 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.58465 NET REACTION COORDINATE UP TO THIS POINT = 1.59695 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.080978( 1) 3 3 H 1 1.080940( 2) 2 110.152( 16) 4 4 C 1 1.468631( 3) 3 113.653( 17) 2 129.732( 30) 0 5 5 C 4 1.330541( 4) 1 120.881( 18) 3 42.747( 31) 0 6 6 H 5 1.070578( 5) 4 121.825( 19) 1 -23.393( 32) 0 7 7 H 5 1.074265( 6) 4 121.794( 20) 1 167.841( 33) 0 8 8 H 4 1.075724( 7) 1 117.137( 21) 5 161.984( 34) 0 9 9 H 5 2.633015( 8) 4 120.695( 22) 1 65.431( 35) 0 10 10 C 5 2.286617( 9) 4 96.779( 23) 1 65.942( 36) 0 11 11 C 10 1.330535( 10) 5 96.775( 24) 4 -55.739( 37) 0 12 12 H 10 1.070508( 11) 5 85.869( 25) 4 65.855( 38) 0 13 13 C 11 1.468616( 12) 10 120.887( 26) 5 65.939( 39) 0 14 14 H 11 1.075753( 13) 10 119.483( 27) 5 -95.627( 40) 0 15 15 H 13 1.080991( 14) 11 114.287( 28) 10 -189.627( 41) 0 16 16 H 13 1.080885( 15) 11 113.659( 29) 10 42.757( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080978 3 1 0 1.014766 0.000000 -0.372400 4 6 0 -0.849383 1.034559 -0.604247 5 6 0 -0.802681 1.278930 -1.911321 6 1 0 0.056662 1.034221 -2.501053 7 1 0 -1.541181 1.886929 -2.400198 8 1 0 -1.697932 1.367915 -0.033266 9 1 0 -1.580386 -0.541306 -3.647605 10 6 0 -1.639253 -0.737072 -2.592865 11 6 0 -0.742701 -1.497717 -1.970020 12 1 0 -2.548980 -0.432735 -2.117718 13 6 0 -0.680022 -1.541669 -0.503401 14 1 0 0.120118 -1.847933 -2.508666 15 1 0 -0.030017 -2.310087 -0.108980 16 1 0 -1.649878 -1.594803 -0.029198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080978 0.000000 3 H 1.080940 1.772585 0.000000 4 C 1.468631 2.152149 2.144555 0.000000 5 C 2.435797 3.351687 2.703156 1.330541 0.000000 6 H 2.707044 3.728776 2.553182 2.102092 1.070578 7 H 3.420042 4.249038 3.768996 2.104889 1.074265 8 H 2.180658 2.448612 3.056948 1.075724 2.082422 9 H 4.011939 5.014990 4.213644 3.504247 2.633015 10 C 3.154897 4.089933 3.538016 2.777981 2.286617 11 C 2.583746 3.478987 2.807888 2.879087 2.777915 12 H 3.342048 4.112932 3.991701 2.707799 2.453967 13 C 1.758575 2.312883 2.294823 2.583758 3.154847 14 H 3.118123 4.039161 2.962918 3.588245 3.314461 15 H 2.312851 2.598731 2.549012 3.478981 4.089803 16 H 2.294852 2.549114 3.124342 2.808028 3.538144 6 7 8 9 10 6 H 0.000000 7 H 1.813941 0.000000 8 H 3.046296 2.428233 0.000000 9 H 2.544954 2.730181 4.089302 0.000000 10 C 2.453984 2.632892 3.314508 1.074367 0.000000 11 C 2.707709 3.504062 3.588221 2.104929 1.330535 12 H 3.014676 2.544857 2.882978 1.813978 1.070508 13 C 3.341934 4.011822 3.118148 3.420146 2.435849 14 H 2.882862 4.089116 4.446862 2.428202 2.082424 15 H 4.112654 5.014802 4.039229 4.249011 3.351672 16 H 3.991755 4.213776 2.963110 3.769290 2.703369 11 12 13 14 15 11 C 0.000000 12 H 2.102057 0.000000 13 C 1.468616 2.707167 0.000000 14 H 1.075753 3.046261 2.180621 0.000000 15 H 2.152054 3.728894 1.080991 2.448391 0.000000 16 H 2.144571 2.553565 1.080885 3.056913 1.772554 16 16 H 0.000000 Interatomic angles: H2-C1-H3=110.1522 H2-C1-C4=114.295 H3-C1-C4=113.6531 C1-C4-C5=120.8811 C4-C5-H6=121.8253 C4-C5-H7=121.7944 H6-C5-H7=115.4987 C1-C4-H8=117.1374 C5-C4-H8=119.4852 C4-C5-H9=120.6946 H6-C5-H9= 73.4902 H7-C5-H9= 83.5762 C4-C5-C10= 96.7786 H6-C5-C10= 85.8687 H7-C5-C10= 96.4214 H9-C5-C10= 23.9208 C5-C10-C11= 96.7753 C5-C10-H12= 85.8692 C11-C10-H12=121.8283 C10-C11-C13=120.887 C10-C11-H14=119.4834 C13-C11-H14=117.1331 C11-C13-H15=114.2872 C11-C13-H16=113.6593 H15-C13-H16=110.1525 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847056 1.224731 0.236955 2 1 0 1.286640 2.117670 -0.184873 3 1 0 0.841846 1.286279 1.316129 4 6 0 1.412263 -0.028746 -0.279004 5 6 0 1.107924 -1.196654 0.281094 6 1 0 0.771175 -1.265837 1.294973 7 1 0 1.351206 -2.130874 -0.190173 8 1 0 1.822914 -0.009285 -1.273070 9 1 0 -1.352330 -2.130292 0.190330 10 6 0 -1.108508 -1.196173 -0.281091 11 6 0 -1.412245 -0.028082 0.278937 12 1 0 -0.771823 -1.265639 -1.294898 13 6 0 -0.846456 1.225137 -0.236967 14 1 0 -1.822900 -0.008384 1.273029 15 1 0 -1.285623 2.118192 0.185084 16 1 0 -0.841311 1.286893 -1.316075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730549 4.0019044 2.4526391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5932049635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.645231385 A.U. after 13 cycles Convg = 0.2893D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008662182 -0.028117524 -0.007361371 2 1 -0.000110023 -0.000756465 -0.000522732 3 1 -0.000412779 -0.000493366 -0.000018939 4 6 -0.002866655 0.000725764 -0.001932063 5 6 0.010657282 0.029670816 0.010756478 6 1 -0.000451140 -0.000335797 0.000116701 7 1 0.000950694 0.002412973 0.000822815 8 1 0.000292288 0.000510282 0.000283538 9 1 -0.000966892 -0.002412845 -0.000769090 10 6 -0.010612993 -0.029669947 -0.010854074 11 6 0.000740835 0.001802306 -0.002964278 12 1 0.000463738 0.000286299 0.000034468 13 6 0.010795214 0.025639582 0.012089296 14 1 -0.000222124 -0.000606809 -0.000075291 15 1 -0.000005679 0.000886846 0.000286110 16 1 0.000410415 0.000457885 0.000108433 ------------------------------------------------------------------- Cartesian Forces: Max 0.029670816 RMS 0.009246738 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000523( 1) 3 H 1 -0.000381( 2) 2 0.000225( 16) 4 C 1 0.012124( 3) 3 0.000300( 17) 2 0.001451( 30) 0 5 C 4 -0.003804( 4) 1 -0.027632( 18) 3 0.000232( 31) 0 6 H 5 -0.000350( 5) 4 -0.000018( 19) 1 0.000783( 32) 0 7 H 5 0.000338( 6) 4 -0.001217( 20) 1 0.004542( 33) 0 8 H 4 0.000078( 7) 1 0.000087( 21) 5 0.001170( 34) 0 9 H 5 0.002461( 8) 4 -0.005657( 22) 1 -0.000026( 35) 0 10 C 5 0.000897( 9) 4 -0.124123( 23) 1 -0.073472( 36) 0 11 C 10 -0.003793( 10) 5 -0.127246( 24) 4 0.000761( 37) 0 12 H 10 -0.000297( 11) 5 -0.000920( 25) 4 -0.000106( 38) 0 13 C 11 0.012137( 12) 10 -0.027546( 26) 5 -0.067058( 39) 0 14 H 11 0.000057( 13) 10 0.000313( 27) 5 -0.001114( 40) 0 15 H 13 -0.000529( 14) 11 0.001068( 28) 10 0.001044( 41) 0 16 H 13 -0.000343( 15) 11 0.000557( 29) 10 -0.000832( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.127246137 RMS 0.032149503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 17 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.84620 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04275 0.00001 0.00000 0.00000 0.00000 2.04275 B2 2.04268 -0.00003 0.00000 -0.00004 -0.00004 2.04264 B3 2.77531 -0.00012 0.00000 -0.00017 -0.00017 2.77514 B4 2.51436 0.00024 0.00000 0.00023 0.00023 2.51459 B5 2.02310 0.00006 0.00000 0.00007 0.00007 2.02316 B6 2.03007 -0.00006 0.00000 -0.00008 -0.00008 2.02999 B7 2.03282 -0.00007 0.00000 -0.00009 -0.00009 2.03273 B8 4.97568 0.00015 0.00000 0.00051 0.00051 4.97619 B9 4.32108 0.00015 0.00000 0.00013 0.00013 4.32121 B10 2.51435 0.00026 0.00000 0.00024 0.00024 2.51458 B11 2.02297 0.00016 0.00000 0.00019 0.00019 2.02316 B12 2.77528 -0.00012 0.00000 -0.00017 -0.00017 2.77512 B13 2.03288 -0.00011 0.00000 -0.00014 -0.00014 2.03274 B14 2.04278 -0.00001 0.00000 -0.00002 -0.00002 2.04275 B15 2.04258 0.00005 0.00000 0.00005 0.00005 2.04263 A1 1.92252 -0.00001 0.00000 0.00006 0.00006 1.92258 A2 1.98362 0.00003 0.00000 0.00011 0.00011 1.98373 A3 2.10977 0.00002 0.00000 0.00003 0.00003 2.10981 A4 2.12625 -0.00009 0.00000 -0.00014 -0.00014 2.12612 A5 2.12571 -0.00008 0.00000 -0.00010 -0.00010 2.12562 A6 2.04443 0.00001 0.00000 0.00005 0.00005 2.04448 A7 2.10652 -0.00030 0.00000 -0.00017 -0.00017 2.10635 A8 1.68911 0.00008 0.00000 -0.00005 -0.00005 1.68906 A9 1.68905 -0.00002 0.00000 -0.00005 -0.00005 1.68899 A10 1.49870 0.00010 0.00000 0.00012 0.00012 1.49882 A11 2.10988 0.00007 0.00000 0.00004 0.00004 2.10991 A12 2.08538 -0.00001 0.00000 -0.00005 -0.00005 2.08533 A13 1.99469 0.00002 0.00000 0.00006 0.00006 1.99475 A14 1.98373 0.00005 0.00000 0.00010 0.00010 1.98382 D1 2.26425 0.00019 0.00000 0.00041 0.00041 2.26466 D2 0.74607 -0.00012 0.00000 -0.00030 -0.00030 0.74577 D3 -0.40828 -0.00007 0.00000 -0.00002 -0.00002 -0.40830 D4 2.92938 0.00025 0.00000 0.00038 0.00038 2.92976 D5 2.82715 0.00005 0.00000 0.00015 0.00015 2.82729 D6 1.14199 0.00000 0.00000 0.00005 0.00005 1.14204 D7 1.15090 -0.00003 0.00000 0.00007 0.00007 1.15097 D8 -0.97282 0.00001 0.00000 0.00004 0.00004 -0.97278 D9 1.14938 0.00002 0.00000 0.00002 0.00002 1.14940 D10 1.15085 0.00001 0.00000 0.00007 0.00007 1.15092 D11 -1.66901 -0.00006 0.00000 -0.00010 -0.00010 -1.66911 D12 -3.30962 0.00011 0.00000 0.00014 0.00014 -3.30948 D13 0.74626 -0.00019 0.00000 -0.00032 -0.00032 0.74594 Item Value Threshold Pt 17 Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in energy=-6.663913D-08 Optimization completed. -- Optimized point # 17 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.081 -DE/DX = -0.0005 ! ! B2 1.0809 -DE/DX = -0.0004 ! ! B3 1.4685 -DE/DX = 0.0121 ! ! B4 1.3307 -DE/DX = -0.0038 ! ! B5 1.0706 -DE/DX = -0.0003 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.6333 -DE/DX = 0.0025 ! ! B9 2.2867 -DE/DX = 0.0009 ! ! B10 1.3307 -DE/DX = -0.0038 ! ! B11 1.0706 -DE/DX = -0.0003 ! ! B12 1.4685 -DE/DX = 0.0121 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.081 -DE/DX = -0.0005 ! ! B15 1.0809 -DE/DX = -0.0003 ! ! A1 110.1556 -DE/DX = 0.0002 ! ! A2 113.6593 -DE/DX = 0.0003 ! ! A3 120.883 -DE/DX = -0.0276 ! ! A4 121.8175 -DE/DX = 0.0 ! ! A5 121.7889 -DE/DX = -0.0012 ! ! A6 117.14 -DE/DX = 0.0001 ! ! A7 120.6848 -DE/DX = -0.0057 ! ! A8 96.7759 -DE/DX = -0.1241 ! ! A9 96.7723 -DE/DX = -0.1272 ! ! A10 85.8762 -DE/DX = -0.0009 ! ! A11 120.8892 -DE/DX = -0.0275 ! ! A12 119.4805 -DE/DX = 0.0003 ! ! A13 114.2905 -DE/DX = 0.0011 ! ! A14 113.6647 -DE/DX = 0.0006 ! ! D1 129.7556 -DE/DX = 0.0015 ! ! D2 42.7293 -DE/DX = 0.0002 ! ! D3 -23.3939 -DE/DX = 0.0008 ! ! D4 167.8631 -DE/DX = 0.0045 ! ! D5 161.992 -DE/DX = 0.0012 ! ! D6 65.434 -DE/DX = 0.0 ! ! D7 65.9458 -DE/DX = -0.0735 ! ! D8 -55.7361 -DE/DX = 0.0008 ! ! D9 65.8557 -DE/DX = -0.0001 ! ! D10 65.9428 -DE/DX = -0.0671 ! ! D11 -95.6332 -DE/DX = -0.0011 ! ! D12 -189.6191 -DE/DX = 0.001 ! ! D13 42.7391 -DE/DX = -0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.95918 NET REACTION COORDINATE UP TO THIS POINT = 1.69694 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081242( 1) 3 3 H 1 1.081143( 2) 2 109.970( 16) 4 4 C 1 1.471880( 3) 3 113.424( 17) 2 129.081( 30) 0 5 5 C 4 1.329229( 4) 1 120.932( 18) 3 42.849( 31) 0 6 6 H 5 1.070644( 5) 4 121.855( 19) 1 -22.696( 32) 0 7 7 H 5 1.074053( 6) 4 121.856( 20) 1 167.598( 33) 0 8 8 H 4 1.075503( 7) 1 117.122( 21) 5 162.245( 34) 0 9 9 H 5 2.647531( 8) 4 120.204( 22) 1 65.366( 35) 0 10 10 C 5 2.302238( 9) 4 96.446( 23) 1 65.860( 36) 0 11 11 C 10 1.329238( 10) 5 96.441( 24) 4 -55.755( 37) 0 12 12 H 10 1.070874( 11) 5 85.383( 25) 4 65.836( 38) 0 13 13 C 11 1.471872( 12) 10 120.940( 26) 5 65.856( 39) 0 14 14 H 11 1.075415( 13) 10 119.517( 27) 5 -95.969( 40) 0 15 15 H 13 1.081205( 14) 11 114.056( 28) 10 -190.178( 41) 0 16 16 H 13 1.081298( 15) 11 113.427( 29) 10 42.857( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081242 3 1 0 1.016137 0.000000 -0.369237 4 6 0 -0.840712 1.048403 -0.600404 5 6 0 -0.787178 1.304208 -1.903687 6 1 0 0.068058 1.048832 -2.494984 7 1 0 -1.520741 1.918742 -2.391357 8 1 0 -1.686563 1.386074 -0.028372 9 1 0 -1.578482 -0.519197 -3.652530 10 6 0 -1.639862 -0.718033 -2.599225 11 6 0 -0.746100 -1.479117 -1.975673 12 1 0 -2.544974 -0.402470 -2.121770 13 6 0 -0.683859 -1.523414 -0.505785 14 1 0 0.114484 -1.834686 -2.513707 15 1 0 -0.041498 -2.300407 -0.115071 16 1 0 -1.656187 -1.576662 -0.035734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081242 0.000000 3 H 1.081143 1.770996 0.000000 4 C 1.471880 2.152645 2.144872 0.000000 5 C 2.438162 3.351180 2.703228 1.329229 0.000000 6 H 2.707328 3.727476 2.552979 2.101261 1.070644 7 H 3.422399 4.248903 3.769124 2.104150 1.074053 8 H 2.183232 2.448865 3.056465 1.075503 2.081442 9 H 4.012748 5.016949 4.216827 3.509580 2.647531 10 C 3.156056 4.092744 3.541574 2.784641 2.302238 11 C 2.578321 3.476951 2.806048 2.879006 2.784558 12 H 3.337781 4.110738 3.989344 2.706307 2.459706 13 C 1.744784 2.303716 2.286793 2.578332 3.155986 14 H 3.114146 4.037678 2.962736 3.589615 3.322314 15 H 2.303657 2.593214 2.544615 3.476898 4.092485 16 H 2.286941 2.544888 3.120642 2.806211 3.541728 6 7 8 9 10 6 H 0.000000 7 H 1.814322 0.000000 8 H 3.045752 2.427949 0.000000 9 H 2.551416 2.745440 4.095884 0.000000 10 C 2.459607 2.647638 3.322459 1.073665 0.000000 11 C 2.706116 3.509745 3.589676 2.103843 1.329238 12 H 3.012225 2.551422 2.884107 1.814100 1.070874 13 C 3.337475 4.013003 3.114234 3.422106 2.438251 14 H 2.883952 4.095993 4.449040 2.427666 2.081335 15 H 4.110157 5.017057 4.037808 4.248370 3.351074 16 H 3.989255 4.217246 2.962901 3.769017 2.703516 11 12 13 14 15 11 C 0.000000 12 H 2.101537 0.000000 13 C 1.471872 2.707706 0.000000 14 H 1.075415 3.045911 2.183116 0.000000 15 H 2.152400 3.727788 1.081205 2.448405 0.000000 16 H 2.145026 2.553472 1.081298 3.056503 1.771249 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.9698 H2-C1-C4=114.074 H3-C1-C4=113.4236 C1-C4-C5=120.9324 C4-C5-H6=121.8549 C4-C5-H7=121.8561 H6-C5-H7=115.5492 C1-C4-H8=117.1223 C5-C4-H8=119.5212 C4-C5-H9=120.2043 H6-C5-H9= 73.1217 H7-C5-H9= 83.6849 C4-C5-C10= 96.4456 H6-C5-C10= 85.3819 H7-C5-C10= 96.4563 H9-C5-C10= 23.7632 C5-C10-C11= 96.441 C5-C10-H12= 85.3828 C11-C10-H12=121.8622 C10-C11-C13=120.9398 C10-C11-H14=119.5172 C13-C11-H14=117.1189 C11-C13-H15=114.0563 C11-C13-H16=113.427 H15-C13-H16=109.9843 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840185 1.225409 -0.235579 2 1 0 -1.283717 2.117496 0.184595 3 1 0 -0.839905 1.286428 -1.314999 4 6 0 -1.412139 -0.029223 0.279393 5 6 0 -1.115655 -1.196681 -0.282735 6 1 0 -0.770565 -1.265522 -1.293899 7 1 0 -1.359412 -2.130732 0.188140 8 1 0 -1.824769 -0.008751 1.272380 9 1 0 1.360117 -2.129971 -0.188166 10 6 0 1.116084 -1.196400 0.282630 11 6 0 1.412127 -0.028749 -0.279351 12 1 0 0.770959 -1.265654 1.293997 13 6 0 0.839767 1.225688 0.235625 14 1 0 1.824724 -0.008071 -1.272253 15 1 0 1.283040 2.117699 -0.184886 16 1 0 0.839527 1.286809 1.315194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5716469 3.9969754 2.4502702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5681837114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.647108557 A.U. after 13 cycles Convg = 0.2714D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008619230 -0.026816710 -0.007313527 2 1 -0.000133625 -0.000779213 -0.000544097 3 1 -0.000393985 -0.000522264 -0.000076319 4 6 -0.002575364 0.000548264 -0.001825633 5 6 0.010849348 0.029038453 0.010833445 6 1 -0.000520233 -0.000171999 0.000159428 7 1 0.000952081 0.002630924 0.000816891 8 1 0.000198586 0.000552562 0.000415501 9 1 -0.001020437 -0.002465631 -0.001316921 10 6 -0.010870746 -0.029209727 -0.010163819 11 6 0.000574322 0.001822097 -0.002559467 12 1 0.000687521 0.000094000 -0.000181260 13 6 0.010359696 0.024613840 0.011520817 14 1 -0.000019475 -0.000726830 -0.000163156 15 1 0.000011719 0.000895123 0.000328281 16 1 0.000519822 0.000497112 0.000069836 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209727 RMS 0.009000362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000544( 1) 3 H 1 -0.000344( 2) 2 0.000273( 16) 4 C 1 0.011567( 3) 3 0.000313( 17) 2 0.001496( 30) 0 5 C 4 -0.003498( 4) 1 -0.026776( 18) 3 0.000186( 31) 0 6 H 5 -0.000463( 5) 4 0.000080( 19) 1 0.000570( 32) 0 7 H 5 0.000484( 6) 4 -0.001223( 20) 1 0.004845( 33) 0 8 H 4 0.000238( 7) 1 0.000005( 21) 5 0.001228( 34) 0 9 H 5 0.002873( 8) 4 -0.003877( 22) 1 -0.000043( 35) 0 10 C 5 0.001649( 9) 4 -0.121891( 23) 1 -0.071494( 36) 0 11 C 10 -0.003507( 10) 5 -0.122916( 24) 4 0.000987( 37) 0 12 H 10 -0.000634( 11) 5 -0.000677( 25) 4 -0.000029( 38) 0 13 C 11 0.011581( 12) 10 -0.026600( 26) 5 -0.064969( 39) 0 14 H 11 0.000306( 13) 10 0.000410( 27) 5 -0.001147( 40) 0 15 H 13 -0.000518( 14) 11 0.001147( 28) 10 0.001066( 41) 0 16 H 13 -0.000462( 15) 11 0.000580( 29) 10 -0.000897( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.122915711 RMS 0.031274023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 18 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.77715 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04325 -0.00002 0.00000 -0.00003 -0.00003 2.04322 B2 2.04306 0.00004 0.00000 0.00004 0.00004 2.04311 B3 2.78145 -0.00010 0.00000 -0.00012 -0.00012 2.78133 B4 2.51188 0.00009 0.00000 0.00005 0.00005 2.51193 B5 2.02322 -0.00010 0.00000 -0.00013 -0.00013 2.02309 B6 2.02967 0.00016 0.00000 0.00021 0.00021 2.02988 B7 2.03241 0.00017 0.00000 0.00023 0.00023 2.03263 B8 5.00311 0.00049 0.00000 0.00088 0.00088 5.00398 B9 4.35060 0.00015 0.00000 0.00013 0.00013 4.35073 B10 2.51190 0.00001 0.00000 0.00004 0.00004 2.51193 B11 2.02366 -0.00034 0.00000 -0.00044 -0.00044 2.02322 B12 2.78144 -0.00012 0.00000 -0.00012 -0.00012 2.78131 B13 2.03224 0.00026 0.00000 0.00035 0.00035 2.03259 B14 2.04318 0.00002 0.00000 0.00002 0.00002 2.04320 B15 2.04336 -0.00012 0.00000 -0.00017 -0.00017 2.04319 A1 1.91934 0.00001 0.00000 0.00006 0.00006 1.91940 A2 1.97961 0.00000 0.00000 0.00005 0.00005 1.97966 A3 2.11067 0.00007 0.00000 0.00004 0.00004 2.11071 A4 2.12677 -0.00001 0.00000 -0.00002 -0.00002 2.12675 A5 2.12679 -0.00003 0.00000 -0.00003 -0.00003 2.12676 A6 2.04417 -0.00003 0.00000 -0.00002 -0.00002 2.04415 A7 2.09796 0.00034 0.00000 0.00003 0.00003 2.09799 A8 1.68329 -0.00010 0.00000 -0.00005 -0.00005 1.68325 A9 1.68321 0.00009 0.00000 -0.00004 -0.00004 1.68318 A10 1.49021 0.00011 0.00000 0.00012 0.00012 1.49033 A11 2.11080 0.00003 0.00000 0.00003 0.00003 2.11083 A12 2.08597 0.00004 0.00000 0.00002 0.00002 2.08599 A13 1.99066 0.00006 0.00000 0.00010 0.00010 1.99075 A14 1.97967 0.00003 0.00000 0.00007 0.00007 1.97974 D1 2.25288 0.00012 0.00000 0.00030 0.00030 2.25318 D2 0.74786 -0.00008 0.00000 -0.00022 -0.00022 0.74764 D3 -0.39612 -0.00008 0.00000 -0.00004 -0.00004 -0.39615 D4 2.92514 0.00023 0.00000 0.00033 0.00033 2.92547 D5 2.83171 0.00006 0.00000 0.00014 0.00014 2.83185 D6 1.14085 0.00002 0.00000 0.00006 0.00006 1.14091 D7 1.14948 0.00005 0.00000 0.00007 0.00007 1.14955 D8 -0.97310 -0.00004 0.00000 0.00000 0.00000 -0.97311 D9 1.14905 0.00007 0.00000 0.00007 0.00007 1.14913 D10 1.14941 0.00010 0.00000 0.00008 0.00008 1.14949 D11 -1.67497 -0.00002 0.00000 -0.00006 -0.00006 -1.67503 D12 -3.31924 0.00005 0.00000 0.00007 0.00007 -3.31917 D13 0.74800 -0.00011 0.00000 -0.00021 -0.00021 0.74779 Item Value Threshold Pt 18 Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in energy=-2.147683D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081227( 1) 3 3 H 1 1.081165( 2) 2 109.973( 16) 4 4 C 1 1.471817( 3) 3 113.426( 17) 2 129.098( 30) 0 5 5 C 4 1.329256( 4) 1 120.935( 18) 3 42.836( 31) 0 6 6 H 5 1.070575( 5) 4 121.854( 19) 1 -22.698( 32) 0 7 7 H 5 1.074166( 6) 4 121.854( 20) 1 167.617( 33) 0 8 8 H 4 1.075624( 7) 1 117.121( 21) 5 162.253( 34) 0 9 9 H 5 2.647995( 8) 4 120.206( 22) 1 65.369( 35) 0 10 10 C 5 2.302305( 9) 4 96.443( 23) 1 65.864( 36) 0 11 11 C 10 1.329257( 10) 5 96.439( 24) 4 -55.755( 37) 0 12 12 H 10 1.070642( 11) 5 85.390( 25) 4 65.840( 38) 0 13 13 C 11 1.471807( 12) 10 120.942( 26) 5 65.861( 39) 0 14 14 H 11 1.075600( 13) 10 119.519( 27) 5 -95.972( 40) 0 15 15 H 13 1.081215( 14) 11 114.062( 28) 10 -190.174( 41) 0 16 16 H 13 1.081208( 15) 11 113.431( 29) 10 42.845( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081227 3 1 0 1.016134 0.000000 -0.369309 4 6 0 -0.840877 1.048083 -0.600578 5 6 0 -0.787357 1.303763 -1.903913 6 1 0 0.067926 1.048563 -2.495094 7 1 0 -1.520972 1.918387 -2.391642 8 1 0 -1.686858 1.385757 -0.028512 9 1 0 -1.578415 -0.520244 -3.652941 10 6 0 -1.639722 -0.718785 -2.599170 11 6 0 -0.745799 -1.479595 -1.975478 12 1 0 -2.544773 -0.403448 -2.121973 13 6 0 -0.683587 -1.523734 -0.505649 14 1 0 0.114987 -1.835205 -2.513536 15 1 0 -0.041015 -2.300471 -0.114744 16 1 0 -1.655811 -1.576958 -0.035586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081227 0.000000 3 H 1.081165 1.771040 0.000000 4 C 1.471817 2.152677 2.144867 0.000000 5 C 2.438158 3.351237 2.703219 1.329256 0.000000 6 H 2.707322 3.727488 2.552949 2.101218 1.070575 7 H 3.422502 4.249045 3.769211 2.104251 1.074166 8 H 2.183260 2.448945 3.056572 1.075624 2.081575 9 H 4.013232 5.017409 4.217177 3.510062 2.647995 10 C 3.156109 4.092757 3.541540 2.784662 2.302305 11 C 2.578358 3.476904 2.805956 2.878984 2.784589 12 H 3.337875 4.110855 3.989319 2.706445 2.459803 13 C 1.744918 2.303743 2.286790 2.578370 3.156050 14 H 3.114332 4.037762 2.962728 3.589768 3.322497 15 H 2.303696 2.593106 2.544511 3.476870 4.092513 16 H 2.286869 2.544755 3.120490 2.806095 3.541668 6 7 8 9 10 6 H 0.000000 7 H 1.814358 0.000000 8 H 3.045816 2.428085 0.000000 9 H 2.551903 2.746106 4.096473 0.000000 10 C 2.459758 2.647989 3.322590 1.074063 0.000000 11 C 2.706240 3.510039 3.589779 2.104159 1.329257 12 H 3.012267 2.551825 2.884415 1.814209 1.070642 13 C 3.337570 4.013276 3.114378 3.422449 2.438230 14 H 2.884211 4.096422 4.449336 2.427957 2.081521 15 H 4.110227 5.017301 4.037885 4.248723 3.351114 16 H 3.989212 4.217419 2.962886 3.769336 2.703458 11 12 13 14 15 11 C 0.000000 12 H 2.101396 0.000000 13 C 1.471807 2.707684 0.000000 14 H 1.075600 3.045911 2.183196 0.000000 15 H 2.152415 3.727797 1.081215 2.448472 0.000000 16 H 2.144943 2.553505 1.081208 3.056575 1.771243 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.9734 H2-C1-C4=114.0825 H3-C1-C4=113.4264 C1-C4-C5=120.9349 C4-C5-H6=121.8539 C4-C5-H7=121.8543 H6-C5-H7=115.549 C1-C4-H8=117.1213 C5-C4-H8=119.522 C4-C5-H9=120.2058 H6-C5-H9= 73.1255 H7-C5-H9= 83.6964 C4-C5-C10= 96.4428 H6-C5-C10= 85.3886 H7-C5-C10= 96.4707 H9-C5-C10= 23.7675 C5-C10-C11= 96.4389 C5-C10-H12= 85.3898 C11-C10-H12=121.866 C10-C11-C13=120.9415 C10-C11-H14=119.5185 C13-C11-H14=117.1181 C11-C13-H15=114.0618 C11-C13-H16=113.4308 H15-C13-H16=109.9898 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840364 1.225331 -0.235567 2 1 0 -1.283834 2.117440 0.184584 3 1 0 -0.839934 1.286326 -1.315010 4 6 0 -1.412130 -0.029318 0.279395 5 6 0 -1.115584 -1.196785 -0.282745 6 1 0 -0.770607 -1.265594 -1.293877 7 1 0 -1.359543 -2.130929 0.188096 8 1 0 -1.824861 -0.008853 1.272472 9 1 0 1.360655 -2.130157 -0.188229 10 6 0 1.116210 -1.196292 0.282679 11 6 0 1.412117 -0.028601 -0.279334 12 1 0 0.771270 -1.265634 1.293857 13 6 0 0.839729 1.225754 0.235625 14 1 0 1.824838 -0.007866 -1.272383 15 1 0 1.282808 2.117851 -0.184935 16 1 0 0.839339 1.286876 1.315104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715740 3.9967726 2.4501770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5640628539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.647109223 A.U. after 8 cycles Convg = 0.1626D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008583909 -0.026863452 -0.007339148 2 1 -0.000134651 -0.000767017 -0.000537306 3 1 -0.000407010 -0.000511395 -0.000063538 4 6 -0.002652807 0.000601416 -0.001794149 5 6 0.010750367 0.029100751 0.010848086 6 1 -0.000483730 -0.000192891 0.000126270 7 1 0.001000627 0.002568178 0.000851749 8 1 0.000265515 0.000525555 0.000363644 9 1 -0.001025762 -0.002509694 -0.001023349 10 6 -0.010694593 -0.029222985 -0.010519733 11 6 0.000673385 0.001771113 -0.002658165 12 1 0.000545176 0.000155898 -0.000098423 13 6 0.010415255 0.024643838 0.011528949 14 1 -0.000130675 -0.000676594 -0.000097739 15 1 0.000000000 0.000896272 0.000318774 16 1 0.000462814 0.000481007 0.000094079 ------------------------------------------------------------------- Cartesian Forces: Max 0.029222985 RMS 0.009013062 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000537( 1) 3 H 1 -0.000361( 2) 2 0.000275( 16) 4 C 1 0.011586( 3) 3 0.000313( 17) 2 0.001473( 30) 0 5 C 4 -0.003528( 4) 1 -0.026795( 18) 3 0.000198( 31) 0 6 H 5 -0.000410( 5) 4 0.000086( 19) 1 0.000588( 32) 0 7 H 5 0.000399( 6) 4 -0.001223( 20) 1 0.004815( 33) 0 8 H 4 0.000150( 7) 1 0.000014( 21) 5 0.001222( 34) 0 9 H 5 0.002711( 8) 4 -0.005122( 22) 1 -0.000046( 35) 0 10 C 5 0.001676( 9) 4 -0.120632( 23) 1 -0.071459( 36) 0 11 C 10 -0.003529( 10) 5 -0.122924( 24) 4 0.001020( 37) 0 12 H 10 -0.000459( 11) 5 -0.000702( 25) 4 -0.000032( 38) 0 13 C 11 0.011605( 12) 10 -0.026623( 26) 5 -0.064953( 39) 0 14 H 11 0.000168( 13) 10 0.000399( 27) 5 -0.001143( 40) 0 15 H 13 -0.000529( 14) 11 0.001134( 28) 10 0.001051( 41) 0 16 H 13 -0.000399( 15) 11 0.000574( 29) 10 -0.000872( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.122924167 RMS 0.031160700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 18 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 141.78235 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 B2 2.04311 0.00000 0.00000 0.00001 0.00000 2.04311 B3 2.78133 0.00000 0.00000 0.00000 0.00000 2.78133 B4 2.51193 -0.00002 0.00000 -0.00001 -0.00001 2.51192 B5 2.02309 0.00000 0.00000 0.00000 0.00000 2.02310 B6 2.02988 0.00000 0.00000 0.00000 0.00000 2.02988 B7 2.03263 0.00000 0.00000 0.00000 0.00000 2.03263 B8 5.00398 0.00001 -0.00003 0.00003 0.00000 5.00399 B9 4.35073 -0.00001 -0.00001 0.00000 -0.00001 4.35071 B10 2.51193 -0.00001 0.00000 -0.00001 -0.00001 2.51192 B11 2.02322 0.00001 0.00001 0.00000 0.00001 2.02323 B12 2.78131 0.00000 0.00000 0.00000 0.00000 2.78131 B13 2.03259 0.00000 -0.00001 0.00000 -0.00001 2.03258 B14 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 B15 2.04319 0.00000 0.00000 0.00000 0.00001 2.04319 A1 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A2 1.97966 0.00000 0.00000 0.00000 0.00000 1.97966 A3 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A4 2.12675 0.00001 0.00000 0.00001 0.00001 2.12676 A5 2.12676 0.00001 0.00000 0.00001 0.00001 2.12676 A6 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 A7 2.09799 -0.00001 0.00000 0.00000 0.00000 2.09799 A8 1.68325 0.00001 0.00000 0.00000 0.00001 1.68325 A9 1.68318 0.00000 0.00000 0.00000 0.00000 1.68318 A10 1.49033 0.00000 0.00000 0.00000 0.00000 1.49033 A11 2.11083 0.00000 0.00000 0.00000 0.00000 2.11083 A12 2.08599 0.00000 0.00000 0.00000 0.00000 2.08599 A13 1.99075 0.00000 0.00000 0.00000 0.00000 1.99076 A14 1.97974 0.00000 0.00000 0.00000 0.00000 1.97974 D1 2.25318 -0.00001 0.00000 -0.00002 -0.00002 2.25316 D2 0.74764 0.00001 0.00000 0.00001 0.00002 0.74765 D3 -0.39615 0.00000 0.00000 0.00000 -0.00001 -0.39616 D4 2.92547 0.00000 0.00000 0.00000 0.00000 2.92547 D5 2.83185 0.00000 0.00000 0.00000 0.00000 2.83185 D6 1.14091 0.00000 0.00000 0.00000 0.00000 1.14091 D7 1.14955 0.00000 0.00000 0.00000 0.00000 1.14955 D8 -0.97311 0.00000 0.00000 0.00000 0.00000 -0.97311 D9 1.14913 0.00000 0.00000 0.00001 0.00001 1.14913 D10 1.14949 0.00000 0.00000 0.00000 0.00000 1.14949 D11 -1.67503 0.00000 0.00000 0.00000 0.00000 -1.67503 D12 -3.31917 -0.00001 0.00000 -0.00001 -0.00001 -3.31917 D13 0.74779 0.00001 0.00000 0.00002 0.00002 0.74781 Item Value Threshold Pt 18 Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in energy=-2.666734D-10 Optimization completed. -- Optimized point # 18 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0812 -DE/DX = -0.0005 ! ! B2 1.0812 -DE/DX = -0.0004 ! ! B3 1.4718 -DE/DX = 0.0116 ! ! B4 1.3292 -DE/DX = -0.0035 ! ! B5 1.0706 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0001 ! ! B8 2.648 -DE/DX = 0.0027 ! ! B9 2.3023 -DE/DX = 0.0017 ! ! B10 1.3293 -DE/DX = -0.0035 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.4718 -DE/DX = 0.0116 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0812 -DE/DX = -0.0005 ! ! B15 1.0812 -DE/DX = -0.0004 ! ! A1 109.9734 -DE/DX = 0.0003 ! ! A2 113.4262 -DE/DX = 0.0003 ! ! A3 120.9348 -DE/DX = -0.0268 ! ! A4 121.8545 -DE/DX = 0.0001 ! ! A5 121.8546 -DE/DX = -0.0012 ! ! A6 117.1212 -DE/DX = 0.0 ! ! A7 120.2059 -DE/DX = -0.0051 ! ! A8 96.4431 -DE/DX = -0.1206 ! ! A9 96.4391 -DE/DX = -0.1229 ! ! A10 85.3897 -DE/DX = -0.0007 ! ! A11 120.9415 -DE/DX = -0.0266 ! ! A12 119.5186 -DE/DX = 0.0004 ! ! A13 114.0619 -DE/DX = 0.0011 ! ! A14 113.4308 -DE/DX = 0.0006 ! ! D1 129.0964 -DE/DX = 0.0015 ! ! D2 42.8372 -DE/DX = 0.0002 ! ! D3 -22.6983 -DE/DX = 0.0006 ! ! D4 167.6169 -DE/DX = 0.0048 ! ! D5 162.2528 -DE/DX = 0.0012 ! ! D6 65.3693 -DE/DX = 0.0 ! ! D7 65.8644 -DE/DX = -0.0715 ! ! D8 -55.7549 -DE/DX = 0.001 ! ! D9 65.8404 -DE/DX = 0.0 ! ! D10 65.8609 -DE/DX = -0.065 ! ! D11 -95.9721 -DE/DX = -0.0011 ! ! D12 -190.1747 -DE/DX = 0.0011 ! ! D13 42.8464 -DE/DX = -0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.28561 NET REACTION COORDINATE UP TO THIS POINT = 1.79693 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081446( 1) 3 3 H 1 1.081471( 2) 2 109.791( 16) 4 4 C 1 1.475126( 3) 3 113.189( 17) 2 128.428( 30) 0 5 5 C 4 1.327727( 4) 1 120.987( 18) 3 42.952( 31) 0 6 6 H 5 1.070450( 5) 4 121.900( 19) 1 -22.005( 32) 0 7 7 H 5 1.074250( 6) 4 121.925( 20) 1 167.368( 33) 0 8 8 H 4 1.075729( 7) 1 117.099( 21) 5 162.513( 34) 0 9 9 H 5 2.662908( 8) 4 119.738( 22) 1 65.305( 35) 0 10 10 C 5 2.317893( 9) 4 96.111( 23) 1 65.783( 36) 0 11 11 C 10 1.327722( 10) 5 96.107( 24) 4 -55.776( 37) 0 12 12 H 10 1.070362( 11) 5 84.903( 25) 4 65.829( 38) 0 13 13 C 11 1.475112( 12) 10 120.994( 26) 5 65.780( 39) 0 14 14 H 11 1.075765( 13) 10 119.561( 27) 5 -96.308( 40) 0 15 15 H 13 1.081462( 14) 11 113.836( 28) 10 -190.735( 41) 0 16 16 H 13 1.081408( 15) 11 113.195( 29) 10 42.963( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081446 3 1 0 1.017590 0.000000 -0.366183 4 6 0 -0.831908 1.062238 -0.596302 5 6 0 -0.771608 1.329431 -1.895467 6 1 0 0.078900 1.063817 -2.488719 7 1 0 -1.500312 1.950929 -2.382029 8 1 0 -1.675204 1.404295 -0.022680 9 1 0 -1.577065 -0.496642 -3.658355 10 6 0 -1.640814 -0.698750 -2.605111 11 6 0 -0.749923 -1.460282 -1.981229 12 1 0 -2.540429 -0.372247 -2.125773 13 6 0 -0.687861 -1.505177 -0.508108 14 1 0 0.108873 -1.821525 -2.519042 15 1 0 -0.053327 -2.290792 -0.121153 16 1 0 -1.662281 -1.558655 -0.042179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081446 0.000000 3 H 1.081471 1.769497 0.000000 4 C 1.475126 2.152965 2.145214 0.000000 5 C 2.440402 3.350340 2.703206 1.327727 0.000000 6 H 2.707703 3.726126 2.553038 2.100195 1.070450 7 H 3.425073 4.248850 3.769561 2.103654 1.074250 8 H 2.186062 2.448969 3.056334 1.075729 2.080725 9 H 4.014642 5.019911 4.221052 3.515898 2.662908 10 C 3.157075 4.095268 3.545160 2.791187 2.317893 11 C 2.572952 3.474880 2.804443 2.878864 2.791115 12 H 3.333355 4.108358 3.986756 2.704825 2.465253 13 C 1.731151 2.294644 2.279092 2.572965 3.157020 14 H 3.110528 4.036499 2.962857 3.591392 3.330558 15 H 2.294614 2.587821 2.540597 3.474877 4.095135 16 H 2.279114 2.540692 3.117064 2.804577 3.545280 6 7 8 9 10 6 H 0.000000 7 H 1.814459 0.000000 8 H 3.045350 2.428153 0.000000 9 H 2.558378 2.761431 4.103818 0.000000 10 C 2.465279 2.662762 3.330604 1.074354 0.000000 11 C 2.704731 3.515692 3.591359 2.103691 1.327722 12 H 3.009134 2.558252 2.885778 1.814484 1.070362 13 C 3.333237 4.014514 3.110548 3.425184 2.440464 14 H 2.885657 4.103616 4.452041 2.428114 2.080730 15 H 4.108072 5.019714 4.036564 4.248830 3.350337 16 H 3.986806 4.221174 2.963042 3.769862 2.703426 11 12 13 14 15 11 C 0.000000 12 H 2.100149 0.000000 13 C 1.475112 2.707837 0.000000 14 H 1.075765 3.045303 2.186028 0.000000 15 H 2.152877 3.726258 1.081462 2.448753 0.000000 16 H 2.145225 2.553443 1.081408 3.056295 1.769462 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.7915 H2-C1-C4=113.8434 H3-C1-C4=113.1893 C1-C4-C5=120.987 C4-C5-H6=121.8999 C4-C5-H7=121.925 H6-C5-H7=115.5626 C1-C4-H8=117.0985 C5-C4-H8=119.5631 C4-C5-H9=119.7383 H6-C5-H9= 72.7389 H7-C5-H9= 83.7829 C4-C5-C10= 96.111 H6-C5-C10= 84.9027 H7-C5-C10= 96.499 H9-C5-C10= 23.6316 C5-C10-C11= 96.1074 C5-C10-H12= 84.903 C11-C10-H12=121.9031 C10-C11-C13=120.9935 C10-C11-H14=119.561 C13-C11-H14=117.0941 C11-C13-H15=113.8359 C11-C13-H16=113.1953 H15-C13-H16=109.7918 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833596 1.225903 0.234276 2 1 0 1.281256 2.116901 -0.184351 3 1 0 0.838388 1.286361 1.314045 4 6 0 1.412003 -0.029972 -0.279749 5 6 0 1.123221 -1.196736 0.284276 6 1 0 0.770024 -1.265670 1.292424 7 1 0 1.367464 -2.131074 -0.186225 8 1 0 1.826769 -0.008360 -1.272067 9 1 0 -1.368713 -2.130419 0.186388 10 6 0 -1.123862 -1.196201 -0.284273 11 6 0 -1.411984 -0.029242 0.279676 12 1 0 -0.770734 -1.265454 -1.292330 13 6 0 -0.832936 1.226345 -0.234289 14 1 0 -1.826760 -0.007372 1.272024 15 1 0 -1.280134 2.117487 0.184565 16 1 0 -0.837787 1.287017 -1.313983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5706171 3.9916754 2.4478438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5435006798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.648938326 A.U. after 13 cycles Convg = 0.2600D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008462231 -0.025276208 -0.007258601 2 1 -0.000144442 -0.000817852 -0.000522342 3 1 -0.000465192 -0.000585019 -0.000108947 4 6 -0.002534552 0.000358186 -0.001215050 5 6 0.010645556 0.028644332 0.010471027 6 1 -0.000398234 -0.000082486 0.000124375 7 1 0.001135660 0.002688406 0.000985970 8 1 0.000356552 0.000496454 0.000364465 9 1 -0.001120493 -0.002726445 -0.000858530 10 6 -0.010736676 -0.028467113 -0.010917190 11 6 0.001092828 0.001445585 -0.002204410 12 1 0.000341699 0.000107013 -0.000098099 13 6 0.010045209 0.023368789 0.010793425 14 1 -0.000229782 -0.000671086 -0.000010469 15 1 0.000048136 0.000930478 0.000326236 16 1 0.000425961 0.000586965 0.000128142 ------------------------------------------------------------------- Cartesian Forces: Max 0.028644332 RMS 0.008725513 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000522( 1) 3 H 1 -0.000401( 2) 2 0.000295( 16) 4 C 1 0.010906( 3) 3 0.000346( 17) 2 0.001573( 30) 0 5 C 4 -0.002845( 4) 1 -0.025699( 18) 3 0.000089( 31) 0 6 H 5 -0.000365( 5) 4 0.000087( 19) 1 0.000368( 32) 0 7 H 5 0.000338( 6) 4 -0.001318( 20) 1 0.005155( 33) 0 8 H 4 0.000073( 7) 1 -0.000055( 21) 5 0.001280( 34) 0 9 H 5 0.002777( 8) 4 -0.006589( 22) 1 -0.000067( 35) 0 10 C 5 0.002599( 9) 4 -0.114451( 23) 1 -0.069224( 36) 0 11 C 10 -0.002836( 10) 5 -0.117842( 24) 4 0.001026( 37) 0 12 H 10 -0.000298( 11) 5 -0.000443( 25) 4 0.000054( 38) 0 13 C 11 0.010918( 12) 10 -0.025470( 26) 5 -0.062587( 39) 0 14 H 11 0.000047( 13) 10 0.000473( 27) 5 -0.001182( 40) 0 15 H 13 -0.000531( 14) 11 0.001149( 28) 10 0.001147( 41) 0 16 H 13 -0.000358( 15) 11 0.000598( 29) 10 -0.001077( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.117841683 RMS 0.029823779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 19 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.60671 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04364 0.00001 0.00000 0.00001 0.00001 2.04365 B2 2.04368 -0.00004 0.00000 -0.00006 -0.00006 2.04362 B3 2.78758 -0.00013 0.00000 -0.00018 -0.00018 2.78740 B4 2.50904 0.00021 0.00000 0.00021 0.00021 2.50925 B5 2.02286 0.00006 0.00000 0.00007 0.00007 2.02292 B6 2.03004 -0.00007 0.00000 -0.00009 -0.00009 2.02995 B7 2.03283 -0.00008 0.00000 -0.00010 -0.00010 2.03273 B8 5.03217 0.00016 0.00000 0.00056 0.00056 5.03272 B9 4.38018 0.00018 0.00000 0.00016 0.00016 4.38035 B10 2.50903 0.00023 0.00000 0.00022 0.00022 2.50925 B11 2.02269 0.00018 0.00000 0.00023 0.00023 2.02292 B12 2.78756 -0.00013 0.00000 -0.00018 -0.00018 2.78738 B13 2.03290 -0.00013 0.00000 -0.00017 -0.00017 2.03274 B14 2.04367 -0.00001 0.00000 -0.00002 -0.00002 2.04365 B15 2.04357 0.00004 0.00000 0.00004 0.00004 2.04360 A1 1.91622 0.00001 0.00000 0.00007 0.00007 1.91630 A2 1.97553 0.00004 0.00000 0.00012 0.00012 1.97565 A3 2.11162 0.00003 0.00000 0.00004 0.00004 2.11166 A4 2.12755 -0.00007 0.00000 -0.00012 -0.00012 2.12743 A5 2.12799 -0.00008 0.00000 -0.00009 -0.00009 2.12790 A6 2.04375 0.00000 0.00000 0.00004 0.00004 2.04380 A7 2.08983 -0.00030 0.00000 -0.00018 -0.00018 2.08965 A8 1.67745 0.00013 0.00000 -0.00005 -0.00005 1.67741 A9 1.67739 0.00003 0.00000 -0.00005 -0.00005 1.67734 A10 1.48184 0.00010 0.00000 0.00012 0.00012 1.48196 A11 2.11174 0.00007 0.00000 0.00004 0.00004 2.11178 A12 2.08673 -0.00001 0.00000 -0.00005 -0.00005 2.08668 A13 1.98681 0.00003 0.00000 0.00007 0.00007 1.98688 A14 1.97563 0.00005 0.00000 0.00011 0.00011 1.97574 D1 2.24149 0.00018 0.00000 0.00042 0.00042 2.24191 D2 0.74965 -0.00012 0.00000 -0.00031 -0.00031 0.74934 D3 -0.38405 -0.00007 0.00000 -0.00002 -0.00002 -0.38407 D4 2.92112 0.00026 0.00000 0.00042 0.00042 2.92154 D5 2.83638 0.00005 0.00000 0.00016 0.00016 2.83654 D6 1.13979 0.00000 0.00000 0.00006 0.00006 1.13985 D7 1.14812 0.00001 0.00000 0.00008 0.00008 1.14821 D8 -0.97348 0.00002 0.00000 0.00004 0.00004 -0.97343 D9 1.14894 0.00003 0.00000 0.00003 0.00003 1.14897 D10 1.14807 0.00004 0.00000 0.00008 0.00008 1.14815 D11 -1.68090 -0.00005 0.00000 -0.00010 -0.00010 -1.68100 D12 -3.32896 0.00010 0.00000 0.00014 0.00014 -3.32882 D13 0.74984 -0.00019 0.00000 -0.00033 -0.00033 0.74951 Item Value Threshold Pt 19 Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in energy=-6.941133D-08 Optimization completed. -- Optimized point # 19 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0815 -DE/DX = -0.0005 ! ! B2 1.0814 -DE/DX = -0.0004 ! ! B3 1.475 -DE/DX = 0.0109 ! ! B4 1.3278 -DE/DX = -0.0028 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.6632 -DE/DX = 0.0028 ! ! B9 2.318 -DE/DX = 0.0026 ! ! B10 1.3278 -DE/DX = -0.0028 ! ! B11 1.0705 -DE/DX = -0.0003 ! ! B12 1.475 -DE/DX = 0.0109 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0815 -DE/DX = -0.0005 ! ! B15 1.0814 -DE/DX = -0.0004 ! ! A1 109.7957 -DE/DX = 0.0003 ! ! A2 113.1963 -DE/DX = 0.0003 ! ! A3 120.989 -DE/DX = -0.0257 ! ! A4 121.8929 -DE/DX = 0.0001 ! ! A5 121.9198 -DE/DX = -0.0013 ! ! A6 117.1009 -DE/DX = -0.0001 ! ! A7 119.728 -DE/DX = -0.0066 ! ! A8 96.1083 -DE/DX = -0.1145 ! ! A9 96.1044 -DE/DX = -0.1178 ! ! A10 84.91 -DE/DX = -0.0004 ! ! A11 120.9959 -DE/DX = -0.0255 ! ! A12 119.5582 -DE/DX = 0.0005 ! ! A13 113.8399 -DE/DX = 0.0011 ! ! A14 113.2015 -DE/DX = 0.0006 ! ! D1 128.4518 -DE/DX = 0.0016 ! ! D2 42.9338 -DE/DX = 0.0001 ! ! D3 -22.0055 -DE/DX = 0.0004 ! ! D4 167.3917 -DE/DX = 0.0052 ! ! D5 162.5219 -DE/DX = 0.0013 ! ! D6 65.3085 -DE/DX = -0.0001 ! ! D7 65.7875 -DE/DX = -0.0692 ! ! D8 -55.7736 -DE/DX = 0.001 ! ! D9 65.8309 -DE/DX = 0.0001 ! ! D10 65.7841 -DE/DX = -0.0626 ! ! D11 -96.3143 -DE/DX = -0.0012 ! ! D12 -190.7275 -DE/DX = 0.0011 ! ! D13 42.9436 -DE/DX = -0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.77668 NET REACTION COORDINATE UP TO THIS POINT = 1.89692 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081711( 1) 3 3 H 1 1.081583( 2) 2 109.627( 16) 4 4 C 1 1.478028( 3) 3 112.983( 17) 2 127.858( 30) 0 5 5 C 4 1.326693( 4) 1 121.047( 18) 3 42.992( 31) 0 6 6 H 5 1.070546( 5) 4 121.914( 19) 1 -21.314( 32) 0 7 7 H 5 1.074012( 6) 4 121.973( 20) 1 167.217( 33) 0 8 8 H 4 1.075475( 7) 1 117.087( 21) 5 162.810( 34) 0 9 9 H 5 2.678856( 8) 4 119.224( 22) 1 65.255( 35) 0 10 10 C 5 2.333834( 9) 4 95.768( 23) 1 65.720( 36) 0 11 11 C 10 1.326702( 10) 5 95.763( 24) 4 -55.786( 37) 0 12 12 H 10 1.070844( 11) 5 84.444( 25) 4 65.824( 38) 0 13 13 C 11 1.478023( 12) 10 121.055( 26) 5 65.716( 39) 0 14 14 H 11 1.075364( 13) 10 119.590( 27) 5 -96.670( 40) 0 15 15 H 13 1.081665( 14) 11 113.625( 28) 10 -191.263( 41) 0 16 16 H 13 1.081766( 15) 11 112.986( 29) 10 43.000( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081711 3 1 0 1.018740 0.000000 -0.363304 4 6 0 -0.824073 1.074322 -0.592708 5 6 0 -0.757111 1.352296 -1.888223 6 1 0 0.089356 1.077133 -2.483074 7 1 0 -1.480854 1.980329 -2.373272 8 1 0 -1.664706 1.420301 -0.018006 9 1 0 -1.575308 -0.479925 -3.662988 10 6 0 -1.640872 -0.683270 -2.610872 11 6 0 -0.751774 -1.443998 -1.985623 12 1 0 -2.536211 -0.346579 -2.129505 13 6 0 -0.690173 -1.488530 -0.509556 14 1 0 0.104857 -1.810285 -2.522674 15 1 0 -0.062361 -2.281277 -0.125624 16 1 0 -1.666792 -1.542010 -0.047418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081711 0.000000 3 H 1.081583 1.768022 0.000000 4 C 1.478028 2.153356 2.145403 0.000000 5 C 2.442807 3.349989 2.703281 1.326693 0.000000 6 H 2.708109 3.725035 2.552919 2.099487 1.070546 7 H 3.427397 4.248710 3.769568 2.103002 1.074012 8 H 2.188338 2.449056 3.055710 1.075475 2.079919 9 H 4.016143 5.022359 4.224610 3.522309 2.678856 10 C 3.158476 4.098108 3.548514 2.798085 2.333834 11 C 2.567682 3.472583 2.802101 2.878780 2.797994 12 H 3.329756 4.106628 3.984628 2.704094 2.471759 13 C 1.718053 2.285649 2.271012 2.567694 3.158400 14 H 3.106768 4.034813 2.962295 3.592859 3.338778 15 H 2.285584 2.581815 2.535645 3.472523 4.097838 16 H 2.271175 2.535926 3.112822 2.802268 3.548674 6 7 8 9 10 6 H 0.000000 7 H 1.814767 0.000000 8 H 3.044841 2.427902 0.000000 9 H 2.566658 2.779413 4.111538 0.000000 10 C 2.471647 2.678958 3.338942 1.073590 0.000000 11 C 2.703897 3.522477 3.592933 2.102665 1.326702 12 H 3.007585 2.566652 2.887874 1.814576 1.070844 13 C 3.329424 4.016415 3.106869 3.427081 2.442908 14 H 2.887731 4.111637 4.454369 2.427577 2.079787 15 H 4.106032 5.022482 4.034943 4.248155 3.349892 16 H 3.984518 4.225049 2.962458 3.769449 2.703591 11 12 13 14 15 11 C 0.000000 12 H 2.099820 0.000000 13 C 1.478023 2.708532 0.000000 14 H 1.075364 3.045039 2.188205 0.000000 15 H 2.153119 3.725389 1.081665 2.448600 0.000000 16 H 2.145578 2.553435 1.081766 3.055749 1.768284 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.6273 H2-C1-C4=113.6415 H3-C1-C4=112.9827 C1-C4-C5=121.0471 C4-C5-H6=121.9142 C4-C5-H7=121.9729 H6-C5-H7=115.6056 C1-C4-H8=117.087 C5-C4-H8=119.5946 C4-C5-H9=119.2236 H6-C5-H9= 72.3967 H7-C5-H9= 83.9685 C4-C5-C10= 95.7682 H6-C5-C10= 84.4438 H7-C5-C10= 96.6039 H9-C5-C10= 23.4595 C5-C10-C11= 95.7633 C5-C10-H12= 84.4444 C11-C10-H12=121.9215 C10-C11-C13=121.0552 C10-C11-H14=119.59 C13-C11-H14=117.0835 C11-C13-H15=113.6249 C11-C13-H16=112.9859 H15-C13-H16=109.6412 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827080 1.226437 -0.232874 2 1 0 -1.278041 2.116789 0.184265 3 1 0 -0.836153 1.286390 -1.312756 4 6 0 -1.411847 -0.030260 0.280281 5 6 0 -1.131143 -1.196793 -0.285862 6 1 0 -0.770215 -1.265588 -1.291380 7 1 0 -1.377089 -2.130766 0.183933 8 1 0 -1.828688 -0.007532 1.271428 9 1 0 1.377868 -2.129933 -0.183961 10 6 0 1.131609 -1.196483 0.285746 11 6 0 1.411837 -0.029748 -0.280239 12 1 0 0.770615 -1.265720 1.291528 13 6 0 0.826628 1.226737 0.232914 14 1 0 1.828640 -0.006803 -1.271277 15 1 0 1.277297 2.117031 -0.184545 16 1 0 0.835735 1.286795 1.312973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5694591 3.9854444 2.4450804 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5120218304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.650718539 A.U. after 13 cycles Convg = 0.2489D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008253714 -0.023703318 -0.007056636 2 1 -0.000156500 -0.000811458 -0.000551759 3 1 -0.000394239 -0.000582363 -0.000170182 4 6 -0.002209418 0.000227497 -0.001175900 5 6 0.010750284 0.027821715 0.010541603 6 1 -0.000463961 0.000079688 0.000169891 7 1 0.001104730 0.002884943 0.000965097 8 1 0.000237228 0.000542383 0.000503893 9 1 -0.001149696 -0.002735698 -0.001441176 10 6 -0.010900192 -0.027879061 -0.010017678 11 6 0.000817460 0.001466850 -0.001831798 12 1 0.000617440 -0.000109222 -0.000345107 13 6 0.009434785 0.022086855 0.010094923 14 1 0.000011330 -0.000801223 -0.000123296 15 1 0.000047265 0.000916999 0.000352195 16 1 0.000507197 0.000595413 0.000085931 ------------------------------------------------------------------- Cartesian Forces: Max 0.027879061 RMS 0.008409619 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000552( 1) 3 H 1 -0.000314( 2) 2 0.000320( 16) 4 C 1 0.010214( 3) 3 0.000329( 17) 2 0.001562( 30) 0 5 C 4 -0.002611( 4) 1 -0.024572( 18) 3 0.000050( 31) 0 6 H 5 -0.000482( 5) 4 0.000196( 19) 1 0.000164( 32) 0 7 H 5 0.000507( 6) 4 -0.001317( 20) 1 0.005389( 33) 0 8 H 4 0.000258( 7) 1 -0.000132( 21) 5 0.001322( 34) 0 9 H 5 0.003177( 8) 4 -0.004495( 22) 1 -0.000114( 35) 0 10 C 5 0.003597( 9) 4 -0.110727( 23) 1 -0.066164( 36) 0 11 C 10 -0.002621( 10) 5 -0.111749( 24) 4 0.001366( 37) 0 12 H 10 -0.000706( 11) 5 -0.000203( 25) 4 0.000129( 38) 0 13 C 11 0.010224( 12) 10 -0.024262( 26) 5 -0.059518( 39) 0 14 H 11 0.000344( 13) 10 0.000559( 27) 5 -0.001203( 40) 0 15 H 13 -0.000520( 14) 11 0.001192( 28) 10 0.001119( 41) 0 16 H 13 -0.000451( 15) 11 0.000588( 29) 10 -0.001086( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.111749460 RMS 0.028523962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 20 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.58938 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04414 -0.00004 0.00000 -0.00006 -0.00006 2.04408 B2 2.04390 0.00008 0.00000 0.00009 0.00009 2.04399 B3 2.79307 -0.00011 0.00000 -0.00013 -0.00013 2.79294 B4 2.50709 0.00006 0.00000 0.00003 0.00003 2.50711 B5 2.02304 -0.00011 0.00000 -0.00014 -0.00014 2.02290 B6 2.02959 0.00018 0.00000 0.00025 0.00025 2.02984 B7 2.03235 0.00020 0.00000 0.00027 0.00027 2.03262 B8 5.06230 0.00051 0.00000 0.00095 0.00095 5.06325 B9 4.41031 0.00018 0.00000 0.00016 0.00016 4.41047 B10 2.50710 -0.00003 0.00000 0.00001 0.00001 2.50711 B11 2.02360 -0.00042 0.00000 -0.00055 -0.00055 2.02305 B12 2.79306 -0.00013 0.00000 -0.00013 -0.00013 2.79293 B13 2.03214 0.00031 0.00000 0.00043 0.00043 2.03257 B14 2.04405 0.00001 0.00000 0.00001 0.00001 2.04406 B15 2.04424 -0.00011 0.00000 -0.00016 -0.00016 2.04408 A1 1.91336 0.00001 0.00000 0.00007 0.00007 1.91342 A2 1.97192 0.00001 0.00000 0.00005 0.00005 1.97197 A3 2.11267 0.00007 0.00000 0.00005 0.00005 2.11272 A4 2.12780 0.00000 0.00000 0.00000 0.00000 2.12780 A5 2.12883 -0.00002 0.00000 -0.00003 -0.00003 2.12880 A6 2.04355 -0.00003 0.00000 -0.00003 -0.00003 2.04353 A7 2.08084 0.00039 0.00000 0.00004 0.00004 2.08088 A8 1.67147 -0.00007 0.00000 -0.00005 -0.00005 1.67142 A9 1.67138 0.00014 0.00000 -0.00004 -0.00004 1.67135 A10 1.47383 0.00011 0.00000 0.00012 0.00012 1.47395 A11 2.11281 0.00003 0.00000 0.00003 0.00003 2.11284 A12 2.08724 0.00004 0.00000 0.00003 0.00003 2.08727 A13 1.98313 0.00006 0.00000 0.00010 0.00010 1.98323 A14 1.97198 0.00003 0.00000 0.00007 0.00007 1.97204 D1 2.23155 0.00011 0.00000 0.00029 0.00029 2.23183 D2 0.75035 -0.00008 0.00000 -0.00022 -0.00022 0.75013 D3 -0.37201 -0.00007 0.00000 -0.00002 -0.00002 -0.37203 D4 2.91849 0.00023 0.00000 0.00035 0.00035 2.91884 D5 2.84157 0.00006 0.00000 0.00015 0.00015 2.84172 D6 1.13892 0.00002 0.00000 0.00007 0.00007 1.13898 D7 1.14703 0.00009 0.00000 0.00008 0.00008 1.14712 D8 -0.97365 -0.00004 0.00000 -0.00001 -0.00001 -0.97365 D9 1.14885 0.00008 0.00000 0.00009 0.00009 1.14893 D10 1.14696 0.00014 0.00000 0.00009 0.00009 1.14705 D11 -1.68721 -0.00002 0.00000 -0.00006 -0.00006 -1.68726 D12 -3.33817 0.00004 0.00000 0.00005 0.00005 -3.33812 D13 0.75049 -0.00009 0.00000 -0.00021 -0.00021 0.75028 Item Value Threshold Pt 20 Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in energy=-2.878955D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081681( 1) 3 3 H 1 1.081633( 2) 2 109.631( 16) 4 4 C 1 1.477961( 3) 3 112.986( 17) 2 127.875( 30) 0 5 5 C 4 1.326706( 4) 1 121.050( 18) 3 42.979( 31) 0 6 6 H 5 1.070471( 5) 4 121.914( 19) 1 -21.316( 32) 0 7 7 H 5 1.074146( 6) 4 121.971( 20) 1 167.237( 33) 0 8 8 H 4 1.075619( 7) 1 117.085( 21) 5 162.819( 34) 0 9 9 H 5 2.679356( 8) 4 119.226( 22) 1 65.259( 35) 0 10 10 C 5 2.333919( 9) 4 95.765( 23) 1 65.725( 36) 0 11 11 C 10 1.326708( 10) 5 95.761( 24) 4 -55.786( 37) 0 12 12 H 10 1.070553( 11) 5 84.451( 25) 4 65.829( 38) 0 13 13 C 11 1.477952( 12) 10 121.057( 26) 5 65.721( 39) 0 14 14 H 11 1.075590( 13) 10 119.592( 27) 5 -96.673( 40) 0 15 15 H 13 1.081667( 14) 11 113.631( 28) 10 -191.260( 41) 0 16 16 H 13 1.081683( 15) 11 112.990( 29) 10 42.988( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081681 3 1 0 1.018763 0.000000 -0.363389 4 6 0 -0.824238 1.074010 -0.592876 5 6 0 -0.757299 1.351875 -1.888429 6 1 0 0.089201 1.076888 -2.483180 7 1 0 -1.481099 1.980028 -2.373533 8 1 0 -1.665008 1.420002 -0.018113 9 1 0 -1.575287 -0.480924 -3.663448 10 6 0 -1.640781 -0.684002 -2.610816 11 6 0 -0.751534 -1.444469 -1.985451 12 1 0 -2.536014 -0.347544 -2.129736 13 6 0 -0.689956 -1.488875 -0.509450 14 1 0 0.105324 -1.810819 -2.522551 15 1 0 -0.061949 -2.281386 -0.125341 16 1 0 -1.666474 -1.542334 -0.047291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081681 0.000000 3 H 1.081633 1.768080 0.000000 4 C 1.477961 2.153371 2.145417 0.000000 5 C 2.442792 3.350018 2.703277 1.326706 0.000000 6 H 2.708104 3.725034 2.552898 2.099436 1.070471 7 H 3.427510 4.248844 3.769682 2.103111 1.074146 8 H 2.188375 2.449123 3.055854 1.075619 2.080062 9 H 4.016674 5.022854 4.225017 3.522827 2.679356 10 C 3.158541 4.098116 3.548515 2.798112 2.333919 11 C 2.567745 3.472549 2.802058 2.878766 2.798033 12 H 3.329854 4.106744 3.984621 2.704243 2.471858 13 C 1.718234 2.285714 2.271079 2.567756 3.158478 14 H 3.106996 4.034928 2.962333 3.593045 3.338991 15 H 2.285666 2.581756 2.535612 3.472514 4.097875 16 H 2.271159 2.535844 3.112749 2.802191 3.548638 6 7 8 9 10 6 H 0.000000 7 H 1.814807 0.000000 8 H 3.044918 2.428056 0.000000 9 H 2.567164 2.780114 4.112181 0.000000 10 C 2.471814 2.679339 3.339090 1.074041 0.000000 11 C 2.704036 3.522791 3.593056 2.103013 1.326708 12 H 3.007604 2.567074 2.888220 1.814679 1.070553 13 C 3.329540 4.016716 3.107041 3.427460 2.442873 14 H 2.888020 4.112112 4.454715 2.427904 2.079998 15 H 4.106124 5.022749 4.035042 4.248535 3.349915 16 H 3.984504 4.225257 2.962479 3.769814 2.703526 11 12 13 14 15 11 C 0.000000 12 H 2.099627 0.000000 13 C 1.477952 2.708486 0.000000 14 H 1.075590 3.045019 2.188308 0.000000 15 H 2.153129 3.725364 1.081667 2.448679 0.000000 16 H 2.145497 2.553468 1.081683 3.055858 1.768273 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.6311 H2-C1-C4=113.6497 H3-C1-C4=112.9857 C1-C4-C5=121.0498 C4-C5-H6=121.9142 C4-C5-H7=121.9713 H6-C5-H7=115.6047 C1-C4-H8=117.0855 C5-C4-H8=119.5957 C4-C5-H9=119.2259 H6-C5-H9= 72.3997 H7-C5-H9= 83.9797 C4-C5-C10= 95.7654 H6-C5-C10= 84.4504 H7-C5-C10= 96.6184 H9-C5-C10= 23.4646 C5-C10-C11= 95.7612 C5-C10-H12= 84.4513 C11-C10-H12=121.9262 C10-C11-C13=121.0571 C10-C11-H14=119.5917 C13-C11-H14=117.0823 C11-C13-H15=113.6309 C11-C13-H16=112.9897 H15-C13-H16=109.6462 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827285 1.226358 -0.232866 2 1 0 -1.278186 2.116714 0.184252 3 1 0 -0.836224 1.286287 -1.312800 4 6 0 -1.411842 -0.030358 0.280287 5 6 0 -1.131081 -1.196890 -0.285863 6 1 0 -0.770275 -1.265669 -1.291346 7 1 0 -1.377233 -2.130975 0.183907 8 1 0 -1.828784 -0.007630 1.271547 9 1 0 1.378423 -2.130149 -0.184051 10 6 0 1.131745 -1.196363 0.285797 11 6 0 1.411830 -0.029603 -0.280222 12 1 0 0.770965 -1.265695 1.291338 13 6 0 0.826612 1.226802 0.232917 14 1 0 1.828764 -0.006596 -1.271449 15 1 0 1.277087 2.117177 -0.184587 16 1 0 0.835585 1.286864 1.312893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5694017 3.9851678 2.4449676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5070906386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.650719369 A.U. after 8 cycles Convg = 0.1566D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008208121 -0.023761739 -0.007100238 2 1 -0.000156991 -0.000800980 -0.000535426 3 1 -0.000426620 -0.000573631 -0.000151436 4 6 -0.002299978 0.000283856 -0.001123121 5 6 0.010639167 0.027900705 0.010537678 6 1 -0.000424057 0.000055822 0.000134825 7 1 0.001161933 0.002812119 0.001006871 8 1 0.000316629 0.000509922 0.000442381 9 1 -0.001157969 -0.002788770 -0.001109504 10 6 -0.010695738 -0.027893563 -0.010440133 11 6 0.000949043 0.001397315 -0.001940034 12 1 0.000440094 -0.000029281 -0.000241098 13 6 0.009490901 0.022129405 0.010110556 14 1 -0.000123094 -0.000739162 -0.000043645 15 1 0.000039936 0.000915722 0.000344344 16 1 0.000454863 0.000582259 0.000107981 ------------------------------------------------------------------- Cartesian Forces: Max 0.027900705 RMS 0.008424906 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000535( 1) 3 H 1 -0.000351( 2) 2 0.000321( 16) 4 C 1 0.010239( 3) 3 0.000329( 17) 2 0.001542( 30) 0 5 C 4 -0.002627( 4) 1 -0.024597( 18) 3 0.000059( 31) 0 6 H 5 -0.000425( 5) 4 0.000198( 19) 1 0.000182( 32) 0 7 H 5 0.000407( 6) 4 -0.001319( 20) 1 0.005359( 33) 0 8 H 4 0.000153( 7) 1 -0.000121( 21) 5 0.001316( 34) 0 9 H 5 0.002996( 8) 4 -0.005929( 22) 1 -0.000117( 35) 0 10 C 5 0.003613( 9) 4 -0.109347( 23) 1 -0.066172( 36) 0 11 C 10 -0.002630( 10) 5 -0.111826( 24) 4 0.001386( 37) 0 12 H 10 -0.000486( 11) 5 -0.000230( 25) 4 0.000126( 38) 0 13 C 11 0.010255( 12) 10 -0.024293( 26) 5 -0.059544( 39) 0 14 H 11 0.000175( 13) 10 0.000547( 27) 5 -0.001199( 40) 0 15 H 13 -0.000525( 14) 11 0.001180( 28) 10 0.001107( 41) 0 16 H 13 -0.000393( 15) 11 0.000584( 29) 10 -0.001067( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.111825662 RMS 0.028412931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 20 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.02378 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04408 0.00000 0.00000 -0.00001 0.00000 2.04408 B2 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 B3 2.79294 0.00000 0.00000 0.00000 0.00000 2.79294 B4 2.50711 -0.00002 0.00000 -0.00001 -0.00001 2.50710 B5 2.02290 0.00000 0.00000 0.00000 0.00000 2.02290 B6 2.02984 0.00000 0.00000 0.00000 0.00000 2.02984 B7 2.03262 0.00000 0.00000 0.00000 0.00000 2.03262 B8 5.06325 0.00000 -0.00003 0.00003 0.00001 5.06326 B9 4.41047 -0.00001 -0.00001 0.00000 -0.00002 4.41045 B10 2.50711 -0.00001 0.00000 -0.00001 -0.00001 2.50710 B11 2.02305 0.00001 0.00001 0.00000 0.00001 2.02306 B12 2.79293 0.00000 0.00000 0.00000 0.00000 2.79293 B13 2.03257 0.00000 -0.00001 0.00000 -0.00001 2.03256 B14 2.04406 0.00000 0.00000 0.00000 0.00000 2.04405 B15 2.04408 0.00000 0.00000 0.00000 0.00001 2.04409 A1 1.91342 0.00000 0.00000 0.00000 0.00000 1.91342 A2 1.97197 0.00000 0.00000 0.00000 0.00000 1.97197 A3 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 A4 2.12780 0.00001 0.00000 0.00001 0.00001 2.12782 A5 2.12880 0.00001 0.00000 0.00001 0.00001 2.12881 A6 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 A7 2.08088 -0.00002 0.00000 0.00000 0.00000 2.08088 A8 1.67142 0.00001 0.00000 0.00000 0.00001 1.67143 A9 1.67135 0.00000 0.00000 0.00000 0.00000 1.67135 A10 1.47395 0.00000 0.00000 0.00000 0.00000 1.47395 A11 2.11284 0.00000 0.00000 0.00000 0.00000 2.11284 A12 2.08727 0.00000 0.00000 0.00000 0.00000 2.08727 A13 1.98323 0.00000 0.00000 0.00000 0.00000 1.98323 A14 1.97204 0.00000 0.00000 0.00000 0.00000 1.97204 D1 2.23183 -0.00001 0.00000 -0.00002 -0.00003 2.23181 D2 0.75013 0.00001 0.00000 0.00001 0.00002 0.75015 D3 -0.37203 0.00000 0.00000 -0.00001 -0.00001 -0.37204 D4 2.91884 0.00000 0.00000 0.00000 0.00000 2.91883 D5 2.84172 0.00000 0.00000 0.00000 -0.00001 2.84172 D6 1.13898 0.00000 0.00000 0.00000 0.00000 1.13898 D7 1.14712 0.00000 0.00000 0.00000 0.00000 1.14711 D8 -0.97365 0.00000 0.00000 0.00000 0.00000 -0.97365 D9 1.14893 0.00000 0.00000 0.00001 0.00001 1.14894 D10 1.14705 0.00000 0.00000 0.00000 0.00000 1.14705 D11 -1.68726 0.00000 0.00000 0.00000 0.00000 -1.68726 D12 -3.33812 -0.00001 0.00000 -0.00001 -0.00001 -3.33813 D13 0.75028 0.00002 0.00000 0.00002 0.00002 0.75031 Item Value Threshold Pt 20 Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in energy=-3.655540D-10 Optimization completed. -- Optimized point # 20 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0817 -DE/DX = -0.0005 ! ! B2 1.0816 -DE/DX = -0.0004 ! ! B3 1.478 -DE/DX = 0.0102 ! ! B4 1.3267 -DE/DX = -0.0026 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.6794 -DE/DX = 0.003 ! ! B9 2.3339 -DE/DX = 0.0036 ! ! B10 1.3267 -DE/DX = -0.0026 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.478 -DE/DX = 0.0103 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0817 -DE/DX = -0.0005 ! ! B15 1.0817 -DE/DX = -0.0004 ! ! A1 109.6311 -DE/DX = 0.0003 ! ! A2 112.9855 -DE/DX = 0.0003 ! ! A3 121.0497 -DE/DX = -0.0246 ! ! A4 121.9148 -DE/DX = 0.0002 ! ! A5 121.9717 -DE/DX = -0.0013 ! ! A6 117.0854 -DE/DX = -0.0001 ! ! A7 119.2259 -DE/DX = -0.0059 ! ! A8 95.7657 -DE/DX = -0.1093 ! ! A9 95.7614 -DE/DX = -0.1118 ! ! A10 84.4513 -DE/DX = -0.0002 ! ! A11 121.0571 -DE/DX = -0.0243 ! ! A12 119.5917 -DE/DX = 0.0005 ! ! A13 113.631 -DE/DX = 0.0012 ! ! A14 112.9898 -DE/DX = 0.0006 ! ! D1 127.8731 -DE/DX = 0.0015 ! ! D2 42.9803 -DE/DX = 0.0001 ! ! D3 -21.3164 -DE/DX = 0.0002 ! ! D4 167.2368 -DE/DX = 0.0054 ! ! D5 162.8183 -DE/DX = 0.0013 ! ! D6 65.2588 -DE/DX = -0.0001 ! ! D7 65.7248 -DE/DX = -0.0662 ! ! D8 -55.7861 -DE/DX = 0.0014 ! ! D9 65.8294 -DE/DX = 0.0001 ! ! D10 65.721 -DE/DX = -0.0595 ! ! D11 -96.6729 -DE/DX = -0.0012 ! ! D12 -191.2606 -DE/DX = 0.0011 ! ! D13 42.9894 -DE/DX = -0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.89730 NET REACTION COORDINATE UP TO THIS POINT = 1.99691 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081858( 1) 3 3 H 1 1.081934( 2) 2 109.466( 16) 4 4 C 1 1.480930( 3) 3 112.770( 17) 2 127.284( 30) 0 5 5 C 4 1.325446( 4) 1 121.111( 18) 3 43.034( 31) 0 6 6 H 5 1.070363( 5) 4 121.945( 19) 1 -20.629( 32) 0 7 7 H 5 1.074255( 6) 4 122.028( 20) 1 167.078( 33) 0 8 8 H 4 1.075748( 7) 1 117.066( 21) 5 163.113( 34) 0 9 9 H 5 2.695724( 8) 4 118.736( 22) 1 65.209( 35) 0 10 10 C 5 2.349821( 9) 4 95.424( 23) 1 65.662( 36) 0 11 11 C 10 1.325444( 10) 5 95.420( 24) 4 -55.801( 37) 0 12 12 H 10 1.070243( 11) 5 83.992( 25) 4 65.832( 38) 0 13 13 C 11 1.480917( 12) 10 121.118( 26) 5 65.658( 39) 0 14 14 H 11 1.075795( 13) 10 119.630( 27) 5 -97.029( 40) 0 15 15 H 13 1.081879( 14) 11 113.424( 28) 10 -191.799( 41) 0 16 16 H 13 1.081856( 15) 11 112.776( 29) 10 43.045( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081858 3 1 0 1.020089 0.000000 -0.360552 4 6 0 -0.816060 1.086467 -0.588888 5 6 0 -0.742472 1.375209 -1.880406 6 1 0 0.099346 1.090898 -2.477220 7 1 0 -1.461353 2.010270 -2.364070 8 1 0 -1.654239 1.436486 -0.012540 9 1 0 -1.574001 -0.462559 -3.668729 10 6 0 -1.641296 -0.667422 -2.616229 11 6 0 -0.754131 -1.427412 -1.990008 12 1 0 -2.531335 -0.320850 -2.133386 13 6 0 -0.692760 -1.471883 -0.511032 14 1 0 0.100900 -1.799145 -2.526732 15 1 0 -0.071923 -2.271874 -0.130193 16 1 0 -1.671253 -1.525486 -0.052677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081858 0.000000 3 H 1.081934 1.766672 0.000000 4 C 1.480930 2.153545 2.145692 0.000000 5 C 2.445075 3.349250 2.703290 1.325446 0.000000 6 H 2.708606 3.723837 2.553059 2.098520 1.070363 7 H 3.430097 4.248666 3.769991 2.102639 1.074255 8 H 2.190926 2.449021 3.055591 1.075748 2.079422 9 H 4.018832 5.025885 4.229338 3.529784 2.695724 10 C 3.159741 4.100629 3.551972 2.804862 2.349821 11 C 2.562489 3.470242 2.800087 2.878638 2.804787 12 H 3.325949 4.104680 3.982273 2.703365 2.478032 13 C 1.705142 2.276764 2.263391 2.562502 3.159682 14 H 3.103462 4.033488 2.962122 3.594831 3.347466 15 H 2.276738 2.575976 2.531199 3.470244 4.100499 16 H 2.263398 2.531278 3.108894 2.800210 3.552078 6 7 8 9 10 6 H 0.000000 7 H 1.814891 0.000000 8 H 3.044526 2.428194 0.000000 9 H 2.575463 2.798161 4.120743 0.000000 10 C 2.478073 2.695552 3.347506 1.074361 0.000000 11 C 2.703272 3.529553 3.594786 2.102673 1.325444 12 H 3.005285 2.575305 2.890591 1.814896 1.070243 13 C 3.325834 4.018691 3.103473 3.430215 2.445145 14 H 2.890467 4.120526 4.457688 2.428150 2.079436 15 H 4.104400 5.025682 4.033547 4.248658 3.349265 16 H 3.982323 4.229441 2.962293 3.770292 2.703511 11 12 13 14 15 11 C 0.000000 12 H 2.098450 0.000000 13 C 1.480917 2.708739 0.000000 14 H 1.075795 3.044460 2.190901 0.000000 15 H 2.153470 3.723974 1.081879 2.448824 0.000000 16 H 2.145689 2.553476 1.081856 3.055547 1.766625 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.466 H2-C1-C4=113.4312 H3-C1-C4=112.77 C1-C4-C5=121.1108 C4-C5-H6=121.9453 C4-C5-H7=122.0282 H6-C5-H7=115.6129 C1-C4-H8=117.0658 C5-C4-H8=119.6321 C4-C5-H9=118.7359 H6-C5-H9= 72.0384 H7-C5-H9= 84.1408 C4-C5-C10= 95.4238 H6-C5-C10= 83.9922 H7-C5-C10= 96.7147 H9-C5-C10= 23.3161 C5-C10-C11= 95.4199 C5-C10-H12= 83.9922 C11-C10-H12=121.9486 C10-C11-C13=121.1178 C10-C11-H14=119.6297 C13-C11-H14=117.0612 C11-C13-H15=113.4245 C11-C13-H16=112.7758 H15-C13-H16=109.466 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820881 1.226781 0.231542 2 1 0 1.275342 2.116203 -0.184165 3 1 0 0.834414 1.286188 1.311758 4 6 0 1.411685 -0.030849 -0.280775 5 6 0 1.138889 -1.196883 0.287341 6 1 0 0.770462 -1.265976 1.289920 7 1 0 1.386526 -2.131007 -0.181820 8 1 0 1.830779 -0.006877 -1.271239 9 1 0 -1.387884 -2.130287 0.181985 10 6 0 -1.139576 -1.196302 -0.287340 11 6 0 -1.411666 -0.030067 0.280697 12 1 0 -0.771227 -1.265740 -1.289795 13 6 0 -0.820171 1.227250 -0.231554 14 1 0 -1.830778 -0.005817 1.271198 15 1 0 -1.274135 2.116847 0.184374 16 1 0 -0.833757 1.286877 -1.311680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686788 3.9787823 2.4422454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4794551051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.652439681 A.U. after 13 cycles Convg = 0.2403D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007860270 -0.021921321 -0.006913113 2 1 -0.000156981 -0.000821264 -0.000499435 3 1 -0.000488398 -0.000615280 -0.000181357 4 6 -0.002187178 0.000105124 -0.000595989 5 6 0.010427829 0.027308526 0.010158120 6 1 -0.000332624 0.000159663 0.000128677 7 1 0.001290742 0.002885179 0.001141625 8 1 0.000413772 0.000469135 0.000427615 9 1 -0.001234340 -0.002976970 -0.000913763 10 6 -0.010550832 -0.027067447 -0.010745597 11 6 0.001312398 0.001047383 -0.001569512 12 1 0.000201419 -0.000054422 -0.000221614 13 6 0.008921404 0.020621436 0.009255970 14 1 -0.000243062 -0.000713556 0.000055754 15 1 0.000078781 0.000916150 0.000342259 16 1 0.000407339 0.000657663 0.000130358 ------------------------------------------------------------------- Cartesian Forces: Max 0.027308526 RMS 0.008081949 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000499( 1) 3 H 1 -0.000400( 2) 2 0.000321( 16) 4 C 1 0.009430( 3) 3 0.000337( 17) 2 0.001583( 30) 0 5 C 4 -0.002030( 4) 1 -0.023252( 18) 3 -0.000043( 31) 0 6 H 5 -0.000376( 5) 4 0.000214( 19) 1 -0.000030( 32) 0 7 H 5 0.000328( 6) 4 -0.001403( 20) 1 0.005632( 33) 0 8 H 4 0.000059( 7) 1 -0.000185( 21) 5 0.001358( 34) 0 9 H 5 0.003016( 8) 4 -0.007418( 22) 1 -0.000168( 35) 0 10 C 5 0.004806( 9) 4 -0.101379( 23) 1 -0.062875( 36) 0 11 C 10 -0.002024( 10) 5 -0.105022( 24) 4 0.001499( 37) 0 12 H 10 -0.000285( 11) 5 0.000020( 25) 4 0.000213( 38) 0 13 C 11 0.009439( 12) 10 -0.022898( 26) 5 -0.056219( 39) 0 14 H 11 0.000026( 13) 10 0.000608( 27) 5 -0.001226( 40) 0 15 H 13 -0.000512( 14) 11 0.001161( 28) 10 0.001154( 41) 0 16 H 13 -0.000346( 15) 11 0.000579( 29) 10 -0.001215( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.105021782 RMS 0.026640289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 21 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 141.78498 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04442 0.00002 0.00000 0.00003 0.00003 2.04444 B2 2.04456 -0.00006 0.00000 -0.00010 -0.00010 2.04446 B3 2.79855 -0.00014 0.00000 -0.00020 -0.00020 2.79835 B4 2.50473 0.00017 0.00000 0.00019 0.00019 2.50492 B5 2.02269 0.00006 0.00000 0.00007 0.00007 2.02276 B6 2.03005 -0.00008 0.00000 -0.00011 -0.00011 2.02993 B7 2.03287 -0.00010 0.00000 -0.00013 -0.00013 2.03274 B8 5.09418 0.00015 0.00000 0.00059 0.00059 5.09477 B9 4.44052 0.00022 0.00000 0.00020 0.00020 4.44072 B10 2.50473 0.00020 0.00000 0.00020 0.00020 2.50493 B11 2.02247 0.00022 0.00000 0.00029 0.00029 2.02275 B12 2.79853 -0.00014 0.00000 -0.00019 -0.00019 2.79834 B13 2.03296 -0.00016 0.00000 -0.00021 -0.00021 2.03275 B14 2.04446 0.00000 0.00000 -0.00001 -0.00001 2.04445 B15 2.04441 0.00003 0.00000 0.00003 0.00003 2.04444 A1 1.91054 0.00001 0.00000 0.00009 0.00009 1.91063 A2 1.96821 0.00005 0.00000 0.00014 0.00014 1.96834 A3 2.11378 0.00003 0.00000 0.00004 0.00004 2.11382 A4 2.12835 -0.00006 0.00000 -0.00011 -0.00011 2.12824 A5 2.12979 -0.00007 0.00000 -0.00009 -0.00009 2.12971 A6 2.04318 0.00000 0.00000 0.00004 0.00004 2.04322 A7 2.07233 -0.00031 0.00000 -0.00019 -0.00019 2.07214 A8 1.66546 0.00019 0.00000 -0.00005 -0.00005 1.66541 A9 1.66539 0.00008 0.00000 -0.00005 -0.00005 1.66534 A10 1.46594 0.00010 0.00000 0.00012 0.00012 1.46606 A11 2.11390 0.00007 0.00000 0.00004 0.00004 2.11395 A12 2.08793 -0.00001 0.00000 -0.00005 -0.00005 2.08788 A13 1.97963 0.00003 0.00000 0.00008 0.00008 1.97971 A14 1.96831 0.00006 0.00000 0.00012 0.00012 1.96843 D1 2.22152 0.00016 0.00000 0.00042 0.00042 2.22194 D2 0.75109 -0.00011 0.00000 -0.00032 -0.00032 0.75077 D3 -0.36005 -0.00007 0.00000 0.00000 0.00000 -0.36005 D4 2.91606 0.00027 0.00000 0.00045 0.00045 2.91650 D5 2.84686 0.00005 0.00000 0.00018 0.00018 2.84704 D6 1.13811 0.00001 0.00000 0.00008 0.00008 1.13819 D7 1.14601 0.00005 0.00000 0.00010 0.00010 1.14611 D8 -0.97392 0.00003 0.00000 0.00005 0.00005 -0.97387 D9 1.14899 0.00004 0.00000 0.00004 0.00004 1.14903 D10 1.14595 0.00008 0.00000 0.00009 0.00009 1.14604 D11 -1.69347 -0.00005 0.00000 -0.00010 -0.00010 -1.69357 D12 -3.34753 0.00009 0.00000 0.00013 0.00013 -3.34740 D13 0.75128 -0.00017 0.00000 -0.00034 -0.00034 0.75094 Item Value Threshold Pt 21 Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in energy=-8.141224D-08 Optimization completed. -- Optimized point # 21 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0819 -DE/DX = -0.0005 ! ! B2 1.0819 -DE/DX = -0.0004 ! ! B3 1.4808 -DE/DX = 0.0094 ! ! B4 1.3255 -DE/DX = -0.002 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.696 -DE/DX = 0.003 ! ! B9 2.3499 -DE/DX = 0.0048 ! ! B10 1.3256 -DE/DX = -0.002 ! ! B11 1.0704 -DE/DX = -0.0003 ! ! B12 1.4808 -DE/DX = 0.0094 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0819 -DE/DX = -0.0005 ! ! B15 1.0819 -DE/DX = -0.0003 ! ! A1 109.471 -DE/DX = 0.0003 ! ! A2 112.7777 -DE/DX = 0.0003 ! ! A3 121.113 -DE/DX = -0.0233 ! ! A4 121.9391 -DE/DX = 0.0002 ! ! A5 122.0232 -DE/DX = -0.0014 ! ! A6 117.0679 -DE/DX = -0.0002 ! ! A7 118.7252 -DE/DX = -0.0074 ! ! A8 95.4212 -DE/DX = -0.1014 ! ! A9 95.417 -DE/DX = -0.105 ! ! A10 83.9992 -DE/DX = 0.0 ! ! A11 121.1203 -DE/DX = -0.0229 ! ! A12 119.6269 -DE/DX = 0.0006 ! ! A13 113.4289 -DE/DX = 0.0012 ! ! A14 112.7826 -DE/DX = 0.0006 ! ! D1 127.3077 -DE/DX = 0.0016 ! ! D2 43.0157 -DE/DX = 0.0 ! ! D3 -20.6294 -DE/DX = 0.0 ! ! D4 167.1032 -DE/DX = 0.0056 ! ! D5 163.1232 -DE/DX = 0.0014 ! ! D6 65.2135 -DE/DX = -0.0002 ! ! D7 65.6672 -DE/DX = -0.0629 ! ! D8 -55.7988 -DE/DX = 0.0015 ! ! D9 65.8344 -DE/DX = 0.0002 ! ! D10 65.6635 -DE/DX = -0.0562 ! ! D11 -97.0344 -DE/DX = -0.0012 ! ! D12 -191.792 -DE/DX = 0.0012 ! ! D13 43.0255 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.53037 NET REACTION COORDINATE UP TO THIS POINT = 2.09690 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082137( 1) 3 3 H 1 1.081921( 2) 2 109.322( 16) 4 4 C 1 1.483465( 3) 3 112.588( 17) 2 126.793( 30) 0 5 5 C 4 1.324648( 4) 1 121.180( 18) 3 43.012( 31) 0 6 6 H 5 1.070501( 5) 4 121.948( 19) 1 -19.943( 32) 0 7 7 H 5 1.073954( 6) 4 122.063( 20) 1 167.024( 33) 0 8 8 H 4 1.075425( 7) 1 117.057( 21) 5 163.449( 34) 0 9 9 H 5 2.713167( 8) 4 118.196( 22) 1 65.177( 35) 0 10 10 C 5 2.366161( 9) 4 95.072( 23) 1 65.621( 36) 0 11 11 C 10 1.324656( 10) 5 95.066( 24) 4 -55.804( 37) 0 12 12 H 10 1.070922( 11) 5 83.561( 25) 4 65.844( 38) 0 13 13 C 11 1.483462( 12) 10 121.189( 26) 5 65.616( 39) 0 14 14 H 11 1.075272( 13) 10 119.654( 27) 5 -97.409( 40) 0 15 15 H 13 1.082073( 14) 11 113.235( 28) 10 -192.307( 41) 0 16 16 H 13 1.082161( 15) 11 112.591( 29) 10 43.020( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082137 3 1 0 1.020981 0.000000 -0.357983 4 6 0 -0.809142 1.096832 -0.585591 5 6 0 -0.729111 1.395775 -1.873582 6 1 0 0.108791 1.102989 -2.472053 7 1 0 -1.442963 2.037402 -2.355357 8 1 0 -1.644654 1.450384 -0.008132 9 1 0 -1.572659 -0.451208 -3.673125 10 6 0 -1.641034 -0.655509 -2.621478 11 6 0 -0.754736 -1.413503 -1.993278 12 1 0 -2.527278 -0.299653 -2.136904 13 6 0 -0.693878 -1.457005 -0.511703 14 1 0 0.098160 -1.789984 -2.529039 15 1 0 -0.078832 -2.262821 -0.133205 16 1 0 -1.674305 -1.510499 -0.056760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082137 0.000000 3 H 1.081921 1.765318 0.000000 4 C 1.483465 2.153850 2.145739 0.000000 5 C 2.447468 3.349039 2.703341 1.324648 0.000000 6 H 2.709145 3.722995 2.553031 2.097946 1.070501 7 H 3.432326 4.248473 3.769819 2.102017 1.073954 8 H 2.192845 2.448916 3.054770 1.075425 2.078727 9 H 4.021031 5.028853 4.233287 3.537266 2.713167 10 C 3.161460 4.103590 3.555197 2.812041 2.366161 11 C 2.557494 3.467823 2.797383 2.878597 2.811944 12 H 3.323144 4.103554 3.980515 2.703467 2.485401 13 C 1.692977 2.268183 2.255490 2.557504 3.161378 14 H 3.099954 4.031659 2.961271 3.596372 3.356049 15 H 2.268109 2.569753 2.525960 3.467748 4.103304 16 H 2.255687 2.526260 3.104337 2.797560 3.555371 6 7 8 9 10 6 H 0.000000 7 H 1.815127 0.000000 8 H 3.044037 2.427908 0.000000 9 H 2.585609 2.818956 4.129577 0.000000 10 C 2.485262 2.713268 3.356245 1.073487 0.000000 11 C 2.703264 3.537444 3.596472 2.101641 1.324656 12 H 3.004761 2.585593 2.893670 1.815004 1.070922 13 C 3.322772 4.021327 3.100076 3.431978 2.447580 14 H 2.893553 4.129662 4.460085 2.427527 2.078551 15 H 4.102937 5.028990 4.031791 4.247881 3.348944 16 H 3.980375 4.233754 2.961431 3.769685 2.703681 11 12 13 14 15 11 C 0.000000 12 H 2.098379 0.000000 13 C 1.483462 2.709631 0.000000 14 H 1.075272 3.044304 2.192680 0.000000 15 H 2.153615 3.723403 1.082073 2.448453 0.000000 16 H 2.145954 2.553568 1.082161 3.054818 1.765607 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.322 H2-C1-C4=113.2501 H3-C1-C4=112.5882 C1-C4-C5=121.18 C4-C5-H6=121.9482 C4-C5-H7=122.0634 H6-C5-H7=115.6505 C1-C4-H8=117.0566 C5-C4-H8=119.6596 C4-C5-H9=118.1964 H6-C5-H9= 71.7216 H7-C5-H9= 84.4053 C4-C5-C10= 95.0717 H6-C5-C10= 83.5605 H7-C5-C10= 96.8904 H9-C5-C10= 23.1285 C5-C10-C11= 95.0665 C5-C10-H12= 83.5607 C11-C10-H12=121.9552 C10-C11-C13=121.1889 C10-C11-H14=119.6542 C13-C11-H14=117.053 C11-C13-H15=113.2348 C11-C13-H16=112.5909 H15-C13-H16=109.3353 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814835 1.227161 -0.230138 2 1 0 -1.271971 2.116158 0.184269 3 1 0 -0.832059 1.286075 -1.310317 4 6 0 -1.411512 -0.030967 0.281483 5 6 0 -1.147054 -1.196944 -0.288825 6 1 0 -0.771534 -1.266149 -1.288909 7 1 0 -1.397607 -2.130454 0.179320 8 1 0 -1.832708 -0.005748 1.270674 9 1 0 1.398438 -2.129552 -0.179347 10 6 0 1.147547 -1.196616 0.288691 11 6 0 1.411506 -0.030434 -0.281446 12 1 0 0.771907 -1.266291 1.289148 13 6 0 0.814363 1.227474 0.230169 14 1 0 1.832653 -0.004990 -1.270485 15 1 0 1.271180 2.116419 -0.184532 16 1 0 0.831612 1.286490 1.310582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678652 3.9709494 2.4390085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4389455929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.654101497 A.U. after 13 cycles Convg = 0.2318D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007542583 -0.020192965 -0.006557320 2 1 -0.000156982 -0.000786276 -0.000548528 3 1 -0.000343479 -0.000582844 -0.000252416 4 6 -0.001812791 0.000032501 -0.000640214 5 6 0.010488152 0.026333616 0.010238412 6 1 -0.000406687 0.000317529 0.000184228 7 1 0.001207022 0.003071847 0.001089787 8 1 0.000248375 0.000529137 0.000586565 9 1 -0.001234752 -0.002931997 -0.001563052 10 6 -0.010700290 -0.026384820 -0.009602284 11 6 0.000893716 0.001085730 -0.001224609 12 1 0.000584516 -0.000315529 -0.000524248 13 6 0.008184837 0.019172468 0.008485435 14 1 0.000070758 -0.000869188 -0.000105296 15 1 0.000056239 0.000884827 0.000350978 16 1 0.000463947 0.000635964 0.000082562 ------------------------------------------------------------------- Cartesian Forces: Max 0.026384820 RMS 0.007722614 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000549( 1) 3 H 1 -0.000241( 2) 2 0.000321( 16) 4 C 1 0.008651( 3) 3 0.000290( 17) 2 0.001517( 30) 0 5 C 4 -0.001887( 4) 1 -0.021955( 18) 3 -0.000076( 31) 0 6 H 5 -0.000508( 5) 4 0.000326( 19) 1 -0.000217( 32) 0 7 H 5 0.000544( 6) 4 -0.001394( 20) 1 0.005785( 33) 0 8 H 4 0.000296( 7) 1 -0.000252( 21) 5 0.001382( 34) 0 9 H 5 0.003417( 8) 4 -0.004833( 22) 1 -0.000242( 35) 0 10 C 5 0.005994( 9) 4 -0.096763( 23) 1 -0.058976( 36) 0 11 C 10 -0.001896( 10) 5 -0.097605( 24) 4 0.001932( 37) 0 12 H 10 -0.000826( 11) 5 0.000247( 25) 4 0.000279( 38) 0 13 C 11 0.008658( 12) 10 -0.021532( 26) 5 -0.052412( 39) 0 14 H 11 0.000413( 13) 10 0.000679( 27) 5 -0.001235( 40) 0 15 H 13 -0.000504( 14) 11 0.001170( 28) 10 0.001076( 41) 0 16 H 13 -0.000417( 15) 11 0.000538( 29) 10 -0.001169( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.097605194 RMS 0.025043273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 22 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.71723 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 54 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04494 -0.00007 0.00000 -0.00010 -0.00010 2.04484 B2 2.04454 0.00014 0.00000 0.00019 0.00019 2.04472 B3 2.80334 -0.00011 0.00000 -0.00014 -0.00014 2.80321 B4 2.50322 0.00003 0.00000 0.00000 0.00000 2.50322 B5 2.02295 -0.00013 0.00000 -0.00017 -0.00017 2.02278 B6 2.02948 0.00023 0.00000 0.00033 0.00033 2.02981 B7 2.03226 0.00025 0.00000 0.00035 0.00035 2.03261 B8 5.12714 0.00054 0.00000 0.00102 0.00102 5.12817 B9 4.47140 0.00021 0.00000 0.00019 0.00019 4.47159 B10 2.50324 -0.00006 0.00000 -0.00001 -0.00001 2.50322 B11 2.02375 -0.00056 0.00000 -0.00076 -0.00076 2.02299 B12 2.80334 -0.00014 0.00000 -0.00014 -0.00014 2.80319 B13 2.03197 0.00041 0.00000 0.00057 0.00057 2.03254 B14 2.04482 -0.00001 0.00000 -0.00001 -0.00001 2.04481 B15 2.04499 -0.00010 0.00000 -0.00015 -0.00015 2.04484 A1 1.90803 0.00001 0.00000 0.00007 0.00007 1.90810 A2 1.96504 0.00000 0.00000 0.00005 0.00005 1.96508 A3 2.11499 0.00008 0.00000 0.00005 0.00005 2.11504 A4 2.12840 0.00001 0.00000 0.00002 0.00002 2.12841 A5 2.13041 -0.00002 0.00000 -0.00002 -0.00002 2.13038 A6 2.04302 -0.00004 0.00000 -0.00004 -0.00004 2.04298 A7 2.06292 0.00047 0.00000 0.00007 0.00007 2.06298 A8 1.65931 -0.00005 0.00000 -0.00005 -0.00005 1.65926 A9 1.65922 0.00019 0.00000 -0.00003 -0.00003 1.65919 A10 1.45841 0.00011 0.00000 0.00013 0.00013 1.45853 A11 2.11515 0.00002 0.00000 0.00003 0.00003 2.11518 A12 2.08836 0.00004 0.00000 0.00004 0.00004 2.08840 A13 1.97632 0.00006 0.00000 0.00011 0.00011 1.97643 A14 1.96508 0.00002 0.00000 0.00006 0.00006 1.96515 D1 2.21296 0.00009 0.00000 0.00027 0.00027 2.21323 D2 0.75070 -0.00007 0.00000 -0.00022 -0.00022 0.75048 D3 -0.34807 -0.00007 0.00000 -0.00001 -0.00001 -0.34809 D4 2.91512 0.00022 0.00000 0.00035 0.00035 2.91548 D5 2.85273 0.00006 0.00000 0.00015 0.00015 2.85288 D6 1.13756 0.00003 0.00000 0.00008 0.00008 1.13763 D7 1.14530 0.00013 0.00000 0.00009 0.00009 1.14539 D8 -0.97397 -0.00004 0.00000 -0.00001 -0.00001 -0.97398 D9 1.14919 0.00008 0.00000 0.00010 0.00010 1.14929 D10 1.14521 0.00017 0.00000 0.00011 0.00011 1.14532 D11 -1.70012 -0.00001 0.00000 -0.00005 -0.00005 -1.70016 D12 -3.35640 0.00002 0.00000 0.00004 0.00004 -3.35636 D13 0.75083 -0.00008 0.00000 -0.00021 -0.00021 0.75062 Item Value Threshold Pt 22 Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in energy=-4.543249D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082084( 1) 3 3 H 1 1.082020( 2) 2 109.326( 16) 4 4 C 1 1.483392( 3) 3 112.591( 17) 2 126.809( 30) 0 5 5 C 4 1.324647( 4) 1 121.183( 18) 3 42.999( 31) 0 6 6 H 5 1.070410( 5) 4 121.949( 19) 1 -19.944( 32) 0 7 7 H 5 1.074130( 6) 4 122.062( 20) 1 167.044( 33) 0 8 8 H 4 1.075613( 7) 1 117.054( 21) 5 163.458( 34) 0 9 9 H 5 2.713709( 8) 4 118.200( 22) 1 65.182( 35) 0 10 10 C 5 2.366262( 9) 4 95.069( 23) 1 65.626( 36) 0 11 11 C 10 1.324648( 10) 5 95.064( 24) 4 -55.805( 37) 0 12 12 H 10 1.070519( 11) 5 83.568( 25) 4 65.849( 38) 0 13 13 C 11 1.483387( 12) 10 121.191( 26) 5 65.622( 39) 0 14 14 H 11 1.075575( 13) 10 119.656( 27) 5 -97.412( 40) 0 15 15 H 13 1.082066( 14) 11 113.241( 28) 10 -192.305( 41) 0 16 16 H 13 1.082084( 15) 11 112.595( 29) 10 43.008( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082084 3 1 0 1.021049 0.000000 -0.358085 4 6 0 -0.809298 1.096532 -0.585755 5 6 0 -0.729293 1.395380 -1.873768 6 1 0 0.108621 1.102773 -2.472148 7 1 0 -1.443221 2.037169 -2.355608 8 1 0 -1.644975 1.450111 -0.008200 9 1 0 -1.572661 -0.452132 -3.673669 10 6 0 -1.640986 -0.656209 -2.621425 11 6 0 -0.754555 -1.413962 -1.993138 12 1 0 -2.527034 -0.300611 -2.137195 13 6 0 -0.693719 -1.457376 -0.511635 14 1 0 0.098625 -1.790537 -2.528989 15 1 0 -0.078503 -2.262978 -0.132977 16 1 0 -1.674052 -1.510849 -0.056671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082084 0.000000 3 H 1.082020 1.765398 0.000000 4 C 1.483392 2.153841 2.145783 0.000000 5 C 2.447439 3.349032 2.703345 1.324647 0.000000 6 H 2.709137 3.722966 2.553017 2.097878 1.070410 7 H 3.432467 4.248608 3.769984 2.102150 1.074130 8 H 2.192904 2.448976 3.054983 1.075613 2.078896 9 H 4.021633 5.029401 4.233775 3.537838 2.713709 10 C 3.161537 4.103587 3.555243 2.812074 2.366262 11 C 2.557585 3.467799 2.797402 2.878593 2.811990 12 H 3.323232 4.103661 3.980515 2.703626 2.485489 13 C 1.693210 2.268288 2.255649 2.557595 3.161469 14 H 3.100247 4.031823 2.961370 3.596616 3.356312 15 H 2.268240 2.569748 2.526016 3.467762 4.103348 16 H 2.255732 2.526238 3.104365 2.797528 3.555359 6 7 8 9 10 6 H 0.000000 7 H 1.815183 0.000000 8 H 3.044139 2.428099 0.000000 9 H 2.586135 2.819691 4.130305 0.000000 10 C 2.485443 2.713679 3.356419 1.074026 0.000000 11 C 2.703420 3.537788 3.596628 2.102046 1.324648 12 H 3.004723 2.586033 2.894076 1.815086 1.070519 13 C 3.322909 4.021670 3.100292 3.432421 2.447529 14 H 2.893885 4.130215 4.460528 2.427924 2.078819 15 H 4.103050 5.029294 4.031926 4.248314 3.348945 16 H 3.980386 4.234007 2.961499 3.770124 2.703602 11 12 13 14 15 11 C 0.000000 12 H 2.098091 0.000000 13 C 1.483387 2.709538 0.000000 14 H 1.075575 3.044251 2.192833 0.000000 15 H 2.153619 3.723316 1.082066 2.448561 0.000000 16 H 2.145871 2.553592 1.082084 3.054989 1.765587 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.3259 H2-C1-C4=113.2582 H3-C1-C4=112.5909 C1-C4-C5=121.183 C4-C5-H6=121.9492 C4-C5-H7=122.0619 H6-C5-H7=115.6488 C1-C4-H8=117.0544 C5-C4-H8=119.661 C4-C5-H9=118.2003 H6-C5-H9= 71.7234 H7-C5-H9= 84.4155 C4-C5-C10= 95.0688 H6-C5-C10= 83.5673 H7-C5-C10= 96.9046 H9-C5-C10= 23.1353 C5-C10-C11= 95.0645 C5-C10-H12= 83.5679 C11-C10-H12=121.961 C10-C11-C13=121.1908 C10-C11-H14=119.6564 C13-C11-H14=117.0513 C11-C13-H15=113.2412 C11-C13-H16=112.5946 H15-C13-H16=109.3398 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815070 1.227082 -0.230133 2 1 0 -1.272149 2.116055 0.184247 3 1 0 -0.832177 1.285969 -1.310414 4 6 0 -1.411514 -0.031071 0.281490 5 6 0 -1.147000 -1.197034 -0.288818 6 1 0 -0.771612 -1.266239 -1.288854 7 1 0 -1.397760 -2.130692 0.179324 8 1 0 -1.832817 -0.005843 1.270838 9 1 0 1.399009 -2.129824 -0.179478 10 6 0 1.147692 -1.196478 0.288750 11 6 0 1.411503 -0.030289 -0.281424 12 1 0 0.772315 -1.266253 1.288867 13 6 0 0.814370 1.227540 0.230176 14 1 0 1.832801 -0.004779 -1.270726 15 1 0 1.270996 2.116558 -0.184561 16 1 0 0.831501 1.286562 1.310514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678183 3.9705907 2.4388725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4328750955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.654102659 A.U. after 8 cycles Convg = 0.1665D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007475241 -0.020264954 -0.006630536 2 1 -0.000157183 -0.000778061 -0.000516595 3 1 -0.000408848 -0.000576939 -0.000223396 4 6 -0.001929080 0.000095603 -0.000555762 5 6 0.010349187 0.026441258 0.010210908 6 1 -0.000357794 0.000288771 0.000143013 7 1 0.001283274 0.002979498 0.001145567 8 1 0.000352104 0.000486074 0.000506983 9 1 -0.001247376 -0.002998837 -0.001167878 10 6 -0.010434590 -0.026409260 -0.010134934 11 6 0.001080172 0.000987100 -0.001355392 12 1 0.000339914 -0.000202514 -0.000381147 13 6 0.008243778 0.019230692 0.008508315 14 1 -0.000108007 -0.000785249 0.000001751 15 1 0.000054359 0.000880465 0.000345438 16 1 0.000415331 0.000626351 0.000103666 ------------------------------------------------------------------- Cartesian Forces: Max 0.026441258 RMS 0.007741533 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000517( 1) 3 H 1 -0.000312( 2) 2 0.000321( 16) 4 C 1 0.008684( 3) 3 0.000291( 17) 2 0.001501( 30) 0 5 C 4 -0.001887( 4) 1 -0.021988( 18) 3 -0.000070( 31) 0 6 H 5 -0.000439( 5) 4 0.000326( 19) 1 -0.000197( 32) 0 7 H 5 0.000413( 6) 4 -0.001398( 20) 1 0.005755( 33) 0 8 H 4 0.000158( 7) 1 -0.000240( 21) 5 0.001377( 34) 0 9 H 5 0.003204( 8) 4 -0.006577( 22) 1 -0.000245( 35) 0 10 C 5 0.005996( 9) 4 -0.095159( 23) 1 -0.059040( 36) 0 11 C 10 -0.001890( 10) 5 -0.097767( 24) 4 0.001935( 37) 0 12 H 10 -0.000521( 11) 5 0.000217( 25) 4 0.000276( 38) 0 13 C 11 0.008696( 12) 10 -0.021571( 26) 5 -0.052492( 39) 0 14 H 11 0.000188( 13) 10 0.000666( 27) 5 -0.001231( 40) 0 15 H 13 -0.000504( 14) 11 0.001158( 28) 10 0.001068( 41) 0 16 H 13 -0.000364( 15) 11 0.000536( 29) 10 -0.001156( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.097766709 RMS 0.024929471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 22 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.71157 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 54 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04484 -0.00001 0.00000 -0.00001 -0.00001 2.04484 B2 2.04472 0.00001 0.00000 0.00001 0.00001 2.04473 B3 2.80321 0.00000 0.00000 0.00000 0.00000 2.80321 B4 2.50322 -0.00001 0.00000 -0.00001 -0.00001 2.50321 B5 2.02278 0.00000 0.00000 0.00000 0.00000 2.02279 B6 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 B7 2.03261 0.00000 -0.00001 0.00000 -0.00001 2.03261 B8 5.12817 0.00000 -0.00003 0.00004 0.00001 5.12817 B9 4.47159 -0.00001 -0.00002 -0.00001 -0.00002 4.47157 B10 2.50322 -0.00001 0.00000 -0.00001 -0.00001 2.50321 B11 2.02299 0.00001 0.00002 0.00000 0.00001 2.02300 B12 2.80319 0.00000 0.00000 0.00000 0.00000 2.80320 B13 2.03254 -0.00001 -0.00001 0.00001 -0.00001 2.03253 B14 2.04481 0.00000 0.00000 0.00000 0.00000 2.04480 B15 2.04484 0.00001 0.00000 0.00001 0.00001 2.04485 A1 1.90810 0.00000 0.00000 0.00000 0.00000 1.90810 A2 1.96508 0.00000 0.00000 0.00000 0.00000 1.96508 A3 2.11504 0.00000 0.00000 0.00000 0.00000 2.11504 A4 2.12841 0.00001 0.00000 0.00001 0.00001 2.12843 A5 2.13038 0.00001 0.00000 0.00001 0.00001 2.13039 A6 2.04298 0.00000 0.00000 0.00000 0.00000 2.04298 A7 2.06298 -0.00003 0.00000 -0.00001 0.00000 2.06298 A8 1.65926 0.00001 0.00000 0.00000 0.00001 1.65927 A9 1.65919 0.00000 0.00000 0.00000 0.00000 1.65919 A10 1.45853 0.00000 0.00000 0.00000 0.00000 1.45853 A11 2.11518 0.00000 0.00000 0.00000 0.00000 2.11518 A12 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A13 1.97643 0.00000 0.00000 0.00000 0.00000 1.97643 A14 1.96515 0.00000 0.00000 0.00000 0.00000 1.96515 D1 2.21323 -0.00002 0.00000 -0.00003 -0.00003 2.21320 D2 0.75048 0.00001 0.00000 0.00002 0.00002 0.75050 D3 -0.34809 0.00000 0.00000 -0.00001 -0.00001 -0.34810 D4 2.91548 0.00000 -0.00001 0.00000 -0.00001 2.91547 D5 2.85288 0.00000 -0.00001 0.00000 -0.00001 2.85287 D6 1.13763 0.00000 0.00000 0.00000 0.00000 1.13763 D7 1.14539 0.00000 0.00000 0.00000 0.00000 1.14539 D8 -0.97398 0.00000 0.00000 0.00000 0.00000 -0.97398 D9 1.14929 0.00000 0.00000 0.00001 0.00001 1.14929 D10 1.14532 0.00000 0.00000 0.00000 -0.00001 1.14532 D11 -1.70016 0.00000 0.00000 0.00000 0.00000 -1.70016 D12 -3.35636 -0.00001 0.00000 -0.00001 -0.00001 -3.35637 D13 0.75062 0.00002 0.00000 0.00002 0.00003 0.75065 Item Value Threshold Pt 22 Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in energy=-6.119770D-10 Optimization completed. -- Optimized point # 22 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0821 -DE/DX = -0.0005 ! ! B2 1.082 -DE/DX = -0.0003 ! ! B3 1.4834 -DE/DX = 0.0087 ! ! B4 1.3246 -DE/DX = -0.0019 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.7137 -DE/DX = 0.0032 ! ! B9 2.3663 -DE/DX = 0.006 ! ! B10 1.3246 -DE/DX = -0.0019 ! ! B11 1.0705 -DE/DX = -0.0005 ! ! B12 1.4834 -DE/DX = 0.0087 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0821 -DE/DX = -0.0005 ! ! B15 1.0821 -DE/DX = -0.0004 ! ! A1 109.3259 -DE/DX = 0.0003 ! ! A2 112.5907 -DE/DX = 0.0003 ! ! A3 121.1828 -DE/DX = -0.022 ! ! A4 121.9499 -DE/DX = 0.0003 ! ! A5 122.0624 -DE/DX = -0.0014 ! ! A6 117.0543 -DE/DX = -0.0002 ! ! A7 118.2001 -DE/DX = -0.0066 ! ! A8 95.0692 -DE/DX = -0.0952 ! ! A9 95.0647 -DE/DX = -0.0978 ! ! A10 83.5678 -DE/DX = 0.0002 ! ! A11 121.1907 -DE/DX = -0.0216 ! ! A12 119.6563 -DE/DX = 0.0007 ! ! A13 113.2413 -DE/DX = 0.0012 ! ! A14 112.5946 -DE/DX = 0.0005 ! ! D1 126.8072 -DE/DX = 0.0015 ! ! D2 43.0004 -DE/DX = -0.0001 ! ! D3 -19.9445 -DE/DX = -0.0002 ! ! D4 167.044 -DE/DX = 0.0058 ! ! D5 163.4574 -DE/DX = 0.0014 ! ! D6 65.1814 -DE/DX = -0.0002 ! ! D7 65.626 -DE/DX = -0.059 ! ! D8 -55.805 -DE/DX = 0.0019 ! ! D9 65.8495 -DE/DX = 0.0003 ! ! D10 65.6219 -DE/DX = -0.0525 ! ! D11 -97.4119 -DE/DX = -0.0012 ! ! D12 -192.3057 -DE/DX = 0.0011 ! ! D13 43.0092 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.43710 NET REACTION COORDINATE UP TO THIS POINT = 2.19689 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082208( 1) 3 3 H 1 1.082340( 2) 2 109.179( 16) 4 4 C 1 1.486001( 3) 3 112.398( 17) 2 126.295( 30) 0 5 5 C 4 1.323608( 4) 1 121.253( 18) 3 42.994( 31) 0 6 6 H 5 1.070309( 5) 4 121.970( 19) 1 -19.262( 32) 0 7 7 H 5 1.074282( 6) 4 122.106( 20) 1 166.979( 33) 0 8 8 H 4 1.075785( 7) 1 117.036( 21) 5 163.789( 34) 0 9 9 H 5 2.731612( 8) 4 117.689( 22) 1 65.149( 35) 0 10 10 C 5 2.382544( 9) 4 94.718( 23) 1 65.584( 36) 0 11 11 C 10 1.323609( 10) 5 94.714( 24) 4 -55.815( 37) 0 12 12 H 10 1.070129( 11) 5 83.136( 25) 4 65.869( 38) 0 13 13 C 11 1.485990( 12) 10 121.261( 26) 5 65.580( 39) 0 14 14 H 11 1.075854( 13) 10 119.690( 27) 5 -97.786( 40) 0 15 15 H 13 1.082239( 14) 11 113.056( 28) 10 -192.826( 41) 0 16 16 H 13 1.082231( 15) 11 112.404( 29) 10 43.004( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082208 3 1 0 1.022264 0.000000 -0.355579 4 6 0 -0.801974 1.107338 -0.582099 5 6 0 -0.715502 1.416497 -1.866188 6 1 0 0.117860 1.115625 -2.466641 7 1 0 -1.424493 2.065289 -2.346272 8 1 0 -1.635158 1.464609 -0.002897 9 1 0 -1.571691 -0.438946 -3.678914 10 6 0 -1.641147 -0.643066 -2.626385 11 6 0 -0.755924 -1.399199 -1.996636 12 1 0 -2.522280 -0.278325 -2.140849 13 6 0 -0.695371 -1.442090 -0.512500 14 1 0 0.095624 -1.780950 -2.531979 15 1 0 -0.086456 -2.253905 -0.136440 16 1 0 -1.677461 -1.495605 -0.060994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082208 0.000000 3 H 1.082340 1.764158 0.000000 4 C 1.486001 2.153898 2.146009 0.000000 5 C 2.449707 3.348349 2.703374 1.323608 0.000000 6 H 2.709766 3.721940 2.553263 2.097060 1.070309 7 H 3.435053 4.248420 3.770265 2.101786 1.074282 8 H 2.195183 2.448729 3.054727 1.075785 2.078445 9 H 4.024586 5.033007 4.238612 3.545944 2.731612 10 C 3.163036 4.106161 3.558631 2.819083 2.382544 11 C 2.552594 3.465322 2.795135 2.878500 2.819006 12 H 3.320030 4.102128 3.978498 2.703556 2.492450 13 C 1.681018 2.259703 2.248226 2.552605 3.162973 14 H 3.097071 4.030295 2.960940 3.598600 3.365244 15 H 2.259685 2.563721 2.521383 3.465333 4.106041 16 H 2.248206 2.521432 3.100344 2.795236 3.558712 6 7 8 9 10 6 H 0.000000 7 H 1.815270 0.000000 8 H 3.043829 2.428291 0.000000 9 H 2.596320 2.840563 4.140127 0.000000 10 C 2.492513 2.731408 3.365267 1.074386 0.000000 11 C 2.703469 3.545689 3.598533 2.101813 1.323609 12 H 3.003262 2.596125 2.897524 1.815231 1.070129 13 C 3.319928 4.024432 3.097063 3.435173 2.449785 14 H 2.897397 4.139903 4.463801 2.428244 2.078477 15 H 4.101868 5.032806 4.030342 4.248426 3.348387 16 H 3.978548 4.238686 2.961087 3.770552 2.703586 11 12 13 14 15 11 C 0.000000 12 H 2.096943 0.000000 13 C 1.485990 2.709883 0.000000 14 H 1.075854 3.043729 2.195176 0.000000 15 H 2.153843 3.722071 1.082239 2.448561 0.000000 16 H 2.145981 2.553681 1.082231 3.054672 1.764088 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.1794 H2-C1-C4=113.0617 H3-C1-C4=112.398 C1-C4-C5=121.2532 C4-C5-H6=121.9695 C4-C5-H7=122.1062 H6-C5-H7=115.6533 C1-C4-H8=117.0363 C5-C4-H8=119.693 C4-C5-H9=117.6886 H6-C5-H9= 71.3863 H7-C5-H9= 84.6523 C4-C5-C10= 94.718 H6-C5-C10= 83.1368 H7-C5-C10= 97.0692 H9-C5-C10= 22.9743 C5-C10-C11= 94.714 C5-C10-H12= 83.1365 C11-C10-H12=121.9728 C10-C11-C13=121.2605 C10-C11-H14=119.6905 C13-C11-H14=117.0316 C11-C13-H15=113.0559 C11-C13-H16=112.4035 H15-C13-H16=109.1789 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809140 1.227351 0.228798 2 1 0 1.269161 2.115556 -0.184297 3 1 0 0.830267 1.285721 1.309356 4 6 0 1.411344 -0.031416 -0.282137 5 6 0 1.155026 -1.197036 0.290201 6 1 0 0.772653 -1.266797 1.287439 7 1 0 1.408464 -2.130573 -0.177088 8 1 0 1.834871 -0.004822 -1.270687 9 1 0 -1.409912 -2.129797 0.177249 10 6 0 -1.155742 -1.196421 -0.290204 11 6 0 -1.411324 -0.030599 0.282052 12 1 0 -0.773468 -1.266543 -1.287263 13 6 0 -0.808393 1.227836 -0.228812 14 1 0 -1.834883 -0.003713 1.270655 15 1 0 -1.267896 2.116248 0.184496 16 1 0 -0.829566 1.286427 -1.309248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674139 3.9626351 2.4356864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3953098925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.655697730 A.U. after 13 cycles Convg = 0.2242D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006923911 -0.018284466 -0.006370148 2 1 -0.000146075 -0.000769138 -0.000452945 3 1 -0.000491094 -0.000589273 -0.000230896 4 6 -0.001836129 0.000001972 -0.000067730 5 6 0.010035267 0.025777746 0.009829172 6 1 -0.000258190 0.000378465 0.000129652 7 1 0.001410670 0.002992901 0.001282979 8 1 0.000464683 0.000430955 0.000467496 9 1 -0.001302110 -0.003154732 -0.000929692 10 6 -0.010105180 -0.025570258 -0.010403321 11 6 0.001411078 0.000601766 -0.001093627 12 1 0.000042022 -0.000187667 -0.000321956 13 6 0.007524634 0.017580347 0.007590425 14 1 -0.000268114 -0.000729701 0.000123031 15 1 0.000083889 0.000847737 0.000333547 16 1 0.000358560 0.000673347 0.000114012 ------------------------------------------------------------------- Cartesian Forces: Max 0.025777746 RMS 0.007372058 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000453( 1) 3 H 1 -0.000388( 2) 2 0.000299( 16) 4 C 1 0.007794( 3) 3 0.000272( 17) 2 0.001486( 30) 0 5 C 4 -0.001385( 4) 1 -0.020493( 18) 3 -0.000166( 31) 0 6 H 5 -0.000380( 5) 4 0.000351( 19) 1 -0.000392( 32) 0 7 H 5 0.000303( 6) 4 -0.001473( 20) 1 0.005951( 33) 0 8 H 4 0.000035( 7) 1 -0.000294( 21) 5 0.001400( 34) 0 9 H 5 0.003168( 8) 4 -0.008115( 22) 1 -0.000325( 35) 0 10 C 5 0.007402( 9) 4 -0.085807( 23) 1 -0.054930( 36) 0 11 C 10 -0.001384( 10) 5 -0.089686( 24) 4 0.002129( 37) 0 12 H 10 -0.000245( 11) 5 0.000447( 25) 4 0.000359( 38) 0 13 C 11 0.007801( 12) 10 -0.020039( 26) 5 -0.048456( 39) 0 14 H 11 -0.000015( 13) 10 0.000710( 27) 5 -0.001246( 40) 0 15 H 13 -0.000473( 14) 11 0.001105( 28) 10 0.001067( 41) 0 16 H 13 -0.000311( 15) 11 0.000504( 29) 10 -0.001251( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.089685777 RMS 0.022836751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 23 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 142.43080 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04508 0.00004 0.00000 0.00005 0.00005 2.04513 B2 2.04533 -0.00010 0.00000 -0.00016 -0.00016 2.04517 B3 2.80814 -0.00015 0.00000 -0.00021 -0.00021 2.80792 B4 2.50126 0.00014 0.00000 0.00018 0.00018 2.50144 B5 2.02259 0.00007 0.00000 0.00009 0.00009 2.02268 B6 2.03010 -0.00011 0.00000 -0.00016 -0.00016 2.02994 B7 2.03294 -0.00013 0.00000 -0.00018 -0.00018 2.03276 B8 5.16200 0.00013 0.00000 0.00060 0.00060 5.16259 B9 4.50236 0.00025 0.00000 0.00024 0.00024 4.50259 B10 2.50126 0.00017 0.00000 0.00019 0.00019 2.50145 B11 2.02225 0.00029 0.00000 0.00040 0.00040 2.02266 B12 2.80811 -0.00014 0.00000 -0.00020 -0.00020 2.80791 B13 2.03307 -0.00021 0.00000 -0.00029 -0.00029 2.03278 B14 2.04514 0.00001 0.00000 0.00000 0.00000 2.04514 B15 2.04512 0.00003 0.00000 0.00002 0.00002 2.04514 A1 1.90554 0.00002 0.00000 0.00010 0.00010 1.90564 A2 1.96172 0.00005 0.00000 0.00015 0.00015 1.96187 A3 2.11627 0.00002 0.00000 0.00004 0.00004 2.11631 A4 2.12877 -0.00005 0.00000 -0.00010 -0.00010 2.12867 A5 2.13116 -0.00006 0.00000 -0.00008 -0.00008 2.13107 A6 2.04267 0.00000 0.00000 0.00004 0.00004 2.04270 A7 2.05405 -0.00031 0.00000 -0.00019 -0.00019 2.05386 A8 1.65314 0.00025 0.00000 -0.00004 -0.00004 1.65310 A9 1.65307 0.00014 0.00000 -0.00005 -0.00005 1.65302 A10 1.45101 0.00009 0.00000 0.00012 0.00012 1.45113 A11 2.11640 0.00007 0.00000 0.00005 0.00005 2.11644 A12 2.08899 -0.00001 0.00000 -0.00005 -0.00005 2.08894 A13 1.97320 0.00003 0.00000 0.00008 0.00008 1.97328 A14 1.96181 0.00006 0.00000 0.00013 0.00013 1.96194 D1 2.20426 0.00014 0.00000 0.00042 0.00042 2.20468 D2 0.75038 -0.00010 0.00000 -0.00033 -0.00033 0.75005 D3 -0.33619 -0.00007 0.00000 0.00001 0.00001 -0.33618 D4 2.91433 0.00026 0.00000 0.00047 0.00047 2.91480 D5 2.85866 0.00005 0.00000 0.00019 0.00019 2.85885 D6 1.13706 0.00002 0.00000 0.00009 0.00009 1.13715 D7 1.14466 0.00008 0.00000 0.00011 0.00011 1.14477 D8 -0.97415 0.00004 0.00000 0.00005 0.00005 -0.97410 D9 1.14963 0.00004 0.00000 0.00005 0.00005 1.14968 D10 1.14459 0.00011 0.00000 0.00011 0.00011 1.14470 D11 -1.70668 -0.00004 0.00000 -0.00010 -0.00010 -1.70678 D12 -3.36544 0.00008 0.00000 0.00012 0.00012 -3.36532 D13 0.75057 -0.00016 0.00000 -0.00036 -0.00036 0.75021 Item Value Threshold Pt 23 Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in energy=-1.168858D-07 Optimization completed. -- Optimized point # 23 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0822 -DE/DX = -0.0005 ! ! B2 1.0823 -DE/DX = -0.0004 ! ! B3 1.4859 -DE/DX = 0.0078 ! ! B4 1.3237 -DE/DX = -0.0014 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0 ! ! B8 2.7319 -DE/DX = 0.0032 ! ! B9 2.3827 -DE/DX = 0.0074 ! ! B10 1.3237 -DE/DX = -0.0014 ! ! B11 1.0703 -DE/DX = -0.0002 ! ! B12 1.4859 -DE/DX = 0.0078 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.0822 -DE/DX = -0.0005 ! ! B15 1.0822 -DE/DX = -0.0003 ! ! A1 109.1851 -DE/DX = 0.0003 ! ! A2 112.4066 -DE/DX = 0.0003 ! ! A3 121.2554 -DE/DX = -0.0205 ! ! A4 121.964 -DE/DX = 0.0004 ! ! A5 122.1014 -DE/DX = -0.0015 ! ! A6 117.0383 -DE/DX = -0.0003 ! ! A7 117.6774 -DE/DX = -0.0081 ! ! A8 94.7156 -DE/DX = -0.0858 ! ! A9 94.7113 -DE/DX = -0.0897 ! ! A10 83.1434 -DE/DX = 0.0004 ! ! A11 121.2632 -DE/DX = -0.02 ! ! A12 119.6876 -DE/DX = 0.0007 ! ! A13 113.0606 -DE/DX = 0.0011 ! ! A14 112.4111 -DE/DX = 0.0005 ! ! D1 126.3187 -DE/DX = 0.0015 ! ! D2 42.9744 -DE/DX = -0.0002 ! ! D3 -19.2616 -DE/DX = -0.0004 ! ! D4 167.0055 -DE/DX = 0.006 ! ! D5 163.7998 -DE/DX = 0.0014 ! ! D6 65.1541 -DE/DX = -0.0003 ! ! D7 65.5905 -DE/DX = -0.0549 ! ! D8 -55.8117 -DE/DX = 0.0021 ! ! D9 65.8716 -DE/DX = 0.0004 ! ! D10 65.5865 -DE/DX = -0.0485 ! ! D11 -97.7915 -DE/DX = -0.0012 ! ! D12 -192.8187 -DE/DX = 0.0011 ! ! D13 42.9839 -DE/DX = -0.0013 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.24256 NET REACTION COORDINATE UP TO THIS POINT = 2.29687 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082540( 1) 3 3 H 1 1.082127( 2) 2 109.057( 16) 4 4 C 1 1.488152( 3) 3 112.243( 17) 2 125.881( 30) 0 5 5 C 4 1.323011( 4) 1 121.331( 18) 3 42.908( 31) 0 6 6 H 5 1.070518( 5) 4 121.964( 19) 1 -18.578( 32) 0 7 7 H 5 1.073845( 6) 4 122.130( 20) 1 167.025( 33) 0 8 8 H 4 1.075324( 7) 1 117.029( 21) 5 164.165( 34) 0 9 9 H 5 2.750552( 8) 4 117.125( 22) 1 65.138( 35) 0 10 10 C 5 2.399348( 9) 4 94.358( 23) 1 65.568( 36) 0 11 11 C 10 1.323014( 10) 5 94.353( 24) 4 -55.810( 37) 0 12 12 H 10 1.071178( 11) 5 82.732( 25) 4 65.899( 38) 0 13 13 C 11 1.488153( 12) 10 121.341( 26) 5 65.562( 39) 0 14 14 H 11 1.075088( 13) 10 119.710( 27) 5 -98.184( 40) 0 15 15 H 13 1.082436( 14) 11 112.888( 28) 10 -193.316( 41) 0 16 16 H 13 1.082487( 15) 11 112.245( 29) 10 42.916( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082540 3 1 0 1.022821 0.000000 -0.353323 4 6 0 -0.796035 1.116037 -0.579126 5 6 0 -0.703385 1.434885 -1.859794 6 1 0 0.126258 1.126567 -2.461993 7 1 0 -1.407224 2.090258 -2.337537 8 1 0 -1.626499 1.476428 0.001192 9 1 0 -1.570959 -0.432851 -3.683092 10 6 0 -1.640761 -0.634680 -2.631218 11 6 0 -0.755573 -1.387698 -1.998943 12 1 0 -2.518781 -0.261405 -2.144218 13 6 0 -0.695631 -1.429135 -0.512575 14 1 0 0.093791 -1.773868 -2.533047 15 1 0 -0.091591 -2.245617 -0.138196 16 1 0 -1.679405 -1.482424 -0.064102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082540 0.000000 3 H 1.082127 1.762914 0.000000 4 C 1.488152 2.154145 2.145870 0.000000 5 C 2.452035 3.348279 2.703356 1.323011 0.000000 6 H 2.710443 3.721399 2.553325 2.096646 1.070518 7 H 3.437083 4.248104 3.769801 2.101112 1.073845 8 H 2.196666 2.448398 3.053591 1.075324 2.077771 9 H 4.027460 5.036518 4.242925 3.554457 2.750552 10 C 3.165157 4.109369 3.561782 2.826598 2.399348 11 C 2.548013 3.462966 2.792213 2.878577 2.826493 12 H 3.318172 4.101775 3.977258 2.704574 2.500793 13 C 1.670049 2.251826 2.240729 2.548020 3.165070 14 H 3.093822 4.028384 2.959882 3.600160 3.374145 15 H 2.251729 2.557613 2.516146 3.462856 4.109049 16 H 2.241002 2.516500 3.095683 2.792417 3.561996 6 7 8 9 10 6 H 0.000000 7 H 1.815421 0.000000 8 H 3.043327 2.427864 0.000000 9 H 2.608335 2.864159 4.149985 0.000000 10 C 2.500597 2.750651 3.374398 1.073334 0.000000 11 C 2.704361 3.554642 3.600315 2.100701 1.323014 12 H 3.003944 2.608305 2.901554 1.815459 1.071178 13 C 3.317732 4.027776 3.093989 3.436707 2.452157 14 H 2.901487 4.150029 4.466116 2.427411 2.077512 15 H 4.101111 5.036646 4.028522 4.247462 3.348164 16 H 3.977076 4.243424 2.960046 3.769675 2.703746 11 12 13 14 15 11 C 0.000000 12 H 2.097271 0.000000 13 C 1.488153 2.711038 0.000000 14 H 1.075088 3.043726 2.196438 0.000000 15 H 2.153897 3.721891 1.082436 2.447902 0.000000 16 H 2.146170 2.553884 1.082487 3.053662 1.763265 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.057 H2-C1-C4=112.9021 H3-C1-C4=112.243 C1-C4-C5=121.331 C4-C5-H6=121.9641 C4-C5-H7=122.1296 H6-C5-H7=115.6878 C1-C4-H8=117.0288 C5-C4-H8=119.7164 C4-C5-H9=117.1248 H6-C5-H9= 71.0941 H7-C5-H9= 84.9959 C4-C5-C10= 94.358 H6-C5-C10= 82.732 H7-C5-C10= 97.3145 H9-C5-C10= 22.7705 C5-C10-C11= 94.3525 C5-C10-H12= 82.7316 C11-C10-H12=121.9707 C10-C11-C13=121.3409 C10-C11-H14=119.7102 C13-C11-H14=117.0251 C11-C13-H15=112.8881 C11-C13-H16=112.2449 H15-C13-H16=109.0701 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803699 1.227564 -0.227428 2 1 0 -1.265816 2.115588 0.184584 3 1 0 -0.827983 1.285434 -1.307734 4 6 0 -1.411183 -0.031390 0.283056 5 6 0 -1.163473 -1.197087 -0.291530 6 1 0 -0.774672 -1.267246 -1.286478 7 1 0 -1.420973 -2.129670 0.174437 8 1 0 -1.836742 -0.003410 1.270192 9 1 0 1.421855 -2.128706 -0.174468 10 6 0 1.163994 -1.196743 0.291365 11 6 0 1.411183 -0.030839 -0.283031 12 1 0 0.774973 -1.267405 1.286901 13 6 0 0.803210 1.227886 0.227441 14 1 0 1.836669 -0.002629 -1.269936 15 1 0 1.264978 2.115846 -0.184827 16 1 0 0.827511 1.285851 1.308101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670346 3.9528962 2.4318885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3426938737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.657229244 A.U. after 13 cycles Convg = 0.2043D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006601223 -0.016526141 -0.005847331 2 1 -0.000135717 -0.000710507 -0.000550516 3 1 -0.000223827 -0.000532425 -0.000329172 4 6 -0.001375547 -0.000018498 -0.000224414 5 6 0.010118980 0.024655281 0.009937808 6 1 -0.000360773 0.000535226 0.000209633 7 1 0.001238739 0.003201112 0.001172419 8 1 0.000213818 0.000524194 0.000673399 9 1 -0.001271532 -0.003044312 -0.001691291 10 6 -0.010376273 -0.024784562 -0.008938943 11 6 0.000783477 0.000690626 -0.000739185 12 1 0.000641071 -0.000543472 -0.000736927 13 6 0.006729345 0.016062355 0.006810211 14 1 0.000188519 -0.000944739 -0.000131068 15 1 0.000035518 0.000810361 0.000324631 16 1 0.000395424 0.000625501 0.000060744 ------------------------------------------------------------------- Cartesian Forces: Max 0.024784562 RMS 0.006993925 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000551( 1) 3 H 1 -0.000104( 2) 2 0.000278( 16) 4 C 1 0.006985( 3) 3 0.000200( 17) 2 0.001374( 30) 0 5 C 4 -0.001348( 4) 1 -0.019142( 18) 3 -0.000194( 31) 0 6 H 5 -0.000552( 5) 4 0.000460( 19) 1 -0.000555( 32) 0 7 H 5 0.000620( 6) 4 -0.001453( 20) 1 0.006017( 33) 0 8 H 4 0.000374( 7) 1 -0.000350( 21) 5 0.001407( 34) 0 9 H 5 0.003589( 8) 4 -0.004801( 22) 1 -0.000416( 35) 0 10 C 5 0.008676( 9) 4 -0.081098( 23) 1 -0.050525( 36) 0 11 C 10 -0.001351( 10) 5 -0.081517( 24) 4 0.002624( 37) 0 12 H 10 -0.001050( 11) 5 0.000658( 25) 4 0.000409( 38) 0 13 C 11 0.006988( 12) 10 -0.018632( 26) 5 -0.044234( 39) 0 14 H 11 0.000553( 13) 10 0.000765( 27) 5 -0.001244( 40) 0 15 H 13 -0.000479( 14) 11 0.001087( 28) 10 0.000945( 41) 0 16 H 13 -0.000365( 15) 11 0.000436( 29) 10 -0.001156( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081516764 RMS 0.021110016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 24 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39233 B2 0.00326 0.39486 B3 0.00425 0.00333 0.47970 B4 0.00117 0.00249 0.09430 0.51141 B5 0.00051 0.00017 0.00139 0.00681 0.39491 B6 -0.00019 0.00021 0.00102 0.00282 0.00331 B7 0.00049 0.00008 0.00716 0.00460 0.00021 B8 -0.00198 0.00143 0.00629 -0.00763 0.00336 B9 0.00266 -0.00014 -0.00956 0.03413 -0.00293 B10 -0.00112 0.00270 0.02710 -0.08421 0.00222 B11 0.00046 -0.00033 0.00082 0.00127 -0.00049 B12 -0.00145 -0.00067 -0.07237 0.02708 0.00072 B13 -0.00087 0.00087 0.00092 -0.00221 0.00102 B14 0.00017 0.00093 -0.00148 -0.00083 0.00054 B15 0.00180 -0.00112 -0.00166 0.00465 -0.00132 A1 0.00261 0.02123 -0.02941 -0.02216 -0.00116 A2 -0.01794 0.02006 0.01307 -0.01411 0.00162 A3 0.01071 -0.00350 0.13957 0.08157 -0.00655 A4 -0.00057 0.00212 -0.00633 0.04422 0.00174 A5 0.00167 0.00008 0.00723 0.04086 -0.01825 A6 -0.00158 0.00483 0.03991 -0.03754 -0.00435 A7 0.00167 0.00067 -0.00606 -0.03024 -0.01875 A8 0.00382 0.00919 0.20121 -0.00344 0.02045 A9 0.00299 0.01019 0.14563 -0.19886 -0.00210 A10 0.00007 0.00020 0.01615 -0.02032 -0.00041 A11 0.00159 0.00203 -0.00909 -0.08503 0.00111 A12 0.00021 -0.00003 0.00123 -0.00063 0.00044 A13 -0.00061 0.00006 0.01186 -0.00019 0.00012 A14 -0.00034 0.00064 0.00304 -0.00337 0.00003 D1 0.00802 -0.00026 0.02348 -0.03526 -0.00082 D2 -0.00261 -0.00249 -0.01158 -0.02863 -0.00310 D3 0.00025 0.00111 -0.01576 0.02662 0.01199 D4 -0.00040 0.00165 0.01154 -0.01671 -0.00931 D5 -0.00037 0.00043 -0.00231 0.00989 0.00189 D6 0.00090 -0.00035 0.00332 -0.00527 -0.00201 D7 0.00064 0.00103 0.14973 -0.03854 -0.00349 D8 -0.00327 -0.00016 0.04183 -0.03937 -0.00577 D9 0.00011 -0.00016 -0.00015 -0.00174 0.00045 D10 -0.00003 0.00617 0.09157 -0.13579 -0.00212 D11 0.00010 -0.00096 0.00094 0.00036 -0.00101 D12 -0.00048 0.00007 0.03669 0.00387 0.00029 D13 0.00008 -0.00004 -0.01313 0.00175 -0.00047 B6 B7 B8 B9 B10 B6 0.39247 B7 0.00065 0.38797 B8 -0.00132 -0.00321 0.14742 B9 0.00265 0.00309 -0.05572 0.18498 B10 -0.00165 -0.00206 -0.01463 0.04382 0.51339 B11 0.00095 0.00077 0.00258 -0.00082 0.00668 B12 0.00019 0.00071 0.00645 -0.00931 0.09391 B13 -0.00067 -0.00107 -0.00339 0.00375 0.00382 B14 -0.00036 -0.00067 -0.00222 0.00302 0.00127 B15 0.00093 0.00194 0.00658 -0.00483 0.00464 A1 -0.00128 0.00169 -0.00103 -0.00252 -0.00116 A2 -0.00196 0.00687 -0.00105 -0.00523 -0.00299 A3 0.00678 -0.02474 -0.00441 0.04560 -0.08352 A4 -0.01815 0.00537 -0.00096 -0.00496 0.00232 A5 0.00248 -0.00199 -0.00118 -0.00443 -0.00097 A6 0.00132 0.00121 0.00043 -0.00078 0.00023 A7 0.00886 0.01072 0.77153 -0.11668 0.00746 A8 -0.01240 -0.01408 -0.78482 0.44053 -0.18912 A9 -0.00039 -0.00345 -0.00939 0.34345 -0.08089 A10 0.00010 0.00114 0.00109 0.03400 -0.04252 A11 -0.00054 -0.00115 -0.00769 0.05313 0.11863 A12 -0.00027 -0.00005 -0.00129 0.00028 0.03897 A13 -0.00021 -0.00013 -0.00098 -0.00417 -0.00500 A14 -0.00007 -0.00045 -0.00118 -0.00601 -0.00568 D1 0.00083 -0.00122 -0.00220 -0.01478 0.00409 D2 0.00022 -0.00028 0.00050 0.01855 0.00537 D3 0.01059 0.00079 0.00406 -0.03791 0.01770 D4 -0.00796 -0.00041 -0.00301 0.01785 -0.00841 D5 -0.00082 0.00619 -0.00016 -0.00166 -0.00060 D6 0.00035 0.00221 -0.03090 0.01313 0.05769 D7 -0.00234 -0.00212 0.02225 0.14574 -0.20228 D8 0.00133 0.00238 0.00088 -0.00130 -0.04116 D9 -0.00016 0.00023 -0.00072 -0.00506 0.03464 D10 -0.00048 0.00083 0.00356 0.12443 -0.03566 D11 0.00004 0.00009 0.00809 -0.00760 0.00177 D12 -0.00041 -0.00076 -0.00186 -0.01377 -0.03739 D13 0.00021 0.00125 0.00122 0.03317 0.00875 B11 B12 B13 B14 B15 B11 0.39499 B12 0.00169 0.47906 B13 0.00025 0.00720 0.38744 B14 0.00047 0.00415 0.00030 0.39231 B15 -0.00055 0.00250 0.00176 0.00409 0.39207 A1 -0.00030 0.01438 -0.00035 0.00014 0.00021 A2 -0.00026 0.00522 -0.00050 0.00002 0.00078 A3 0.00087 -0.01079 -0.00178 0.00140 0.00414 A4 0.00035 -0.00368 -0.00006 0.00003 -0.00008 A5 -0.00011 -0.00082 0.00008 -0.00014 0.00028 A6 -0.00001 -0.00138 -0.00003 -0.00026 0.00045 A7 -0.00432 -0.00223 0.01837 0.00294 -0.00944 A8 0.00099 0.13478 -0.02321 0.00019 0.02311 A9 -0.00465 0.20838 -0.00558 0.00491 0.01367 A10 -0.01385 0.01868 -0.00218 0.00003 -0.00194 A11 -0.00274 0.10210 -0.02488 0.01229 -0.00644 A12 0.00485 -0.03828 0.00118 0.00131 -0.00429 A13 0.00010 0.04081 -0.00223 0.00234 -0.01756 A14 0.00216 0.04505 0.00505 -0.01831 0.00251 D1 0.00027 0.03774 -0.00086 -0.00064 0.00072 D2 -0.00038 0.02334 0.00079 -0.00030 -0.00027 D3 0.00019 -0.01444 -0.00084 0.00000 -0.00037 D4 -0.00003 0.01016 0.00017 0.00015 0.00058 D5 0.00098 -0.00061 -0.00003 0.00001 0.00093 D6 -0.03983 0.01874 -0.00141 0.00346 -0.00114 D7 0.03696 0.07797 0.00242 -0.00367 0.00709 D8 -0.02308 0.05186 -0.00424 -0.00128 -0.00237 D9 -0.00225 -0.00158 0.00495 -0.00055 0.00145 D10 -0.00280 0.15901 0.00688 0.00067 0.00569 D11 -0.00052 -0.00982 -0.00610 0.00084 -0.00198 D12 -0.00124 0.00493 -0.00030 0.00778 0.01001 D13 -0.00156 -0.01614 -0.00024 -0.01053 -0.01239 A1 A2 A3 A4 A5 A1 0.25934 A2 0.11712 0.28546 A3 -0.05905 -0.02200 0.65080 A4 -0.00138 0.00032 -0.02049 0.26442 A5 -0.00547 -0.00505 0.03436 0.09145 0.26286 A6 0.00446 0.02299 0.13971 -0.02217 0.00602 A7 0.00905 0.00233 -0.02644 0.01091 0.00715 A8 -0.06817 -0.04587 0.25384 0.01821 0.00839 A9 -0.03127 -0.05062 -0.04943 0.02024 -0.00298 A10 -0.00158 -0.00235 -0.01049 -0.00300 0.00279 A11 -0.00300 0.00844 -0.00841 0.00021 -0.00309 A12 0.00007 0.00071 0.00244 -0.00084 0.00062 A13 -0.00215 -0.00283 -0.00896 0.00006 0.00020 A14 0.00031 0.00063 0.00519 -0.00001 -0.00011 D1 -0.02545 -0.05853 -0.09670 -0.00164 0.00134 D2 0.03621 -0.03146 -0.11332 -0.00225 -0.00090 D3 0.00179 0.00218 0.00341 -0.01415 -0.05156 D4 -0.00370 -0.00087 -0.01066 0.05060 0.01904 D5 0.00485 -0.01074 -0.03141 -0.00453 0.00415 D6 0.00023 -0.00040 -0.00705 -0.00093 0.00388 D7 -0.01646 -0.05888 -0.02151 -0.00948 0.02111 D8 0.01565 -0.04275 -0.24353 0.00344 0.00161 D9 -0.00010 -0.00021 -0.00102 -0.00030 0.00019 D10 -0.00904 -0.04290 -0.19328 0.00443 -0.00039 D11 0.00012 0.00107 0.00269 0.00091 0.00019 D12 -0.00271 -0.00032 -0.01373 0.00034 0.00011 D13 0.00232 -0.00263 -0.02256 -0.00056 0.00039 A6 A7 A8 A9 A10 A6 0.29825 A7 -0.00012 6.62078 A8 0.00432 -6.64987 7.67420 A9 0.00082 -0.09969 0.53163 0.90827 A10 -0.00113 -0.03073 -0.01259 -0.00387 0.19514 A11 -0.00319 0.02646 -0.07066 0.20326 -0.00872 A12 0.00037 -0.00588 0.00365 -0.01013 -0.00653 A13 0.00066 0.01301 -0.03987 -0.05899 -0.00042 A14 -0.00080 -0.00185 -0.04365 -0.03794 -0.00186 D1 -0.00047 -0.00845 -0.16979 -0.08588 -0.00295 D2 0.00097 0.00573 -0.05022 0.07938 0.00102 D3 -0.00877 -0.01314 0.10355 0.03532 -0.00728 D4 -0.00461 0.00549 -0.08493 -0.02002 -0.00687 D5 -0.02716 -0.00060 -0.00251 -0.00261 0.00013 D6 -0.00054 -0.12600 0.12672 -0.09371 0.06621 D7 0.00320 0.14622 0.12434 0.26618 -0.07275 D8 0.00449 0.16656 -0.21323 -0.04685 0.04865 D9 0.00010 -0.10374 0.11859 -0.03089 -0.00463 D10 0.00285 -0.01319 0.21590 0.26862 -0.03429 D11 -0.00030 -0.02217 0.02445 -0.00205 -0.02617 D12 0.00068 -0.00754 -0.07230 -0.17233 -0.00172 D13 0.00085 0.01201 0.14606 0.13023 0.00726 A11 A12 A13 A14 D1 A11 0.65160 A12 0.14111 0.29825 A13 -0.00330 0.00593 0.26208 A14 -0.01600 -0.02227 0.09048 0.26333 D1 -0.01721 -0.00098 -0.00020 0.00003 0.15281 D2 -0.03773 -0.00164 0.00204 -0.00171 0.10833 D3 0.00874 -0.00074 0.00121 0.00231 0.00190 D4 -0.00475 -0.00079 -0.00171 -0.00199 -0.00220 D5 -0.00188 0.00030 -0.00007 -0.00077 0.01693 D6 0.04381 -0.00785 0.01077 0.00243 -0.00017 D7 -0.24161 0.00510 -0.01556 -0.04226 -0.03657 D8 -0.21889 -0.02823 0.02873 -0.04082 0.05877 D9 -0.00206 0.01788 0.00027 0.00110 0.00016 D10 -0.06487 -0.03262 -0.00271 -0.05641 -0.02087 D11 0.03161 0.02717 -0.00403 0.00462 -0.00020 D12 -0.10379 0.00454 -0.02033 -0.05184 -0.00409 D13 -0.00350 0.00881 0.05266 0.01509 0.00628 D2 D3 D4 D5 D6 D2 0.22493 D3 -0.00447 0.15179 D4 -0.00121 -0.03173 0.13649 D5 0.03699 -0.01958 -0.01551 0.09907 D6 0.00126 0.00048 -0.00233 0.00013 0.88583 D7 0.16824 -0.07204 -0.07602 -0.00519 -0.89246 D8 0.18385 -0.00936 0.00571 -0.00266 0.25385 D9 0.00001 0.00047 -0.00292 -0.00097 0.22435 D10 0.09649 0.01829 -0.01301 -0.00286 0.00584 D11 0.00006 -0.00048 -0.00007 -0.00177 0.00250 D12 0.00147 0.00265 -0.00193 -0.00009 -0.00457 D13 0.01288 -0.00330 0.00222 -0.00043 0.00180 D7 D8 D9 D10 D11 D7 1.57640 D8 0.16954 0.94136 D9 -0.22217 -0.13992 0.26474 D10 0.26785 0.41936 0.00531 0.61945 D11 0.00166 -0.00024 0.00324 -0.05806 0.09907 D12 -0.01707 0.05420 -0.00225 -0.02270 -0.01557 D13 0.11654 0.12839 0.00123 0.22132 -0.01947 D12 D13 D12 0.13762 D13 -0.03319 0.15358 ANGLE THETA= 140.96930 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 52 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04570 -0.00012 0.00000 -0.00019 -0.00019 2.04552 B2 2.04492 0.00026 0.00000 0.00037 0.00037 2.04529 B3 2.81220 -0.00012 0.00000 -0.00015 -0.00015 2.81205 B4 2.50013 0.00000 0.00000 -0.00004 -0.00004 2.50009 B5 2.02299 -0.00017 0.00000 -0.00024 -0.00024 2.02275 B6 2.02927 0.00034 0.00000 0.00049 0.00049 2.02977 B7 2.03207 0.00036 0.00000 0.00052 0.00052 2.03259 B8 5.19779 0.00059 0.00000 0.00111 0.00111 5.19890 B9 4.53411 0.00023 0.00000 0.00020 0.00020 4.53431 B10 2.50013 -0.00009 0.00000 -0.00004 -0.00004 2.50009 B11 2.02423 -0.00083 0.00000 -0.00118 -0.00118 2.02305 B12 2.81220 -0.00014 0.00000 -0.00015 -0.00015 2.81205 B13 2.03162 0.00059 0.00000 0.00086 0.00086 2.03248 B14 2.04551 -0.00003 0.00000 -0.00004 -0.00004 2.04546 B15 2.04560 -0.00008 0.00000 -0.00014 -0.00014 2.04547 A1 1.90340 0.00001 0.00000 0.00007 0.00007 1.90347 A2 1.95901 0.00000 0.00000 0.00003 0.00003 1.95904 A3 2.11763 0.00008 0.00000 0.00006 0.00006 2.11769 A4 2.12868 0.00002 0.00000 0.00004 0.00004 2.12871 A5 2.13156 -0.00002 0.00000 -0.00002 -0.00002 2.13154 A6 2.04254 -0.00004 0.00000 -0.00006 -0.00006 2.04248 A7 2.04421 0.00059 0.00000 0.00012 0.00012 2.04433 A8 1.64686 -0.00006 0.00000 -0.00005 -0.00005 1.64681 A9 1.64676 0.00024 0.00000 -0.00003 -0.00003 1.64673 A10 1.44394 0.00011 0.00000 0.00014 0.00014 1.44408 A11 2.11780 0.00001 0.00000 0.00003 0.00003 2.11783 A12 2.08934 0.00005 0.00000 0.00005 0.00005 2.08939 A13 1.97027 0.00006 0.00000 0.00012 0.00012 1.97039 A14 1.95904 0.00002 0.00000 0.00005 0.00005 1.95910 D1 2.19703 0.00007 0.00000 0.00026 0.00026 2.19729 D2 0.74889 -0.00006 0.00000 -0.00021 -0.00021 0.74868 D3 -0.32425 -0.00006 0.00000 -0.00002 -0.00002 -0.32426 D4 2.91513 0.00020 0.00000 0.00034 0.00034 2.91548 D5 2.86521 0.00005 0.00000 0.00015 0.00015 2.86536 D6 1.13687 0.00003 0.00000 0.00008 0.00008 1.13695 D7 1.14437 0.00016 0.00000 0.00011 0.00011 1.14448 D8 -0.97408 -0.00004 0.00000 -0.00003 -0.00003 -0.97410 D9 1.15015 0.00009 0.00000 0.00011 0.00011 1.15026 D10 1.14428 0.00020 0.00000 0.00013 0.00013 1.14440 D11 -1.71364 0.00000 0.00000 -0.00002 -0.00002 -1.71367 D12 -3.37400 0.00001 0.00000 0.00002 0.00002 -3.37399 D13 0.74902 -0.00007 0.00000 -0.00021 -0.00021 0.74881 Item Value Threshold Pt 24 Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in energy=-8.865490D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082441( 1) 3 3 H 1 1.082321( 2) 2 109.061( 16) 4 4 C 1 1.488074( 3) 3 112.245( 17) 2 125.895( 30) 0 5 5 C 4 1.322993( 4) 1 121.334( 18) 3 42.896( 31) 0 6 6 H 5 1.070391( 5) 4 121.966( 19) 1 -18.579( 32) 0 7 7 H 5 1.074107( 6) 4 122.128( 20) 1 167.045( 33) 0 8 8 H 4 1.075599( 7) 1 117.026( 21) 5 164.173( 34) 0 9 9 H 5 2.751141( 8) 4 117.132( 22) 1 65.142( 35) 0 10 10 C 5 2.399456( 9) 4 94.355( 23) 1 65.574( 36) 0 11 11 C 10 1.322993( 10) 5 94.351( 24) 4 -55.812( 37) 0 12 12 H 10 1.070551( 11) 5 82.740( 25) 4 65.905( 38) 0 13 13 C 11 1.488071( 12) 10 121.343( 26) 5 65.569( 39) 0 14 14 H 11 1.075543( 13) 10 119.713( 27) 5 -98.186( 40) 0 15 15 H 13 1.082413( 14) 11 112.895( 28) 10 -193.315( 41) 0 16 16 H 13 1.082414( 15) 11 112.248( 29) 10 42.904( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082441 3 1 0 1.022980 0.000000 -0.353455 4 6 0 -0.796167 1.115753 -0.579292 5 6 0 -0.703538 1.434515 -1.859963 6 1 0 0.126082 1.126389 -2.462065 7 1 0 -1.407500 2.090114 -2.337805 8 1 0 -1.626862 1.476199 0.001174 9 1 0 -1.570951 -0.433664 -3.683772 10 6 0 -1.640743 -0.635332 -2.631174 11 6 0 -0.755445 -1.388136 -1.998842 12 1 0 -2.518392 -0.262385 -2.144631 13 6 0 -0.695528 -1.429527 -0.512554 14 1 0 0.094322 -1.774460 -2.533109 15 1 0 -0.091356 -2.245815 -0.138033 16 1 0 -1.679217 -1.482795 -0.064070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082441 0.000000 3 H 1.082321 1.763033 0.000000 4 C 1.488074 2.154099 2.145973 0.000000 5 C 2.451991 3.348215 2.703380 1.322993 0.000000 6 H 2.710427 3.721313 2.553314 2.096543 1.070391 7 H 3.437290 4.248260 3.770073 2.101304 1.074107 8 H 2.196780 2.448465 3.053945 1.075599 2.078003 9 H 4.028167 5.037136 4.243530 3.555106 2.751141 10 C 3.165243 4.109334 3.561892 2.826629 2.399456 11 C 2.548134 3.462936 2.792314 2.878583 2.826542 12 H 3.318220 4.101845 3.977244 2.704738 2.500840 13 C 1.670335 2.251958 2.241011 2.548143 3.165172 14 H 3.094228 4.028624 2.960068 3.600514 3.374496 15 H 2.251907 2.557653 2.516314 3.462890 4.109093 16 H 2.241106 2.516532 3.095851 2.792432 3.562005 6 7 8 9 10 6 H 0.000000 7 H 1.815511 0.000000 8 H 3.043472 2.428133 0.000000 9 H 2.608880 2.864925 4.150846 0.000000 10 C 2.500786 2.751095 3.374613 1.074012 0.000000 11 C 2.704533 3.555038 3.600533 2.101203 1.322993 12 H 3.003781 2.608764 2.902064 1.815471 1.070551 13 C 3.317882 4.028190 3.094276 3.437256 2.452087 14 H 2.901892 4.150728 4.466749 2.427939 2.077903 15 H 4.101240 5.037015 4.028715 4.247983 3.348136 16 H 3.977100 4.243746 2.960175 3.770231 2.703646 11 12 13 14 15 11 C 0.000000 12 H 2.096795 0.000000 13 C 1.488071 2.710854 0.000000 14 H 1.075543 3.043609 2.196699 0.000000 15 H 2.153890 3.721685 1.082413 2.448070 0.000000 16 H 2.146080 2.553889 1.082414 3.053959 1.763229 16 16 H 0.000000 Interatomic angles: H2-C1-H3=109.0608 H2-C1-C4=112.9103 H3-C1-C4=112.2449 C1-C4-C5=121.3344 C4-C5-H6=121.9663 C4-C5-H7=122.1283 H6-C5-H7=115.6853 C1-C4-H8=117.0256 C5-C4-H8=119.7182 C4-C5-H9=117.1315 H6-C5-H9= 71.0947 H7-C5-H9= 85.004 C4-C5-C10= 94.3552 H6-C5-C10= 82.7394 H7-C5-C10= 97.3277 H9-C5-C10= 22.7801 C5-C10-C11= 94.3507 C5-C10-H12= 82.7396 C11-C10-H12=121.9779 C10-C11-C13=121.3426 C10-C11-H14=119.7131 C13-C11-H14=117.0227 C11-C13-H15=112.895 C11-C13-H16=112.2481 H15-C13-H16=109.0738 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803961 1.227487 -0.227425 2 1 0 -1.266018 2.115444 0.184538 3 1 0 -0.828146 1.285325 -1.307928 4 6 0 -1.411194 -0.031498 0.283057 5 6 0 -1.163424 -1.197166 -0.291518 6 1 0 -0.774772 -1.267340 -1.286387 7 1 0 -1.421136 -2.129971 0.174491 8 1 0 -1.836884 -0.003498 1.270436 9 1 0 1.422435 -2.129074 -0.174655 10 6 0 1.164137 -1.196585 0.291446 11 6 0 1.411186 -0.030696 -0.282992 12 1 0 0.775473 -1.267344 1.286440 13 6 0 0.803241 1.227954 0.227458 14 1 0 1.836871 -0.002413 -1.270304 15 1 0 1.264822 2.115972 -0.184832 16 1 0 0.827438 1.285924 1.308048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669890 3.9524557 2.4317286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3351069301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.657231163 A.U. after 8 cycles Convg = 0.2967D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006482881 -0.016612967 -0.005976857 2 1 -0.000135678 -0.000704898 -0.000487401 3 1 -0.000353011 -0.000530056 -0.000279643 4 6 -0.001543623 0.000059756 -0.000086944 5 6 0.009919941 0.024818225 0.009877077 6 1 -0.000291505 0.000496974 0.000153274 7 1 0.001355343 0.003068593 0.001257009 8 1 0.000366392 0.000459665 0.000557991 9 1 -0.001290108 -0.003131922 -0.001195467 10 6 -0.009980312 -0.024844040 -0.009656830 11 6 0.001070191 0.000541609 -0.000920896 12 1 0.000261726 -0.000364446 -0.000516401 13 6 0.006790677 0.016141156 0.006839113 14 1 -0.000078834 -0.000817362 0.000030842 15 1 0.000041916 0.000799743 0.000323019 16 1 0.000349765 0.000619970 0.000082116 ------------------------------------------------------------------- Cartesian Forces: Max 0.024844040 RMS 0.007018170 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000487( 1) 3 H 1 -0.000242( 2) 2 0.000278( 16) 4 C 1 0.007027( 3) 3 0.000204( 17) 2 0.001363( 30) 0 5 C 4 -0.001327( 4) 1 -0.019182( 18) 3 -0.000191( 31) 0 6 H 5 -0.000455( 5) 4 0.000458( 19) 1 -0.000535( 32) 0 7 H 5 0.000425( 6) 4 -0.001459( 20) 1 0.005988( 33) 0 8 H 4 0.000172( 7) 1 -0.000335( 21) 5 0.001403( 34) 0 9 H 5 0.003326( 8) 4 -0.007036( 22) 1 -0.000422( 35) 0 10 C 5 0.008666( 9) 4 -0.079105( 23) 1 -0.050652( 36) 0 11 C 10 -0.001329( 10) 5 -0.081777( 24) 4 0.002603( 37) 0 12 H 10 -0.000576( 11) 5 0.000623( 25) 4 0.000408( 38) 0 13 C 11 0.007036( 12) 10 -0.018680( 26) 5 -0.044376( 39) 0 14 H 11 0.000216( 13) 10 0.000749( 27) 5 -0.001239( 40) 0 15 H 13 -0.000468( 14) 11 0.001075( 28) 10 0.000943( 41) 0 16 H 13 -0.000314( 15) 11 0.000437( 29) 10 -0.001150( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081777212 RMS 0.020982989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 24 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.83336 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 52 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04552 -0.00001 0.00000 -0.00001 -0.00001 2.04551 B2 2.04529 0.00001 -0.00001 0.00003 0.00002 2.04531 B3 2.81205 0.00000 0.00000 0.00000 0.00001 2.81206 B4 2.50009 -0.00001 0.00000 -0.00002 -0.00001 2.50008 B5 2.02275 0.00000 0.00001 0.00000 0.00000 2.02275 B6 2.02977 -0.00001 -0.00001 0.00001 -0.00001 2.02976 B7 2.03259 0.00000 -0.00001 0.00001 -0.00001 2.03258 B8 5.19890 0.00000 -0.00004 0.00004 0.00000 5.19891 B9 4.53431 -0.00002 -0.00002 -0.00001 -0.00003 4.53429 B10 2.50009 -0.00001 0.00000 -0.00001 -0.00001 2.50009 B11 2.02305 0.00001 0.00003 -0.00002 0.00001 2.02306 B12 2.81205 0.00001 0.00000 0.00000 0.00000 2.81205 B13 2.03248 -0.00001 -0.00002 0.00001 -0.00001 2.03248 B14 2.04546 0.00000 0.00000 -0.00001 -0.00001 2.04546 B15 2.04547 0.00001 0.00000 0.00001 0.00001 2.04548 A1 1.90347 0.00000 0.00000 0.00000 0.00000 1.90347 A2 1.95904 0.00000 0.00000 0.00000 0.00000 1.95904 A3 2.11769 -0.00001 0.00000 0.00000 0.00000 2.11768 A4 2.12871 0.00001 0.00000 0.00001 0.00001 2.12873 A5 2.13154 0.00001 0.00000 0.00001 0.00001 2.13155 A6 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A7 2.04433 -0.00004 0.00000 -0.00001 -0.00001 2.04432 A8 1.64681 0.00002 0.00000 0.00000 0.00001 1.64682 A9 1.64673 -0.00001 0.00000 0.00000 0.00001 1.64674 A10 1.44408 0.00000 0.00000 0.00000 0.00000 1.44408 A11 2.11783 0.00000 0.00000 0.00000 0.00000 2.11783 A12 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A13 1.97039 0.00000 0.00000 0.00000 0.00000 1.97039 A14 1.95910 0.00000 0.00000 0.00000 0.00000 1.95910 D1 2.19729 -0.00002 0.00000 -0.00003 -0.00004 2.19725 D2 0.74868 0.00001 0.00001 0.00002 0.00003 0.74870 D3 -0.32426 0.00000 0.00000 -0.00001 -0.00002 -0.32428 D4 2.91548 -0.00001 -0.00001 -0.00001 -0.00001 2.91546 D5 2.86536 0.00000 -0.00001 -0.00001 -0.00001 2.86534 D6 1.13695 0.00000 0.00000 0.00000 -0.00001 1.13694 D7 1.14448 0.00000 0.00000 0.00000 -0.00001 1.14447 D8 -0.97410 0.00000 0.00000 0.00000 0.00000 -0.97410 D9 1.15026 0.00000 0.00000 0.00001 0.00001 1.15027 D10 1.14440 -0.00001 0.00000 -0.00001 -0.00001 1.14439 D11 -1.71367 0.00000 0.00000 0.00000 0.00000 -1.71366 D12 -3.37399 -0.00001 0.00000 -0.00001 -0.00001 -3.37400 D13 0.74881 0.00002 0.00001 0.00003 0.00004 0.74885 Item Value Threshold Pt 24 Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in energy=-1.386062D-09 Optimization completed. -- Optimized point # 24 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0824 -DE/DX = -0.0005 ! ! B2 1.0823 -DE/DX = -0.0002 ! ! B3 1.4881 -DE/DX = 0.007 ! ! B4 1.323 -DE/DX = -0.0013 ! ! B5 1.0704 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0756 -DE/DX = 0.0002 ! ! B8 2.7511 -DE/DX = 0.0033 ! ! B9 2.3994 -DE/DX = 0.0087 ! ! B10 1.323 -DE/DX = -0.0013 ! ! B11 1.0706 -DE/DX = -0.0006 ! ! B12 1.4881 -DE/DX = 0.007 ! ! B13 1.0755 -DE/DX = 0.0002 ! ! B14 1.0824 -DE/DX = -0.0005 ! ! B15 1.0824 -DE/DX = -0.0003 ! ! A1 109.0607 -DE/DX = 0.0003 ! ! A2 112.2447 -DE/DX = 0.0002 ! ! A3 121.3342 -DE/DX = -0.0192 ! ! A4 121.9671 -DE/DX = 0.0005 ! ! A5 122.1288 -DE/DX = -0.0015 ! ! A6 117.0256 -DE/DX = -0.0003 ! ! A7 117.1311 -DE/DX = -0.007 ! ! A8 94.3557 -DE/DX = -0.0791 ! ! A9 94.3511 -DE/DX = -0.0818 ! ! A10 82.7396 -DE/DX = 0.0006 ! ! A11 121.3426 -DE/DX = -0.0187 ! ! A12 119.713 -DE/DX = 0.0007 ! ! A13 112.895 -DE/DX = 0.0011 ! ! A14 112.248 -DE/DX = 0.0004 ! ! D1 125.8934 -DE/DX = 0.0014 ! ! D2 42.8975 -DE/DX = -0.0002 ! ! D3 -18.5799 -DE/DX = -0.0005 ! ! D4 167.0438 -DE/DX = 0.006 ! ! D5 164.1722 -DE/DX = 0.0014 ! ! D6 65.142 -DE/DX = -0.0004 ! ! D7 65.5734 -DE/DX = -0.0507 ! ! D8 -55.8118 -DE/DX = 0.0026 ! ! D9 65.9054 -DE/DX = 0.0004 ! ! D10 65.5689 -DE/DX = -0.0444 ! ! D11 -98.1856 -DE/DX = -0.0012 ! ! D12 -193.3157 -DE/DX = 0.0009 ! ! D13 42.9058 -DE/DX = -0.0011 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.92521 NET REACTION COORDINATE UP TO THIS POINT = 2.39685 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082481( 1) 3 3 H 1 1.082718( 2) 2 108.934( 16) 4 4 C 1 1.490306( 3) 3 112.075( 17) 2 125.454( 30) 0 5 5 C 4 1.322131( 4) 1 121.414( 18) 3 42.830( 31) 0 6 6 H 5 1.070276( 5) 4 121.980( 19) 1 -17.902( 32) 0 7 7 H 5 1.074340( 6) 4 122.161( 20) 1 167.073( 33) 0 8 8 H 4 1.075854( 7) 1 117.007( 21) 5 164.540( 34) 0 9 9 H 5 2.770602( 8) 4 116.600( 22) 1 65.129( 35) 0 10 10 C 5 2.416165( 9) 4 93.997( 23) 1 65.555( 36) 0 11 11 C 10 1.322137( 10) 5 93.992( 24) 4 -55.816( 37) 0 12 12 H 10 1.069977( 11) 5 82.337( 25) 4 65.943( 38) 0 13 13 C 11 1.490296( 12) 10 121.421( 26) 5 65.551( 39) 0 14 14 H 11 1.075967( 13) 10 119.744( 27) 5 -98.575( 40) 0 15 15 H 13 1.082537( 14) 11 112.732( 28) 10 -193.820( 41) 0 16 16 H 13 1.082540( 15) 11 112.081( 29) 10 42.841( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082481 3 1 0 1.024135 0.000000 -0.351322 4 6 0 -0.789729 1.124974 -0.575999 5 6 0 -0.690851 1.453541 -1.852830 6 1 0 0.134374 1.138192 -2.457022 7 1 0 -1.389875 2.116290 -2.328577 8 1 0 -1.618063 1.488789 0.006207 9 1 0 -1.570455 -0.425494 -3.689064 10 6 0 -1.640735 -0.625539 -2.635772 11 6 0 -0.755866 -1.375665 -2.001450 12 1 0 -2.513724 -0.244381 -2.148474 13 6 0 -0.696340 -1.416075 -0.512892 14 1 0 0.092536 -1.766995 -2.535096 15 1 0 -0.097641 -2.237443 -0.140330 16 1 0 -1.681584 -1.469285 -0.067522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082481 0.000000 3 H 1.082718 1.762000 0.000000 4 C 1.490306 2.154018 2.146193 0.000000 5 C 2.454187 3.347553 2.703421 1.322131 0.000000 6 H 2.711180 3.720433 2.553650 2.095803 1.070276 7 H 3.439871 4.248030 3.770367 2.101051 1.074340 8 H 2.198786 2.448058 3.053773 1.075854 2.077735 9 H 4.031944 5.041331 4.248937 3.564360 2.770602 10 C 3.167113 4.112021 3.565325 2.833932 2.416165 11 C 2.543539 3.460408 2.789942 2.878585 2.833853 12 H 3.315791 4.100927 3.975666 2.705544 2.508628 13 C 1.659282 2.243964 2.234146 2.543548 3.167044 14 H 3.091529 4.027121 2.959564 3.602768 3.383938 15 H 2.243964 2.551656 2.511782 3.460439 4.111924 16 H 2.234073 2.511779 3.091966 2.790006 3.565359 6 7 8 9 10 6 H 0.000000 7 H 1.815630 0.000000 8 H 3.043264 2.428383 0.000000 9 H 2.620970 2.888633 4.161944 0.000000 10 C 2.508727 2.770366 3.383926 1.074422 0.000000 11 C 2.705467 3.564090 3.602662 2.101053 1.322137 12 H 3.003188 2.620733 2.906672 1.815483 1.069977 13 C 3.315722 4.031788 3.091484 3.439971 2.454272 14 H 2.906537 4.161743 4.470403 2.428334 2.077808 15 H 4.100708 5.041159 4.027153 4.248041 3.347627 16 H 3.975720 4.248978 2.959674 3.770599 2.703605 11 12 13 14 15 11 C 0.000000 12 H 2.095587 0.000000 13 C 1.490296 2.711251 0.000000 14 H 1.075967 3.043095 2.198814 0.000000 15 H 2.153994 3.720537 1.082537 2.447937 0.000000 16 H 2.146112 2.554057 1.082540 3.053696 1.761886 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.9342 H2-C1-C4=112.7367 H3-C1-C4=112.0754 C1-C4-C5=121.414 C4-C5-H6=121.9797 C4-C5-H7=122.161 H6-C5-H7=115.6872 C1-C4-H8=117.0074 C5-C4-H8=119.7461 C4-C5-H9=116.6002 H6-C5-H9= 70.781 H7-C5-H9= 85.315 C4-C5-C10= 93.9965 H6-C5-C10= 82.3373 H7-C5-C10= 97.5583 H9-C5-C10= 22.6073 C5-C10-C11= 93.9924 C5-C10-H12= 82.3367 C11-C10-H12=121.9828 C10-C11-C13=121.4213 C10-C11-H14=119.7436 C13-C11-H14=117.0028 C11-C13-H15=112.7319 C11-C13-H16=112.0807 H15-C13-H16=108.9329 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798615 1.227605 0.226101 2 1 0 1.263015 2.114928 -0.184700 3 1 0 0.826302 1.284917 1.306947 4 6 0 1.411040 -0.031708 -0.283879 5 6 0 1.171710 -1.197141 0.292764 6 1 0 0.776754 -1.268157 1.284962 7 1 0 1.433257 -2.129671 -0.172196 8 1 0 1.838980 -0.002203 -1.270520 9 1 0 -1.434756 -2.128841 0.172338 10 6 0 -1.172430 -1.196513 -0.292777 11 6 0 -1.411017 -0.030880 0.283785 12 1 0 -0.777615 -1.267892 -1.284682 13 6 0 -0.797853 1.228090 -0.226122 14 1 0 -1.839016 -0.001074 1.270514 15 1 0 -1.261734 2.115657 0.184883 16 1 0 -0.825578 1.285619 -1.306776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669781 3.9426532 2.4279993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2841630783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.658694293 A.U. after 13 cycles Convg = 0.2020D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005747964 -0.014614119 -0.005706435 2 1 -0.000113894 -0.000672321 -0.000378802 3 1 -0.000495599 -0.000519259 -0.000252407 4 6 -0.001497045 0.000067137 0.000391682 5 6 0.009490841 0.024151830 0.009480859 6 1 -0.000175132 0.000564108 0.000125548 7 1 0.001497957 0.003001892 0.001406989 8 1 0.000516468 0.000381818 0.000476585 9 1 -0.001321375 -0.003253500 -0.000905286 10 6 -0.009436857 -0.024050120 -0.009963308 11 6 0.001420452 0.000097933 -0.000797821 12 1 -0.000154388 -0.000277579 -0.000377827 13 6 0.005981602 0.014454462 0.005916156 14 1 -0.000320606 -0.000711613 0.000198122 15 1 0.000067049 0.000734836 0.000304623 16 1 0.000288494 0.000644494 0.000081323 ------------------------------------------------------------------- Cartesian Forces: Max 0.024151830 RMS 0.006652953 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000379( 1) 3 H 1 -0.000387( 2) 2 0.000233( 16) 4 C 1 0.006113( 3) 3 0.000163( 17) 2 0.001301( 30) 0 5 C 4 -0.000917( 4) 1 -0.017647( 18) 3 -0.000284( 31) 0 6 H 5 -0.000372( 5) 4 0.000484( 19) 1 -0.000705( 32) 0 7 H 5 0.000254( 6) 4 -0.001525( 20) 1 0.006102( 33) 0 8 H 4 -0.000011( 7) 1 -0.000376( 21) 5 0.001409( 34) 0 9 H 5 0.003226( 8) 4 -0.008652( 22) 1 -0.000530( 35) 0 10 C 5 0.010187( 9) 4 -0.068905( 23) 1 -0.046057( 36) 0 11 C 10 -0.000922( 10) 5 -0.072993( 24) 4 0.002838( 37) 0 12 H 10 -0.000145( 11) 5 0.000821( 25) 4 0.000481( 38) 0 13 C 11 0.006119( 12) 10 -0.017123( 26) 5 -0.039955( 39) 0 14 H 11 -0.000092( 13) 10 0.000773( 27) 5 -0.001243( 40) 0 15 H 13 -0.000416( 14) 11 0.000993( 28) 10 0.000903( 41) 0 16 H 13 -0.000261( 15) 11 0.000383( 29) 10 -0.001202( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072992724 RMS 0.018723244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 25 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 143.46742 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04559 0.00008 0.00000 0.00012 0.00012 2.04572 B2 2.04604 -0.00018 0.00000 -0.00029 -0.00029 2.04575 B3 2.81627 -0.00015 0.00000 -0.00022 -0.00022 2.81605 B4 2.49847 0.00012 0.00000 0.00019 0.00019 2.49865 B5 2.02253 0.00009 0.00000 0.00013 0.00013 2.02266 B6 2.03021 -0.00018 0.00000 -0.00027 -0.00027 2.02994 B7 2.03307 -0.00019 0.00000 -0.00028 -0.00028 2.03279 B8 5.23568 0.00009 0.00000 0.00054 0.00054 5.23621 B9 4.56589 0.00027 0.00000 0.00027 0.00027 4.56616 B10 2.49848 0.00015 0.00000 0.00018 0.00018 2.49866 B11 2.02196 0.00045 0.00000 0.00066 0.00066 2.02263 B12 2.81625 -0.00014 0.00000 -0.00021 -0.00021 2.81604 B13 2.03328 -0.00032 0.00000 -0.00048 -0.00048 2.03281 B14 2.04570 0.00002 0.00000 0.00003 0.00003 2.04573 B15 2.04570 0.00002 0.00000 0.00001 0.00001 2.04571 A1 1.90126 0.00002 0.00000 0.00011 0.00011 1.90137 A2 1.95609 0.00005 0.00000 0.00017 0.00017 1.95626 A3 2.11907 0.00001 0.00000 0.00003 0.00003 2.11910 A4 2.12895 -0.00004 0.00000 -0.00010 -0.00010 2.12885 A5 2.13211 -0.00006 0.00000 -0.00009 -0.00009 2.13203 A6 2.04216 0.00000 0.00000 0.00004 0.00004 2.04221 A7 2.03506 -0.00032 0.00000 -0.00019 -0.00019 2.03486 A8 1.64055 0.00031 0.00000 -0.00003 -0.00003 1.64051 A9 1.64048 0.00019 0.00000 -0.00004 -0.00004 1.64044 A10 1.43705 0.00008 0.00000 0.00012 0.00012 1.43716 A11 2.11920 0.00006 0.00000 0.00004 0.00004 2.11924 A12 2.08992 -0.00001 0.00000 -0.00006 -0.00006 2.08986 A13 1.96754 0.00002 0.00000 0.00008 0.00008 1.96762 A14 1.95618 0.00006 0.00000 0.00015 0.00015 1.95632 D1 2.18959 0.00012 0.00000 0.00044 0.00044 2.19003 D2 0.74753 -0.00009 0.00000 -0.00035 -0.00035 0.74718 D3 -0.31244 -0.00006 0.00000 0.00002 0.00002 -0.31242 D4 2.91598 0.00024 0.00000 0.00048 0.00048 2.91646 D5 2.87177 0.00004 0.00000 0.00019 0.00019 2.87197 D6 1.13671 0.00002 0.00000 0.00010 0.00010 1.13681 D7 1.14415 0.00011 0.00000 0.00013 0.00013 1.14427 D8 -0.97417 0.00006 0.00000 0.00006 0.00006 -0.97411 D9 1.15093 0.00004 0.00000 0.00005 0.00005 1.15098 D10 1.14408 0.00014 0.00000 0.00012 0.00012 1.14420 D11 -1.72046 -0.00003 0.00000 -0.00009 -0.00009 -1.72055 D12 -3.38280 0.00007 0.00000 0.00013 0.00013 -3.38267 D13 0.74772 -0.00015 0.00000 -0.00039 -0.00039 0.74733 Item Value Threshold Pt 25 Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in energy=-2.207189D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082546( 1) 3 3 H 1 1.082564( 2) 2 108.940( 16) 4 4 C 1 1.490188( 3) 3 112.085( 17) 2 125.479( 30) 0 5 5 C 4 1.322231( 4) 1 121.416( 18) 3 42.810( 31) 0 6 6 H 5 1.070344( 5) 4 121.974( 19) 1 -17.901( 32) 0 7 7 H 5 1.074199( 6) 4 122.156( 20) 1 167.101( 33) 0 8 8 H 4 1.075705( 7) 1 117.010( 21) 5 164.552( 34) 0 9 9 H 5 2.770886( 8) 4 116.589( 22) 1 65.135( 35) 0 10 10 C 5 2.416307( 9) 4 93.995( 23) 1 65.562( 36) 0 11 11 C 10 1.322235( 10) 5 93.990( 24) 4 -55.813( 37) 0 12 12 H 10 1.070329( 11) 5 82.343( 25) 4 65.946( 38) 0 13 13 C 11 1.490183( 12) 10 121.424( 26) 5 65.558( 39) 0 14 14 H 11 1.075715( 13) 10 119.740( 27) 5 -98.580( 40) 0 15 15 H 13 1.082552( 14) 11 112.736( 28) 10 -193.813( 41) 0 16 16 H 13 1.082545( 15) 11 112.089( 29) 10 42.819( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082546 3 1 0 1.023950 0.000000 -0.351385 4 6 0 -0.790093 1.124457 -0.576202 5 6 0 -0.691295 1.452889 -1.853178 6 1 0 0.134169 1.137704 -2.457250 7 1 0 -1.390279 2.115537 -2.328808 8 1 0 -1.618390 1.488142 0.005861 9 1 0 -1.570507 -0.427225 -3.688924 10 6 0 -1.640627 -0.626735 -2.635785 11 6 0 -0.755488 -1.376502 -2.001210 12 1 0 -2.514092 -0.245701 -2.148470 13 6 0 -0.696067 -1.416710 -0.512755 14 1 0 0.092794 -1.767642 -2.534679 15 1 0 -0.097001 -2.237727 -0.139966 16 1 0 -1.681282 -1.469840 -0.067299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082546 0.000000 3 H 1.082564 1.761997 0.000000 4 C 1.490188 2.154088 2.146089 0.000000 5 C 2.454189 3.347723 2.703394 1.322231 0.000000 6 H 2.711171 3.720555 2.553576 2.095894 1.070344 7 H 3.439727 4.248024 3.770173 2.100973 1.074199 8 H 2.198588 2.448061 3.053548 1.075705 2.077685 9 H 4.032019 5.041423 4.248870 3.564520 2.770886 10 C 3.167304 4.112230 3.565284 2.834072 2.416307 11 C 2.543690 3.460502 2.789818 2.878653 2.833988 12 H 3.316165 4.101279 3.975881 2.705833 2.508982 13 C 1.659667 2.244229 2.234182 2.543698 3.167232 14 H 3.091564 4.027094 2.959457 3.602688 3.383942 15 H 2.244197 2.551738 2.511703 3.460486 4.112047 16 H 2.234204 2.511829 3.091831 2.789907 3.565359 6 7 8 9 10 6 H 0.000000 7 H 1.815653 0.000000 8 H 3.043220 2.428238 0.000000 9 H 2.621440 2.889297 4.162015 0.000000 10 C 2.508988 2.770734 3.384006 1.074162 0.000000 11 C 2.705678 3.564354 3.602655 2.100895 1.322235 12 H 3.003737 2.621244 2.906825 1.815572 1.070329 13 C 3.315929 4.031966 3.091571 3.439735 2.454284 14 H 2.906673 4.161847 4.470194 2.428079 2.077652 15 H 4.100827 5.041280 4.027156 4.247851 3.347713 16 H 3.975804 4.249004 2.959555 3.770343 2.703627 11 12 13 14 15 11 C 0.000000 12 H 2.095968 0.000000 13 C 1.490183 2.711465 0.000000 14 H 1.075715 3.043241 2.198552 0.000000 15 H 2.153960 3.720831 1.082552 2.447785 0.000000 16 H 2.146117 2.554087 1.082545 3.053522 1.762066 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.9405 H2-C1-C4=112.7471 H3-C1-C4=112.0852 C1-C4-C5=121.4157 C4-C5-H6=121.9741 C4-C5-H7=122.1561 H6-C5-H7=115.6957 C1-C4-H8=117.0098 C5-C4-H8=119.7447 C4-C5-H9=116.589 H6-C5-H9= 70.7919 H7-C5-H9= 85.3396 C4-C5-C10= 93.9946 H6-C5-C10= 82.3436 H7-C5-C10= 97.5772 H9-C5-C10= 22.5982 C5-C10-C11= 93.9902 C5-C10-H12= 82.3434 C11-C10-H12=121.9824 C10-C11-C13=121.4237 C10-C11-H14=119.7404 C13-C11-H14=117.0064 C11-C13-H15=112.7364 C11-C13-H16=112.089 H15-C13-H16=108.9478 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798817 1.227573 -0.226100 2 1 0 -1.263047 2.115043 0.184746 3 1 0 -0.826289 1.284878 -1.306797 4 6 0 -1.411055 -0.031663 0.283948 5 6 0 -1.171782 -1.197195 -0.292751 6 1 0 -0.776958 -1.268129 -1.285080 7 1 0 -1.433620 -2.129536 0.172099 8 1 0 -1.838942 -0.002171 1.270449 9 1 0 1.435084 -2.128609 -0.172250 10 6 0 1.172525 -1.196568 0.292709 11 6 0 1.411041 -0.030819 -0.283871 12 1 0 0.777747 -1.268015 1.285004 13 6 0 0.798050 1.228064 0.226129 14 1 0 1.838952 -0.001027 -1.270363 15 1 0 1.261763 2.115685 -0.184990 16 1 0 0.825540 1.285532 1.306797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669330 3.9421436 2.4278112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2781664103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.658695387 A.U. after 13 cycles Convg = 0.2143D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005849124 -0.014740979 -0.005654243 2 1 -0.000116284 -0.000661384 -0.000429190 3 1 -0.000395119 -0.000502541 -0.000278982 4 6 -0.001413665 0.000092711 0.000226541 5 6 0.009587019 0.024048626 0.009616954 6 1 -0.000223126 0.000577432 0.000143873 7 1 0.001425620 0.003046090 0.001345678 8 1 0.000431282 0.000418200 0.000533502 9 1 -0.001303271 -0.003197750 -0.001086742 10 6 -0.009583062 -0.024060063 -0.009606638 11 6 0.001185153 0.000220916 -0.000784935 12 1 0.000068675 -0.000370205 -0.000493039 13 6 0.006016276 0.014547471 0.005981212 14 1 -0.000173288 -0.000777660 0.000108230 15 1 0.000043502 0.000740945 0.000305037 16 1 0.000299411 0.000618192 0.000072742 ------------------------------------------------------------------- Cartesian Forces: Max 0.024060063 RMS 0.006657545 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000429( 1) 3 H 1 -0.000283( 2) 2 0.000238( 16) 4 C 1 0.006169( 3) 3 0.000152( 17) 2 0.001280( 30) 0 5 C 4 -0.001038( 4) 1 -0.017732( 18) 3 -0.000261( 31) 0 6 H 5 -0.000423( 5) 4 0.000505( 19) 1 -0.000691( 32) 0 7 H 5 0.000356( 6) 4 -0.001500( 20) 1 0.006064( 33) 0 8 H 4 0.000098( 7) 1 -0.000374( 21) 5 0.001405( 34) 0 9 H 5 0.003303( 8) 4 -0.007733( 22) 1 -0.000525( 35) 0 10 C 5 0.010088( 9) 4 -0.070102( 23) 1 -0.046170( 36) 0 11 C 10 -0.001043( 10) 5 -0.073307( 24) 4 0.002911( 37) 0 12 H 10 -0.000412( 11) 5 0.000809( 25) 4 0.000470( 38) 0 13 C 11 0.006176( 12) 10 -0.017203( 26) 5 -0.040087( 39) 0 14 H 11 0.000092( 13) 10 0.000775( 27) 5 -0.001239( 40) 0 15 H 13 -0.000433( 14) 11 0.001006( 28) 10 0.000874( 41) 0 16 H 13 -0.000273( 15) 11 0.000377( 29) 10 -0.001151( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.073307369 RMS 0.018865294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 25 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.49864 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 51 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04572 0.00000 -0.00001 0.00001 0.00000 2.04571 B2 2.04575 0.00001 0.00002 -0.00001 0.00001 2.04576 B3 2.81605 0.00001 0.00002 0.00001 0.00003 2.81607 B4 2.49865 -0.00004 -0.00001 -0.00003 -0.00004 2.49861 B5 2.02266 0.00000 -0.00001 0.00001 0.00000 2.02266 B6 2.02994 0.00000 0.00002 -0.00002 0.00000 2.02995 B7 2.03279 0.00000 0.00002 -0.00002 0.00001 2.03279 B8 5.23621 0.00001 -0.00006 0.00002 -0.00004 5.23618 B9 4.56616 -0.00002 -0.00003 0.00000 -0.00003 4.56613 B10 2.49866 -0.00004 -0.00001 -0.00003 -0.00005 2.49862 B11 2.02263 -0.00001 -0.00005 0.00003 -0.00002 2.02261 B12 2.81604 0.00001 0.00002 0.00001 0.00002 2.81606 B13 2.03281 0.00001 0.00004 -0.00003 0.00001 2.03282 B14 2.04573 0.00000 0.00000 0.00000 0.00000 2.04572 B15 2.04571 0.00001 0.00000 0.00001 0.00001 2.04572 A1 1.90137 0.00000 -0.00001 0.00000 -0.00001 1.90136 A2 1.95626 0.00000 -0.00001 -0.00001 -0.00002 1.95623 A3 2.11910 0.00000 0.00000 0.00000 -0.00001 2.11910 A4 2.12885 0.00002 0.00001 0.00002 0.00003 2.12888 A5 2.13203 0.00001 0.00001 0.00001 0.00002 2.13204 A6 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 A7 2.03486 0.00004 0.00002 0.00001 0.00003 2.03489 A8 1.64051 -0.00002 0.00000 0.00000 0.00001 1.64052 A9 1.64044 -0.00001 0.00001 0.00000 0.00001 1.64045 A10 1.43716 -0.00001 -0.00001 0.00000 -0.00001 1.43715 A11 2.11924 -0.00001 0.00000 0.00000 0.00000 2.11924 A12 2.08986 0.00000 0.00000 0.00000 0.00001 2.08987 A13 1.96762 0.00000 -0.00001 0.00000 0.00000 1.96762 A14 1.95632 0.00000 -0.00001 0.00000 -0.00001 1.95631 D1 2.19003 -0.00004 -0.00003 -0.00005 -0.00008 2.18994 D2 0.74718 0.00002 0.00003 0.00003 0.00006 0.74724 D3 -0.31242 0.00000 -0.00001 -0.00001 -0.00002 -0.31244 D4 2.91646 -0.00001 -0.00004 0.00000 -0.00004 2.91643 D5 2.87197 0.00000 -0.00002 -0.00001 -0.00002 2.87194 D6 1.13681 0.00000 -0.00001 0.00000 -0.00001 1.13680 D7 1.14427 0.00000 -0.00001 -0.00001 -0.00002 1.14426 D8 -0.97411 -0.00001 0.00000 0.00000 -0.00001 -0.97412 D9 1.15098 0.00001 0.00000 0.00002 0.00001 1.15099 D10 1.14420 -0.00001 -0.00001 -0.00001 -0.00002 1.14418 D11 -1.72055 0.00000 0.00001 0.00000 0.00001 -1.72054 D12 -3.38267 -0.00002 -0.00001 -0.00003 -0.00003 -3.38270 D13 0.74733 0.00004 0.00003 0.00005 0.00008 0.74741 Item Value Threshold Pt 25 Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in energy=-1.899657D-09 Optimization completed. -- Optimized point # 25 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0825 -DE/DX = -0.0004 ! ! B2 1.0826 -DE/DX = -0.0003 ! ! B3 1.4902 -DE/DX = 0.0062 ! ! B4 1.3222 -DE/DX = -0.001 ! ! B5 1.0703 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.7709 -DE/DX = 0.0033 ! ! B9 2.4163 -DE/DX = 0.0101 ! ! B10 1.3222 -DE/DX = -0.001 ! ! B11 1.0703 -DE/DX = -0.0004 ! ! B12 1.4902 -DE/DX = 0.0062 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0826 -DE/DX = -0.0004 ! ! B15 1.0826 -DE/DX = -0.0003 ! ! A1 108.94 -DE/DX = 0.0002 ! ! A2 112.0839 -DE/DX = 0.0002 ! ! A3 121.4154 -DE/DX = -0.0177 ! ! A4 121.9757 -DE/DX = 0.0005 ! ! A5 122.157 -DE/DX = -0.0015 ! ! A6 117.0092 -DE/DX = -0.0004 ! ! A7 116.5906 -DE/DX = -0.0077 ! ! A8 93.9951 -DE/DX = -0.0701 ! ! A9 93.9907 -DE/DX = -0.0733 ! ! A10 82.3429 -DE/DX = 0.0008 ! ! A11 121.4235 -DE/DX = -0.0172 ! ! A12 119.7408 -DE/DX = 0.0008 ! ! A13 112.7362 -DE/DX = 0.001 ! ! A14 112.0882 -DE/DX = 0.0004 ! ! D1 125.4746 -DE/DX = 0.0013 ! ! D2 42.8137 -DE/DX = -0.0003 ! ! D3 -17.9016 -DE/DX = -0.0007 ! ! D4 167.099 -DE/DX = 0.0061 ! ! D5 164.5502 -DE/DX = 0.0014 ! ! D6 65.134 -DE/DX = -0.0005 ! ! D7 65.5612 -DE/DX = -0.0462 ! ! D8 -55.8131 -DE/DX = 0.0029 ! ! D9 65.9469 -DE/DX = 0.0005 ! ! D10 65.5569 -DE/DX = -0.0401 ! ! D11 -98.5795 -DE/DX = -0.0012 ! ! D12 -193.8146 -DE/DX = 0.0009 ! ! D13 42.8236 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.09540 NET REACTION COORDINATE UP TO THIS POINT = 2.49683 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082709( 1) 3 3 H 1 1.082679( 2) 2 108.825( 16) 4 4 C 1 1.492238( 3) 3 111.930( 17) 2 125.072( 30) 0 5 5 C 4 1.321477( 4) 1 121.498( 18) 3 42.716( 31) 0 6 6 H 5 1.070370( 5) 4 121.983( 19) 1 -17.225( 32) 0 7 7 H 5 1.074171( 6) 4 122.182( 20) 1 167.179( 33) 0 8 8 H 4 1.075688( 7) 1 116.994( 21) 5 164.937( 34) 0 9 9 H 5 2.790883( 8) 4 116.045( 22) 1 65.131( 35) 0 10 10 C 5 2.433263( 9) 4 93.633( 23) 1 65.554( 36) 0 11 11 C 10 1.321469( 10) 5 93.629( 24) 4 -55.812( 37) 0 12 12 H 10 1.070372( 11) 5 81.952( 25) 4 65.994( 38) 0 13 13 C 11 1.492229( 12) 10 121.506( 26) 5 65.550( 39) 0 14 14 H 11 1.075683( 13) 10 119.767( 27) 5 -98.977( 40) 0 15 15 H 13 1.082700( 14) 11 112.582( 28) 10 -194.310( 41) 0 16 16 H 13 1.082704( 15) 11 111.935( 29) 10 42.728( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082709 3 1 0 1.024767 0.000000 -0.349352 4 6 0 -0.784159 1.132919 -0.573029 5 6 0 -0.679273 1.470937 -1.846231 6 1 0 0.142005 1.148977 -2.452478 7 1 0 -1.373134 2.140642 -2.319406 8 1 0 -1.609911 1.499701 0.010674 9 1 0 -1.570392 -0.421433 -3.693897 10 6 0 -1.640643 -0.618591 -2.640215 11 6 0 -0.755567 -1.365185 -2.003411 12 1 0 -2.510146 -0.229525 -2.152068 13 6 0 -0.696599 -1.404208 -0.512859 14 1 0 0.091054 -1.761045 -2.535973 15 1 0 -0.102578 -2.229829 -0.141740 16 1 0 -1.683304 -1.457231 -0.070310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082709 0.000000 3 H 1.082679 1.760950 0.000000 4 C 1.492238 2.154038 2.146101 0.000000 5 C 2.456346 3.347201 2.703341 1.321477 0.000000 6 H 2.712003 3.719927 2.553929 2.095320 1.070370 7 H 3.442019 4.247615 3.770065 2.100531 1.074171 8 H 2.200234 2.447483 3.052908 1.075688 2.077260 9 H 4.035915 5.045761 4.254226 3.574072 2.790883 10 C 3.169400 4.115158 3.568630 2.841586 2.433263 11 C 2.539344 3.458143 2.787334 2.878774 2.841499 12 H 3.314349 4.100890 3.974680 2.707148 2.517381 13 C 1.649264 2.236713 2.227472 2.539350 3.169328 14 H 3.088807 4.025472 2.958785 3.604743 3.393354 15 H 2.236683 2.545964 2.507219 3.458126 4.115037 16 H 2.227549 2.507286 3.087885 2.787484 3.568773 6 7 8 9 10 6 H 0.000000 7 H 1.815697 0.000000 8 H 3.042916 2.428198 0.000000 9 H 2.634315 2.914166 4.173268 0.000000 10 C 2.517415 2.790671 3.393423 1.074268 0.000000 11 C 2.707085 3.573803 3.604722 2.100559 1.321469 12 H 3.004068 2.634101 2.911717 1.815821 1.070372 13 C 3.314232 4.035749 3.088837 3.442145 2.456432 14 H 2.911665 4.172997 4.473383 2.428117 2.077219 15 H 4.100690 5.045549 4.025503 4.247657 3.347254 16 H 3.974770 4.254331 2.958951 3.770412 2.703618 11 12 13 14 15 11 C 0.000000 12 H 2.095321 0.000000 13 C 1.492229 2.712165 0.000000 14 H 1.075683 3.042890 2.200163 0.000000 15 H 2.154025 3.720083 1.082700 2.447367 0.000000 16 H 2.146171 2.554339 1.082704 3.052890 1.760881 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.8247 H2-C1-C4=112.5821 H3-C1-C4=111.9301 C1-C4-C5=121.4978 C4-C5-H6=121.9825 C4-C5-H7=122.1823 H6-C5-H7=115.7003 C1-C4-H8=116.9936 C5-C4-H8=119.7701 C4-C5-H9=116.0446 H6-C5-H9= 70.4923 H7-C5-H9= 85.6909 C4-C5-C10= 93.6333 H6-C5-C10= 81.9541 H7-C5-C10= 97.8418 H9-C5-C10= 22.415 C5-C10-C11= 93.6291 C5-C10-H12= 81.9521 C11-C10-H12=121.9831 C10-C11-C13=121.5062 C10-C11-H14=119.7672 C13-C11-H14=116.9884 C11-C13-H15=112.5822 C11-C13-H16=111.9349 H15-C13-H16=108.8172 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793751 1.227627 -0.224817 2 1 0 -1.260066 2.114666 0.185027 3 1 0 -0.824501 1.284394 -1.305569 4 6 0 -1.410925 -0.031760 0.284901 5 6 0 -1.180261 -1.197135 -0.293887 6 1 0 -0.779449 -1.269045 -1.283771 7 1 0 -1.446462 -2.128830 0.169714 8 1 0 -1.840905 -0.000686 1.270424 9 1 0 1.447852 -2.128085 -0.169861 10 6 0 1.180947 -1.196547 0.293876 11 6 0 1.410909 -0.031000 -0.284828 12 1 0 0.780138 -1.268778 1.283740 13 6 0 0.793046 1.228080 0.224791 14 1 0 1.840906 0.000348 -1.270329 15 1 0 1.258844 2.115337 -0.185144 16 1 0 0.823852 1.285093 1.305554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671931 3.9313489 2.4237912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2214779449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.660092790 A.U. after 10 cycles Convg = 0.3782D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005257763 -0.012773777 -0.005208724 2 1 -0.000091035 -0.000621256 -0.000410443 3 1 -0.000356581 -0.000482224 -0.000308321 4 6 -0.001208461 0.000076692 0.000544932 5 6 0.009334426 0.023216771 0.009287629 6 1 -0.000185196 0.000667745 0.000171780 7 1 0.001433235 0.003076421 0.001395964 8 1 0.000424463 0.000406715 0.000557140 9 1 -0.001314252 -0.003260002 -0.001008004 10 6 -0.009381763 -0.023141853 -0.009456616 11 6 0.001228962 -0.000098238 -0.000537107 12 1 0.000030704 -0.000450888 -0.000558729 13 6 0.005173285 0.012852437 0.005092345 14 1 -0.000147256 -0.000790678 0.000108474 15 1 0.000049114 0.000687643 0.000277077 16 1 0.000268117 0.000634491 0.000052603 ------------------------------------------------------------------- Cartesian Forces: Max 0.023216771 RMS 0.006284939 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000410( 1) 3 H 1 -0.000238( 2) 2 0.000186( 16) 4 C 1 0.005261( 3) 3 0.000100( 17) 2 0.001203( 30) 0 5 C 4 -0.000708( 4) 1 -0.016226( 18) 3 -0.000349( 31) 0 6 H 5 -0.000440( 5) 4 0.000534( 19) 1 -0.000851( 32) 0 7 H 5 0.000377( 6) 4 -0.001548( 20) 1 0.006133( 33) 0 8 H 4 0.000115( 7) 1 -0.000412( 21) 5 0.001405( 34) 0 9 H 5 0.003297( 8) 4 -0.008305( 22) 1 -0.000639( 35) 0 10 C 5 0.011588( 9) 4 -0.060790( 23) 1 -0.041463( 36) 0 11 C 10 -0.000698( 10) 5 -0.064398( 24) 4 0.003178( 37) 0 12 H 10 -0.000444( 11) 5 0.001012( 25) 4 0.000528( 38) 0 13 C 11 0.005262( 12) 10 -0.015680( 26) 5 -0.035594( 39) 0 14 H 11 0.000121( 13) 10 0.000796( 27) 5 -0.001236( 40) 0 15 H 13 -0.000402( 14) 11 0.000920( 28) 10 0.000819( 41) 0 16 H 13 -0.000254( 15) 11 0.000312( 29) 10 -0.001185( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.064398058 RMS 0.016669791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 26 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 144.08060 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 50 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04602 -0.00001 0.00000 -0.00003 -0.00003 2.04600 B2 2.04597 0.00001 0.00000 0.00000 0.00000 2.04597 B3 2.81992 -0.00016 0.00000 -0.00024 -0.00024 2.81968 B4 2.49723 0.00010 0.00000 0.00015 0.00015 2.49738 B5 2.02271 -0.00002 0.00000 -0.00003 -0.00003 2.02268 B6 2.02989 0.00002 0.00000 0.00003 0.00003 2.02992 B7 2.03275 0.00002 0.00000 0.00002 0.00002 2.03278 B8 5.27401 0.00018 0.00000 0.00068 0.00068 5.27469 B9 4.59820 0.00025 0.00000 0.00024 0.00024 4.59844 B10 2.49721 0.00012 0.00000 0.00017 0.00017 2.49738 B11 2.02271 -0.00003 0.00000 -0.00003 -0.00003 2.02268 B12 2.81990 -0.00015 0.00000 -0.00023 -0.00023 2.81967 B13 2.03275 0.00003 0.00000 0.00003 0.00003 2.03278 B14 2.04601 0.00000 0.00000 -0.00001 -0.00001 2.04600 B15 2.04601 -0.00002 0.00000 -0.00004 -0.00004 2.04597 A1 1.89935 0.00002 0.00000 0.00011 0.00011 1.89946 A2 1.95355 0.00004 0.00000 0.00015 0.00015 1.95370 A3 2.12054 0.00003 0.00000 0.00004 0.00004 2.12058 A4 2.12900 -0.00003 0.00000 -0.00007 -0.00007 2.12893 A5 2.13248 -0.00005 0.00000 -0.00008 -0.00008 2.13240 A6 2.04192 -0.00001 0.00000 0.00002 0.00002 2.04194 A7 2.02536 -0.00012 0.00000 -0.00013 -0.00013 2.02523 A8 1.63421 0.00026 0.00000 -0.00003 -0.00003 1.63418 A9 1.63414 0.00023 0.00000 -0.00004 -0.00004 1.63410 A10 1.43033 0.00010 0.00000 0.00015 0.00015 1.43049 A11 2.12068 0.00005 0.00000 0.00004 0.00004 2.12072 A12 2.09033 0.00000 0.00000 -0.00004 -0.00004 2.09029 A13 1.96493 0.00003 0.00000 0.00009 0.00009 1.96503 A14 1.95363 0.00005 0.00000 0.00014 0.00014 1.95377 D1 2.18292 0.00012 0.00000 0.00043 0.00043 2.18335 D2 0.74554 -0.00009 0.00000 -0.00034 -0.00034 0.74519 D3 -0.30063 -0.00007 0.00000 -0.00001 -0.00001 -0.30063 D4 2.91782 0.00023 0.00000 0.00047 0.00047 2.91829 D5 2.87869 0.00004 0.00000 0.00018 0.00018 2.87887 D6 1.13675 0.00002 0.00000 0.00010 0.00010 1.13685 D7 1.14414 0.00015 0.00000 0.00014 0.00014 1.14428 D8 -0.97411 0.00004 0.00000 0.00004 0.00004 -0.97407 D9 1.15181 0.00004 0.00000 0.00006 0.00006 1.15186 D10 1.14407 0.00017 0.00000 0.00013 0.00013 1.14420 D11 -1.72748 -0.00002 0.00000 -0.00006 -0.00006 -1.72754 D12 -3.39136 0.00006 0.00000 0.00012 0.00012 -3.39123 D13 0.74574 -0.00014 0.00000 -0.00038 -0.00038 0.74536 Item Value Threshold Pt 26 Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in energy=-1.779284D-08 Optimization completed. -- Optimized point # 26 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0827 -DE/DX = -0.0004 ! ! B2 1.0827 -DE/DX = -0.0002 ! ! B3 1.4921 -DE/DX = 0.0053 ! ! B4 1.3216 -DE/DX = -0.0007 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.7912 -DE/DX = 0.0033 ! ! B9 2.4334 -DE/DX = 0.0116 ! ! B10 1.3216 -DE/DX = -0.0007 ! ! B11 1.0704 -DE/DX = -0.0004 ! ! B12 1.4921 -DE/DX = 0.0053 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0827 -DE/DX = -0.0004 ! ! B15 1.0827 -DE/DX = -0.0003 ! ! A1 108.8308 -DE/DX = 0.0002 ! ! A2 111.9386 -DE/DX = 0.0001 ! ! A3 121.5002 -DE/DX = -0.0162 ! ! A4 121.9785 -DE/DX = 0.0005 ! ! A5 122.1777 -DE/DX = -0.0015 ! ! A6 116.9946 -DE/DX = -0.0004 ! ! A7 116.0369 -DE/DX = -0.0083 ! ! A8 93.6315 -DE/DX = -0.0608 ! ! A9 93.6271 -DE/DX = -0.0644 ! ! A10 81.9608 -DE/DX = 0.001 ! ! A11 121.5084 -DE/DX = -0.0157 ! ! A12 119.7648 -DE/DX = 0.0008 ! ! A13 112.5876 -DE/DX = 0.0009 ! ! A14 111.9427 -DE/DX = 0.0003 ! ! D1 125.0968 -DE/DX = 0.0012 ! ! D2 42.6964 -DE/DX = -0.0003 ! ! D3 -17.2251 -DE/DX = -0.0009 ! ! D4 167.2054 -DE/DX = 0.0061 ! ! D5 164.9471 -DE/DX = 0.0014 ! ! D6 65.1368 -DE/DX = -0.0006 ! ! D7 65.5622 -DE/DX = -0.0415 ! ! D8 -55.8101 -DE/DX = 0.0032 ! ! D9 65.997 -DE/DX = 0.0005 ! ! D10 65.5579 -DE/DX = -0.0356 ! ! D11 -98.981 -DE/DX = -0.0012 ! ! D12 -194.3033 -DE/DX = 0.0008 ! ! D13 42.706 -DE/DX = -0.0012 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.01448 NET REACTION COORDINATE UP TO THIS POINT = 2.59681 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082786( 1) 3 3 H 1 1.082827( 2) 2 108.735( 16) 4 4 C 1 1.493735( 3) 3 111.813( 17) 2 124.773( 30) 0 5 5 C 4 1.321099( 4) 1 121.590( 18) 3 42.536( 31) 0 6 6 H 5 1.070290( 5) 4 121.972( 19) 1 -16.550( 32) 0 7 7 H 5 1.074246( 6) 4 122.187( 20) 1 167.370( 33) 0 8 8 H 4 1.075750( 7) 1 116.983( 21) 5 165.366( 34) 0 9 9 H 5 2.812322( 8) 4 115.465( 22) 1 65.153( 35) 0 10 10 C 5 2.450741( 9) 4 93.264( 23) 1 65.580( 36) 0 11 11 C 10 1.321128( 10) 5 93.259( 24) 4 -55.802( 37) 0 12 12 H 10 1.070283( 11) 5 81.598( 25) 4 66.054( 38) 0 13 13 C 11 1.493740( 12) 10 121.598( 26) 5 65.576( 39) 0 14 14 H 11 1.075775( 13) 10 119.783( 27) 5 -99.390( 40) 0 15 15 H 13 1.082827( 14) 11 112.450( 28) 10 -194.776( 41) 0 16 16 H 13 1.082735( 15) 11 111.815( 29) 10 42.541( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082786 3 1 0 1.025452 0.000000 -0.347797 4 6 0 -0.779665 1.139132 -0.570740 5 6 0 -0.668998 1.486079 -1.840654 6 1 0 0.148713 1.158352 -2.448490 7 1 0 -1.358026 2.162763 -2.311125 8 1 0 -1.603277 1.508622 0.014394 9 1 0 -1.570387 -0.422942 -3.698689 10 6 0 -1.640207 -0.615478 -2.644610 11 6 0 -0.754064 -1.357420 -2.004572 12 1 0 -2.506443 -0.219581 -2.156342 13 6 0 -0.695986 -1.394467 -0.512421 14 1 0 0.091359 -1.757596 -2.535996 15 1 0 -0.105524 -2.223129 -0.142028 16 1 0 -1.683920 -1.447021 -0.072492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082786 0.000000 3 H 1.082827 1.760148 0.000000 4 C 1.493735 2.153984 2.146107 0.000000 5 C 2.458454 3.347012 2.703371 1.321099 0.000000 6 H 2.712748 3.719383 2.554088 2.094804 1.070290 7 H 3.444282 4.247401 3.770036 2.100301 1.074246 8 H 2.201509 2.447018 3.052432 1.075750 2.077158 9 H 4.040458 5.050495 4.259782 3.584604 2.812322 10 C 3.172232 4.118565 3.572101 2.849584 2.450741 11 C 2.535648 3.455862 2.784631 2.879115 2.849490 12 H 3.313651 4.101515 3.974083 2.709612 2.526883 13 C 1.640582 2.230162 2.221483 2.535652 3.172141 14 H 3.086870 4.024062 2.958021 3.607208 3.403391 15 H 2.230159 2.540395 2.502749 3.455873 4.118380 16 H 2.221421 2.502823 3.083887 2.784621 3.572049 6 7 8 9 10 6 H 0.000000 7 H 1.816032 0.000000 8 H 3.042689 2.428186 0.000000 9 H 2.649301 2.942159 4.185571 0.000000 10 C 2.526890 2.812376 3.403449 1.073791 0.000000 11 C 2.709462 3.584751 3.607157 2.099921 1.321128 12 H 3.005646 2.649224 2.917960 1.815597 1.070283 13 C 3.313423 4.040733 3.086849 3.443943 2.458579 14 H 2.917825 4.185749 4.477103 2.427871 2.077150 15 H 4.101075 5.050722 4.024139 4.246920 3.347045 16 H 3.973900 4.260074 2.958019 3.769739 2.703547 11 12 13 14 15 11 C 0.000000 12 H 2.094886 0.000000 13 C 1.493740 2.713041 0.000000 14 H 1.075775 3.042729 2.201506 0.000000 15 H 2.153862 3.719687 1.082827 2.446746 0.000000 16 H 2.146064 2.554522 1.082735 3.052363 1.760259 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.7351 H2-C1-C4=112.4631 H3-C1-C4=111.8128 C1-C4-C5=121.59 C4-C5-H6=121.9716 C4-C5-H7=122.1871 H6-C5-H7=115.7344 C1-C4-H8=116.9828 C5-C4-H8=119.7878 C4-C5-H9=115.4652 H6-C5-H9= 70.2336 H7-C5-H9= 86.139 C4-C5-C10= 93.2641 H6-C5-C10= 81.5986 H7-C5-C10= 98.1816 H9-C5-C10= 22.2049 C5-C10-C11= 93.2586 C5-C10-H12= 81.5983 C11-C10-H12=121.9778 C10-C11-C13=121.598 C10-C11-H14=119.7825 C13-C11-H14=116.9804 C11-C13-H15=112.4501 C11-C13-H16=111.8148 H15-C13-H16=108.749 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789491 1.227594 0.223510 2 1 0 1.256977 2.114556 -0.185367 3 1 0 0.822597 1.283822 1.304369 4 6 0 1.410861 -0.031563 -0.286065 5 6 0 1.189101 -1.197112 0.294986 6 1 0 0.783063 -1.269867 1.282590 7 1 0 1.461103 -2.127898 -0.167243 8 1 0 1.842967 0.001117 -1.270675 9 1 0 -1.461979 -2.126958 0.167253 10 6 0 -1.189589 -1.196772 -0.294901 11 6 0 -1.410849 -0.031020 0.285999 12 1 0 -0.783575 -1.269956 -1.282475 13 6 0 -0.788996 1.227903 -0.223580 14 1 0 -1.842998 0.001889 1.270608 15 1 0 -1.256187 2.114934 0.185594 16 1 0 -0.822083 1.284181 -1.304344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674227 3.9182409 2.4189760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1379877270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.661430211 A.U. after 13 cycles Convg = 0.1870D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004612072 -0.011246676 -0.004890152 2 1 -0.000067884 -0.000536918 -0.000356872 3 1 -0.000348707 -0.000401125 -0.000297813 4 6 -0.001055691 0.000327250 0.000540318 5 6 0.008914277 0.022358877 0.009354435 6 1 -0.000114676 0.000729669 0.000113399 7 1 0.001472170 0.002986628 0.001428593 8 1 0.000455466 0.000373210 0.000539137 9 1 -0.001268032 -0.003172068 -0.001328503 10 6 -0.008792081 -0.022611278 -0.008723116 11 6 0.000997745 -0.000250726 -0.000664640 12 1 -0.000074564 -0.000465920 -0.000557766 13 6 0.004510392 0.011506599 0.004374011 14 1 -0.000188416 -0.000759668 0.000156363 15 1 -0.000010811 0.000616607 0.000266089 16 1 0.000182883 0.000545539 0.000046517 ------------------------------------------------------------------- Cartesian Forces: Max 0.022611278 RMS 0.005966262 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000357( 1) 3 H 1 -0.000235( 2) 2 0.000139( 16) 4 C 1 0.004549( 3) 3 0.000004( 17) 2 0.001040( 30) 0 5 C 4 -0.000805( 4) 1 -0.015016( 18) 3 -0.000370( 31) 0 6 H 5 -0.000375( 5) 4 0.000648( 19) 1 -0.000963( 32) 0 7 H 5 0.000311( 6) 4 -0.001515( 20) 1 0.006068( 33) 0 8 H 4 0.000073( 7) 1 -0.000438( 21) 5 0.001386( 34) 0 9 H 5 0.003437( 8) 4 -0.006711( 22) 1 -0.000753( 35) 0 10 C 5 0.012803( 9) 4 -0.054411( 23) 1 -0.037042( 36) 0 11 C 10 -0.000839( 10) 5 -0.056391( 24) 4 0.003653( 37) 0 12 H 10 -0.000366( 11) 5 0.001142( 25) 4 0.000568( 38) 0 13 C 11 0.004549( 12) 10 -0.014436( 26) 5 -0.031474( 39) 0 14 H 11 0.000057( 13) 10 0.000814( 27) 5 -0.001214( 40) 0 15 H 13 -0.000387( 14) 11 0.000881( 28) 10 0.000645( 41) 0 16 H 13 -0.000174( 15) 11 0.000231( 29) 10 -0.001023( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.056390507 RMS 0.014852513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 27 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 144.24477 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 49 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04617 0.00003 0.00000 0.00004 0.00004 2.04621 B2 2.04625 -0.00003 0.00000 -0.00006 -0.00006 2.04619 B3 2.82275 -0.00008 0.00000 -0.00009 -0.00009 2.82266 B4 2.49652 -0.00003 0.00000 -0.00005 -0.00005 2.49647 B5 2.02256 0.00008 0.00000 0.00013 0.00013 2.02268 B6 2.03003 -0.00006 0.00000 -0.00009 -0.00009 2.02994 B7 2.03287 -0.00004 0.00000 -0.00007 -0.00007 2.03281 B8 5.31452 0.00032 0.00000 0.00072 0.00072 5.31524 B9 4.63123 0.00021 0.00000 0.00022 0.00022 4.63145 B10 2.49657 -0.00010 0.00000 -0.00009 -0.00009 2.49648 B11 2.02254 0.00008 0.00000 0.00015 0.00015 2.02269 B12 2.82276 -0.00009 0.00000 -0.00010 -0.00010 2.82266 B13 2.03292 -0.00006 0.00000 -0.00010 -0.00010 2.03282 B14 2.04625 -0.00001 0.00000 -0.00002 -0.00002 2.04623 B15 2.04607 0.00005 0.00000 0.00007 0.00007 2.04614 A1 1.89779 0.00001 0.00000 0.00007 0.00007 1.89785 A2 1.95150 0.00000 0.00000 0.00005 0.00005 1.95155 A3 2.12215 0.00004 0.00000 0.00003 0.00003 2.12217 A4 2.12881 0.00003 0.00000 0.00004 0.00004 2.12885 A5 2.13257 0.00000 0.00000 0.00001 0.00001 2.13258 A6 2.04173 -0.00003 0.00000 -0.00003 -0.00003 2.04170 A7 2.01525 0.00028 0.00000 0.00005 0.00005 2.01530 A8 1.62777 0.00012 0.00000 -0.00001 -0.00001 1.62776 A9 1.62767 0.00027 0.00000 0.00001 0.00001 1.62768 A10 1.42416 0.00007 0.00000 0.00008 0.00008 1.42424 A11 2.12229 0.00001 0.00000 0.00002 0.00002 2.12231 A12 2.09060 0.00003 0.00000 0.00003 0.00003 2.09063 A13 1.96262 0.00005 0.00000 0.00010 0.00010 1.96273 A14 1.95154 0.00002 0.00000 0.00006 0.00006 1.95159 D1 2.17770 0.00003 0.00000 0.00017 0.00017 2.17787 D2 0.74239 -0.00004 0.00000 -0.00016 -0.00016 0.74224 D3 -0.28886 -0.00005 0.00000 -0.00002 -0.00002 -0.28887 D4 2.92116 0.00015 0.00000 0.00028 0.00028 2.92144 D5 2.88617 0.00003 0.00000 0.00011 0.00011 2.88628 D6 1.13713 0.00003 0.00000 0.00007 0.00007 1.13720 D7 1.14459 0.00015 0.00000 0.00007 0.00007 1.14466 D8 -0.97394 0.00001 0.00000 0.00001 0.00001 -0.97393 D9 1.15286 0.00007 0.00000 0.00011 0.00011 1.15297 D10 1.14451 0.00017 0.00000 0.00008 0.00008 1.14459 D11 -1.73468 0.00000 0.00000 -0.00002 -0.00002 -1.73470 D12 -3.39948 -0.00001 0.00000 -0.00001 -0.00001 -3.39949 D13 0.74248 -0.00002 0.00000 -0.00012 -0.00012 0.74236 Item Value Threshold Pt 27 Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in energy=-1.098748D-07 Optimization completed. -- Optimized point # 27 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0828 -DE/DX = -0.0004 ! ! B2 1.0828 -DE/DX = -0.0002 ! ! B3 1.4937 -DE/DX = 0.0045 ! ! B4 1.3211 -DE/DX = -0.0008 ! ! B5 1.0704 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8127 -DE/DX = 0.0034 ! ! B9 2.4509 -DE/DX = 0.0128 ! ! B10 1.3211 -DE/DX = -0.0008 ! ! B11 1.0704 -DE/DX = -0.0004 ! ! B12 1.4937 -DE/DX = 0.0045 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0828 -DE/DX = -0.0004 ! ! B15 1.0828 -DE/DX = -0.0002 ! ! A1 108.7388 -DE/DX = 0.0001 ! ! A2 111.8156 -DE/DX = 0.0 ! ! A3 121.5915 -DE/DX = -0.015 ! ! A4 121.9742 -DE/DX = 0.0006 ! ! A5 122.1877 -DE/DX = -0.0015 ! ! A6 116.981 -DE/DX = -0.0004 ! ! A7 115.4681 -DE/DX = -0.0067 ! ! A8 93.2635 -DE/DX = -0.0544 ! ! A9 93.2591 -DE/DX = -0.0564 ! ! A10 81.6031 -DE/DX = 0.0011 ! ! A11 121.5993 -DE/DX = -0.0144 ! ! A12 119.7843 -DE/DX = 0.0008 ! ! A13 112.4559 -DE/DX = 0.0009 ! ! A14 111.8181 -DE/DX = 0.0002 ! ! D1 124.7826 -DE/DX = 0.001 ! ! D2 42.5271 -DE/DX = -0.0004 ! ! D3 -16.5512 -DE/DX = -0.001 ! ! D4 167.3864 -DE/DX = 0.0061 ! ! D5 165.3718 -DE/DX = 0.0014 ! ! D6 65.1567 -DE/DX = -0.0008 ! ! D7 65.5844 -DE/DX = -0.037 ! ! D8 -55.802 -DE/DX = 0.0037 ! ! D9 66.0605 -DE/DX = 0.0006 ! ! D10 65.58 -DE/DX = -0.0315 ! ! D11 -99.3908 -DE/DX = -0.0012 ! ! D12 -194.7767 -DE/DX = 0.0006 ! ! D13 42.5339 -DE/DX = -0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.49115 NET REACTION COORDINATE UP TO THIS POINT = 2.69679 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083044( 1) 3 3 H 1 1.082764( 2) 2 108.649( 16) 4 4 C 1 1.495290( 3) 3 111.690( 17) 2 124.462( 30) 0 5 5 C 4 1.320421( 4) 1 121.684( 18) 3 42.361( 31) 0 6 6 H 5 1.070723( 5) 4 121.982( 19) 1 -15.883( 32) 0 7 7 H 5 1.073961( 6) 4 122.207( 20) 1 167.577( 33) 0 8 8 H 4 1.075563( 7) 1 116.961( 21) 5 165.798( 34) 0 9 9 H 5 2.835110( 8) 4 114.930( 22) 1 65.178( 35) 0 10 10 C 5 2.468388( 9) 4 92.896( 23) 1 65.606( 36) 0 11 11 C 10 1.320325( 10) 5 92.897( 24) 4 -55.797( 37) 0 12 12 H 10 1.070735( 11) 5 81.249( 25) 4 66.140( 38) 0 13 13 C 11 1.495282( 12) 10 121.689( 26) 5 65.604( 39) 0 14 14 H 11 1.075491( 13) 10 119.814( 27) 5 -99.798( 40) 0 15 15 H 13 1.082888( 14) 11 112.334( 28) 10 -195.261( 41) 0 16 16 H 13 1.083085( 15) 11 111.693( 29) 10 42.372( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083044 3 1 0 1.025914 0.000000 -0.346237 4 6 0 -0.775021 1.145581 -0.568225 5 6 0 -0.658638 1.501492 -1.834437 6 1 0 0.155598 1.168191 -2.444665 7 1 0 -1.342229 2.185226 -2.301986 8 1 0 -1.596098 1.517628 0.018503 9 1 0 -1.570888 -0.423301 -3.705485 10 6 0 -1.640200 -0.611895 -2.648727 11 6 0 -0.753418 -1.349339 -2.006035 12 1 0 -2.503607 -0.208776 -2.160366 13 6 0 -0.696070 -1.384869 -0.512275 14 1 0 0.090455 -1.753858 -2.536057 15 1 0 -0.109719 -2.216868 -0.142658 16 1 0 -1.685481 -1.437180 -0.074780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083044 0.000000 3 H 1.082764 1.759359 0.000000 4 C 1.495290 2.153997 2.145926 0.000000 5 C 2.460374 3.346637 2.703134 1.320421 0.000000 6 H 2.713903 3.719357 2.554510 2.094657 1.070723 7 H 3.446148 4.246790 3.769386 2.099647 1.073961 8 H 2.202513 2.446215 3.051421 1.075563 2.076651 9 H 4.046911 5.057360 4.266979 3.596831 2.835110 10 C 3.174969 4.121989 3.575478 2.857577 2.468388 11 C 2.532298 3.454094 2.782385 2.879651 2.857563 12 H 3.313430 4.102603 3.973936 2.712418 2.536762 13 C 1.632422 2.224280 2.216001 2.532299 3.174995 14 H 3.084767 4.022697 2.957433 3.609454 3.413315 15 H 2.224161 2.535525 2.499121 3.453953 4.121848 16 H 2.216286 2.499378 3.080720 2.782639 3.575835 6 7 8 9 10 6 H 0.000000 7 H 1.816095 0.000000 8 H 3.042654 2.427923 0.000000 9 H 2.665196 2.970944 4.199515 0.000000 10 C 2.536777 2.834238 3.413346 1.075689 0.000000 11 C 2.712317 3.595474 3.609482 2.100936 1.320325 12 H 3.008029 2.664602 2.924298 1.817520 1.070735 13 C 3.313244 4.045512 3.084844 3.447681 2.460345 14 H 2.924204 4.198066 4.480274 2.428581 2.076522 15 H 4.102225 5.055711 4.022655 4.248015 3.346445 16 H 3.974152 4.266157 2.957631 3.771352 2.703396 11 12 13 14 15 11 C 0.000000 12 H 2.094723 0.000000 13 C 1.495282 2.714146 0.000000 14 H 1.075491 3.042628 2.202378 0.000000 15 H 2.153864 3.719446 1.082888 2.445977 0.000000 16 H 2.146207 2.554990 1.083085 3.051577 1.759417 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.6491 H2-C1-C4=112.3343 H3-C1-C4=111.6896 C1-C4-C5=121.6837 C4-C5-H6=121.9815 C4-C5-H7=122.207 H6-C5-H7=115.7283 C1-C4-H8=116.961 C5-C4-H8=119.8123 C4-C5-H9=114.9296 H6-C5-H9= 69.9544 H7-C5-H9= 86.5662 C4-C5-C10= 92.8956 H6-C5-C10= 81.2496 H7-C5-C10= 98.5317 H9-C5-C10= 22.0378 C5-C10-C11= 92.8973 C5-C10-H12= 81.2486 C11-C10-H12=121.9956 C10-C11-C13=121.6887 C10-C11-H14=119.8139 C13-C11-H14=116.9547 C11-C13-H15=112.3337 C11-C13-H16=111.6931 H15-C13-H16=108.6423 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786075 1.227133 -0.222390 2 1 0 -1.255350 2.113848 0.185656 3 1 0 -0.821882 1.282621 -1.303139 4 6 0 -1.410875 -0.032120 0.287314 5 6 0 -1.197537 -1.197483 -0.295718 6 1 0 -0.786357 -1.271550 -1.281564 7 1 0 -1.474772 -2.127218 0.164852 8 1 0 -1.844841 0.002252 1.270843 9 1 0 1.477745 -2.126876 -0.165531 10 6 0 1.198917 -1.196019 0.295846 11 6 0 1.410877 -0.030534 -0.287228 12 1 0 0.787808 -1.270760 1.281684 13 6 0 0.784622 1.228077 0.222255 14 1 0 1.844812 0.004302 -1.270676 15 1 0 1.252803 2.115130 -0.185901 16 1 0 0.820460 1.283930 1.303305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681417 3.9041929 2.4139244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0454061060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.662704063 A.U. after 13 cycles Convg = 0.2795D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004176958 -0.009681293 -0.004399453 2 1 -0.000044871 -0.000480694 -0.000431734 3 1 -0.000211708 -0.000370429 -0.000343281 4 6 -0.000772158 0.000324902 0.000844450 5 6 0.008978157 0.021374958 0.008844780 6 1 -0.000304127 0.000867775 0.000318676 7 1 0.001313100 0.003073072 0.001374161 8 1 0.000339775 0.000411933 0.000611903 9 1 -0.001324487 -0.003402413 0.000076845 10 6 -0.008854693 -0.021263069 -0.009811027 11 6 0.001004743 -0.000640528 -0.000323672 12 1 0.000153152 -0.000640590 -0.000746497 13 6 0.003616675 0.010161325 0.003749773 14 1 -0.000024737 -0.000824684 0.000047293 15 1 0.000012132 0.000529422 0.000230838 16 1 0.000296006 0.000560313 -0.000043056 ------------------------------------------------------------------- Cartesian Forces: Max 0.021374958 RMS 0.005659614 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000432( 1) 3 H 1 -0.000091( 2) 2 0.000092( 16) 4 C 1 0.003805( 3) 3 -0.000037( 17) 2 0.000932( 30) 0 5 C 4 -0.000496( 4) 1 -0.013802( 18) 3 -0.000434( 31) 0 6 H 5 -0.000683( 5) 4 0.000628( 19) 1 -0.001064( 32) 0 7 H 5 0.000522( 6) 4 -0.001564( 20) 1 0.005995( 33) 0 8 H 4 0.000217( 7) 1 -0.000436( 21) 5 0.001363( 34) 0 9 H 5 0.002685( 8) 4 -0.013231( 22) 1 -0.000792( 35) 0 10 C 5 0.014160( 9) 4 -0.040343( 23) 1 -0.033023( 36) 0 11 C 10 -0.000389( 10) 5 -0.048774( 24) 4 0.003875( 37) 0 12 H 10 -0.000705( 11) 5 0.001283( 25) 4 0.000607( 38) 0 13 C 11 0.003817( 12) 10 -0.013234( 26) 5 -0.027691( 39) 0 14 H 11 0.000267( 13) 10 0.000782( 27) 5 -0.001200( 40) 0 15 H 13 -0.000321( 14) 11 0.000754( 28) 10 0.000583( 41) 0 16 H 13 -0.000315( 15) 11 0.000157( 29) 10 -0.001039( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.048774133 RMS 0.012637882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 28 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39145 B2 0.00473 0.39257 B3 0.00491 0.00175 0.48047 B4 -0.00064 0.00608 0.09414 0.50952 B5 -0.00014 0.00101 0.00258 0.00462 0.39481 B6 0.00101 -0.00123 -0.00142 0.00714 0.00336 B7 0.00180 -0.00155 0.00465 0.00914 0.00035 B8 0.00020 -0.00167 0.00312 -0.00132 0.00415 B9 0.00102 0.00325 -0.01012 0.03293 -0.00514 B10 -0.00310 0.00661 0.02691 -0.08624 -0.00017 B11 -0.00271 0.00371 0.00670 -0.00946 -0.00094 B12 -0.00066 -0.00253 -0.07149 0.02693 0.00212 B13 0.00138 -0.00198 -0.00327 0.00542 0.00132 B14 -0.00021 0.00166 -0.00142 -0.00135 0.00012 B15 0.00165 -0.00109 -0.00098 0.00366 -0.00112 A1 0.00313 0.02017 -0.02928 -0.02172 -0.00049 A2 -0.01752 0.01918 0.01323 -0.01384 0.00220 A3 0.00750 0.00326 0.13820 0.07953 -0.01103 A4 -0.00001 0.00100 -0.00621 0.04472 0.00244 A5 0.00189 -0.00034 0.00720 0.04115 -0.01801 A6 -0.00165 0.00490 0.04010 -0.03784 -0.00432 A7 0.00688 0.00152 -0.03628 0.01219 -0.02934 A8 -0.01401 0.03530 0.22481 -0.05235 0.01277 A9 -0.00931 0.03659 0.13884 -0.20475 -0.02009 A10 0.00016 0.00020 0.01567 -0.01964 -0.00057 A11 -0.00143 0.00844 -0.01054 -0.08674 -0.00319 A12 0.00016 0.00016 0.00100 -0.00040 0.00026 A13 -0.00028 -0.00055 0.01177 0.00028 0.00045 A14 -0.00010 0.00016 0.00312 -0.00319 0.00035 D1 0.00732 0.00124 0.02314 -0.03566 -0.00182 D2 -0.00223 -0.00329 -0.01143 -0.02836 -0.00258 D3 -0.00003 0.00159 -0.01554 0.02603 0.01178 D4 0.00010 0.00078 0.01126 -0.01580 -0.00888 D5 -0.00031 0.00034 -0.00237 0.01002 0.00192 D6 0.00061 0.00028 0.00316 -0.00541 -0.00244 D7 -0.00504 0.01326 0.14649 -0.04115 -0.01185 D8 -0.00236 -0.00190 0.04177 -0.03825 -0.00475 D9 0.00058 -0.00111 -0.00006 -0.00132 0.00105 D10 -0.00550 0.01804 0.08818 -0.13797 -0.01032 D11 0.00002 -0.00081 0.00100 0.00020 -0.00108 D12 -0.00100 0.00115 0.03653 0.00346 -0.00040 D13 0.00108 -0.00210 -0.01279 0.00248 0.00087 B6 B7 B8 B9 B10 B6 0.39269 B7 0.00070 0.38784 B8 -0.00246 -0.00465 0.14382 B9 0.00706 0.00769 -0.04952 0.18449 B10 0.00307 0.00289 -0.00774 0.04254 0.51120 B11 0.00107 0.00134 0.00630 -0.01165 -0.00503 B12 -0.00267 -0.00223 0.00275 -0.00994 0.09372 B13 -0.00072 -0.00144 -0.00600 0.01147 0.01215 B14 0.00045 0.00018 -0.00099 0.00263 0.00071 B15 0.00044 0.00148 0.00626 -0.00590 0.00357 A1 -0.00262 0.00028 -0.00294 -0.00230 -0.00069 A2 -0.00312 0.00566 -0.00267 -0.00514 -0.00270 A3 0.01576 -0.01539 0.00809 0.04502 -0.08568 A4 -0.01954 0.00392 -0.00296 -0.00468 0.00286 A5 0.00200 -0.00249 -0.00190 -0.00422 -0.00066 A6 0.00125 0.00115 0.00044 -0.00110 -0.00011 A7 0.03346 0.03437 0.78984 -0.06973 0.05395 A8 -0.00032 0.00039 -0.75268 0.39304 -0.24244 A9 0.03577 0.03411 0.04018 0.34343 -0.08708 A10 0.00047 0.00150 0.00136 0.03474 -0.04178 A11 0.00808 0.00782 0.00423 0.05281 0.11682 A12 0.00013 0.00035 -0.00084 0.00058 0.03922 A13 -0.00085 -0.00081 -0.00198 -0.00380 -0.00449 A14 -0.00070 -0.00110 -0.00207 -0.00593 -0.00549 D1 0.00284 0.00087 0.00058 -0.01486 0.00366 D2 -0.00083 -0.00137 -0.00097 0.01864 0.00565 D3 0.01098 0.00123 0.00478 -0.03844 0.01706 D4 -0.00876 -0.00127 -0.00436 0.01864 -0.00743 D5 -0.00089 0.00612 -0.00029 -0.00154 -0.00046 D6 0.00121 0.00310 -0.02972 0.01312 0.05754 D7 0.01447 0.01535 0.04526 0.14586 -0.20502 D8 -0.00066 0.00028 -0.00211 -0.00050 -0.03996 D9 -0.00135 -0.00101 -0.00242 -0.00484 0.03509 D10 0.01606 0.01797 0.02605 0.12495 -0.03792 D11 0.00017 0.00023 0.00832 -0.00774 0.00159 D12 0.00098 0.00069 0.00010 -0.01396 -0.03783 D13 -0.00245 -0.00153 -0.00253 0.03348 0.00953 B11 B12 B13 B14 B15 B11 0.39304 B12 0.00857 0.48007 B13 0.00155 0.00229 0.38657 B14 -0.00156 0.00423 0.00175 0.39218 B15 0.00047 0.00329 0.00102 0.00392 0.39230 A1 0.00301 0.01453 -0.00270 0.00027 0.00053 A2 0.00259 0.00541 -0.00252 0.00012 0.00107 A3 -0.02113 -0.01233 0.01388 0.00068 0.00191 A4 0.00379 -0.00356 -0.00251 0.00018 0.00025 A5 0.00108 -0.00086 -0.00076 -0.00007 0.00038 A6 0.00011 -0.00116 -0.00012 -0.00032 0.00050 A7 -0.05727 -0.03741 0.05644 0.01004 -0.02030 A8 -0.03569 0.16248 0.00255 -0.00948 0.02467 A9 -0.09294 0.20068 0.05729 0.00246 0.00446 A10 -0.01465 0.01812 -0.00160 0.00015 -0.00211 A11 -0.02383 0.10047 -0.00986 0.01165 -0.00860 A12 0.00393 -0.03855 0.00184 0.00134 -0.00442 A13 0.00172 0.04071 -0.00338 0.00246 -0.01744 A14 0.00370 0.04513 0.00395 -0.01825 0.00266 D1 -0.00464 0.03736 0.00264 -0.00079 0.00022 D2 0.00219 0.02350 -0.00104 -0.00021 -0.00001 D3 -0.00085 -0.01419 -0.00010 -0.00013 -0.00042 D4 0.00204 0.00983 -0.00129 0.00036 0.00071 D5 0.00116 -0.00067 -0.00016 0.00004 0.00093 D6 -0.04192 0.01856 0.00008 0.00340 -0.00135 D7 -0.00408 0.07431 0.03165 -0.00478 0.00279 D8 -0.01811 0.05178 -0.00777 -0.00100 -0.00195 D9 0.00068 -0.00148 0.00286 -0.00042 0.00173 D10 -0.04308 0.15516 0.03557 -0.00035 0.00142 D11 -0.00086 -0.00976 -0.00586 0.00081 -0.00200 D12 -0.00464 0.00475 0.00212 0.00765 0.00968 D13 0.00499 -0.01576 -0.00490 -0.01030 -0.01174 A1 A2 A3 A4 A5 A1 0.25925 A2 0.11707 0.28544 A3 -0.05872 -0.02192 0.65043 A4 -0.00149 0.00026 -0.02005 0.26430 A5 -0.00554 -0.00510 0.03475 0.09137 0.26282 A6 0.00455 0.02307 0.13905 -0.02207 0.00606 A7 -0.00486 -0.01024 0.07126 -0.00330 0.00292 A8 -0.05348 -0.03348 0.15844 0.03362 0.01402 A9 -0.03065 -0.05092 -0.04614 0.02127 -0.00166 A10 -0.00180 -0.00255 -0.00894 -0.00322 0.00272 A11 -0.00276 0.00845 -0.00826 0.00055 -0.00275 A12 -0.00002 0.00063 0.00307 -0.00092 0.00060 A13 -0.00228 -0.00292 -0.00825 -0.00008 0.00014 A14 0.00028 0.00061 0.00529 -0.00005 -0.00014 D1 -0.02539 -0.05852 -0.09668 -0.00156 0.00142 D2 0.03616 -0.03147 -0.11321 -0.00231 -0.00094 D3 0.00196 0.00232 0.00237 -0.01397 -0.05149 D4 -0.00396 -0.00107 -0.00913 0.05033 0.01892 D5 0.00481 -0.01077 -0.03117 -0.00457 0.00413 D6 0.00025 -0.00041 -0.00699 -0.00091 0.00391 D7 -0.01621 -0.05906 -0.01971 -0.00904 0.02171 D8 0.01538 -0.04294 -0.24209 0.00313 0.00145 D9 -0.00019 -0.00026 -0.00067 -0.00041 0.00012 D10 -0.00892 -0.04317 -0.19071 0.00473 0.00016 D11 0.00017 0.00111 0.00242 0.00095 0.00021 D12 -0.00263 -0.00028 -0.01398 0.00043 0.00018 D13 0.00218 -0.00268 -0.02219 -0.00073 0.00026 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00250 7.13228 A8 0.00399 -6.75278 7.39339 A9 -0.00186 0.30564 0.15496 0.94060 A10 -0.00117 -0.02280 -0.01406 0.00253 0.19526 A11 -0.00382 0.12152 -0.16147 0.20844 -0.00721 A12 0.00034 0.00005 0.00048 -0.00736 -0.00644 A13 0.00070 0.00772 -0.03198 -0.05650 -0.00050 A14 -0.00076 -0.00848 -0.03688 -0.03787 -0.00196 D1 -0.00062 0.01366 -0.19096 -0.08472 -0.00260 D2 0.00105 -0.00553 -0.03898 0.07924 0.00084 D3 -0.00879 -0.01137 0.09770 0.03134 -0.00725 D4 -0.00456 0.00051 -0.07405 -0.01430 -0.00695 D5 -0.02715 -0.00074 -0.00143 -0.00169 0.00013 D6 -0.00060 -0.11645 0.11777 -0.09302 0.06636 D7 0.00196 0.33540 -0.05041 0.28231 -0.06976 D8 0.00463 0.14828 -0.18993 -0.04213 0.04835 D9 0.00019 -0.11590 0.13169 -0.03009 -0.00482 D10 0.00162 0.17474 0.04542 0.28769 -0.03132 D11 -0.00030 -0.02139 0.02262 -0.00307 -0.02616 D12 0.00058 0.00702 -0.08730 -0.17261 -0.00149 D13 0.00105 -0.01629 0.17477 0.13033 0.00681 A11 A12 A13 A14 D1 A11 0.65223 A12 0.14174 0.29830 A13 -0.00266 0.00591 0.26198 A14 -0.01593 -0.02231 0.09043 0.26332 D1 -0.01707 -0.00083 -0.00005 0.00004 0.15284 D2 -0.03769 -0.00171 0.00196 -0.00172 0.10834 D3 0.00776 -0.00076 0.00131 0.00239 0.00167 D4 -0.00332 -0.00078 -0.00188 -0.00210 -0.00187 D5 -0.00166 0.00031 -0.00010 -0.00079 0.01698 D6 0.04392 -0.00779 0.01083 0.00243 -0.00015 D7 -0.23894 0.00640 -0.01443 -0.04224 -0.03598 D8 -0.21763 -0.02831 0.02848 -0.04094 0.05907 D9 -0.00179 0.01781 0.00016 0.00107 0.00023 D10 -0.06148 -0.03131 -0.00165 -0.05645 -0.02010 D11 0.03136 0.02716 -0.00400 0.00464 -0.00026 D12 -0.10395 0.00463 -0.02021 -0.05181 -0.00413 D13 -0.00329 0.00864 0.05243 0.01504 0.00634 D2 D3 D4 D5 D6 D2 0.22491 D3 -0.00435 0.15170 D4 -0.00140 -0.03156 0.13621 D5 0.03696 -0.01956 -0.01554 0.09907 D6 0.00126 0.00038 -0.00219 0.00015 0.88584 D7 0.16814 -0.07388 -0.07339 -0.00476 -0.89211 D8 0.18366 -0.00907 0.00524 -0.00273 0.25396 D9 -0.00004 0.00062 -0.00315 -0.00101 0.22437 D10 0.09630 0.01652 -0.01049 -0.00244 0.00626 D11 0.00009 -0.00051 -0.00002 -0.00177 0.00248 D12 0.00151 0.00248 -0.00168 -0.00006 -0.00458 D13 0.01282 -0.00297 0.00174 -0.00050 0.00181 D7 D8 D9 D10 D11 D7 1.58440 D8 0.17168 0.94074 D9 -0.22184 -0.14018 0.26465 D10 0.27722 0.42127 0.00553 0.63013 D11 0.00119 -0.00016 0.00328 -0.05851 0.09907 D12 -0.01716 0.05446 -0.00217 -0.02266 -0.01561 D13 0.11650 0.12790 0.00109 0.22104 -0.01939 D12 D13 D12 0.13755 D13 -0.03307 0.15339 ANGLE THETA= 147.95357 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04666 -0.00011 0.00000 -0.00017 -0.00017 2.04649 B2 2.04613 0.00012 0.00000 0.00016 0.00016 2.04629 B3 2.82569 -0.00012 0.00000 -0.00023 -0.00023 2.82545 B4 2.49523 0.00006 0.00000 0.00018 0.00018 2.49541 B5 2.02337 -0.00032 0.00000 -0.00051 -0.00051 2.02286 B6 2.02949 0.00022 0.00000 0.00035 0.00035 2.02984 B7 2.03252 0.00014 0.00000 0.00023 0.00023 2.03275 B8 5.35758 -0.00055 0.00000 -0.00043 -0.00043 5.35716 B9 4.66458 0.00026 0.00000 0.00018 0.00018 4.66476 B10 2.49505 0.00031 0.00000 0.00036 0.00036 2.49541 B11 2.02340 -0.00031 0.00000 -0.00053 -0.00053 2.02287 B12 2.82567 -0.00008 0.00000 -0.00023 -0.00023 2.82545 B13 2.03238 0.00020 0.00000 0.00034 0.00034 2.03273 B14 2.04636 0.00004 0.00000 0.00006 0.00006 2.04642 B15 2.04673 -0.00018 0.00000 -0.00030 -0.00030 2.04643 A1 1.89628 0.00002 0.00000 0.00009 0.00009 1.89637 A2 1.94935 0.00003 0.00000 0.00012 0.00012 1.94947 A3 2.12378 -0.00006 0.00000 0.00002 0.00002 2.12380 A4 2.12898 -0.00002 0.00000 -0.00007 -0.00007 2.12891 A5 2.13291 -0.00006 0.00000 -0.00012 -0.00012 2.13279 A6 2.04135 0.00000 0.00000 0.00004 0.00004 2.04139 A7 2.00590 -0.00117 0.00000 -0.00045 -0.00045 2.00545 A8 1.62133 0.00066 0.00000 0.00003 0.00003 1.62137 A9 1.62136 0.00009 0.00000 -0.00006 -0.00006 1.62130 A10 1.41806 0.00007 0.00000 0.00014 0.00014 1.41819 A11 2.12387 0.00010 0.00000 0.00006 0.00006 2.12393 A12 2.09115 -0.00006 0.00000 -0.00013 -0.00013 2.09101 A13 1.96059 -0.00001 0.00000 0.00003 0.00003 1.96062 A14 1.94941 0.00004 0.00000 0.00013 0.00013 1.94954 D1 2.17227 0.00008 0.00000 0.00034 0.00034 2.17261 D2 0.73934 -0.00005 0.00000 -0.00028 -0.00028 0.73906 D3 -0.27722 -0.00006 0.00000 -0.00004 -0.00004 -0.27725 D4 2.92477 0.00014 0.00000 0.00032 0.00032 2.92510 D5 2.89371 0.00000 0.00000 0.00011 0.00011 2.89382 D6 1.13756 0.00002 0.00000 0.00009 0.00009 1.13765 D7 1.14504 0.00007 0.00000 0.00014 0.00014 1.14517 D8 -0.97385 0.00013 0.00000 0.00008 0.00008 -0.97377 D9 1.15436 -0.00004 0.00000 -0.00007 -0.00007 1.15429 D10 1.14501 0.00005 0.00000 0.00008 0.00008 1.14509 D11 -1.74180 -0.00003 0.00000 -0.00004 -0.00004 -1.74184 D12 -3.40794 0.00007 0.00000 0.00015 0.00015 -3.40778 D13 0.73953 -0.00010 0.00000 -0.00031 -0.00031 0.73922 Item Value Threshold Pt 28 Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in energy=-1.157153D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082956( 1) 3 3 H 1 1.082851( 2) 2 108.654( 16) 4 4 C 1 1.495166( 3) 3 111.697( 17) 2 124.482( 30) 0 5 5 C 4 1.320517( 4) 1 121.685( 18) 3 42.345( 31) 0 6 6 H 5 1.070451( 5) 4 121.977( 19) 1 -15.885( 32) 0 7 7 H 5 1.074144( 6) 4 122.200( 20) 1 167.596( 33) 0 8 8 H 4 1.075688( 7) 1 116.963( 21) 5 165.804( 34) 0 9 9 H 5 2.834885( 8) 4 114.904( 22) 1 65.183( 35) 0 10 10 C 5 2.468483( 9) 4 92.897( 23) 1 65.614( 36) 0 11 11 C 10 1.320515( 10) 5 92.894( 24) 4 -55.793( 37) 0 12 12 H 10 1.070457( 11) 5 81.257( 25) 4 66.136( 38) 0 13 13 C 11 1.495162( 12) 10 121.692( 26) 5 65.609( 39) 0 14 14 H 11 1.075672( 13) 10 119.806( 27) 5 -99.800( 40) 0 15 15 H 13 1.082918( 14) 11 112.335( 28) 10 -195.252( 41) 0 16 16 H 13 1.082925( 15) 11 111.700( 29) 10 42.354( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082956 3 1 0 1.025964 0.000000 -0.346357 4 6 0 -0.775282 1.145162 -0.568386 5 6 0 -0.658950 1.500964 -1.834734 6 1 0 0.155255 1.167906 -2.444659 7 1 0 -1.342747 2.184773 -2.302294 8 1 0 -1.596545 1.517179 0.018329 9 1 0 -1.570978 -0.424904 -3.704442 10 6 0 -1.640150 -0.612761 -2.648873 11 6 0 -0.753145 -1.350025 -2.005891 12 1 0 -2.503473 -0.210015 -2.160665 13 6 0 -0.695919 -1.385440 -0.512244 14 1 0 0.090933 -1.754493 -2.535992 15 1 0 -0.109258 -2.217196 -0.142484 16 1 0 -1.685166 -1.437647 -0.074760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082956 0.000000 3 H 1.082851 1.759414 0.000000 4 C 1.495166 2.153924 2.145968 0.000000 5 C 2.460357 3.346643 2.703164 1.320517 0.000000 6 H 2.713755 3.719163 2.554409 2.094472 1.070451 7 H 3.446267 4.246895 3.769577 2.099820 1.074144 8 H 2.202526 2.446266 3.051619 1.075688 2.076822 9 H 4.046159 5.056450 4.266308 3.596260 2.834885 10 C 3.175231 4.122149 3.575642 2.857747 2.468483 11 C 2.532468 3.454094 2.782418 2.879734 2.857675 12 H 3.313602 4.102750 3.974009 2.712656 2.536917 13 C 1.632832 2.224502 2.216268 2.532468 3.175165 14 H 3.085088 4.022847 2.957538 3.609682 3.413516 15 H 2.224454 2.535665 2.499250 3.454045 4.121963 16 H 2.216348 2.499383 3.080717 2.782527 3.575760 6 7 8 9 10 6 H 0.000000 7 H 1.816121 0.000000 8 H 3.042549 2.428042 0.000000 9 H 2.665329 2.971283 4.198971 0.000000 10 C 2.536919 2.834566 3.413577 1.074384 0.000000 11 C 2.712505 3.595870 3.609660 2.099946 1.320515 12 H 3.008015 2.665024 2.924676 1.816307 1.070457 13 C 3.313351 4.045873 3.085098 3.446518 2.460444 14 H 2.924533 4.198556 4.480622 2.427969 2.076762 15 H 4.102303 5.056046 4.022864 4.246938 3.346614 16 H 3.973974 4.266273 2.957619 3.770050 2.703427 11 12 13 14 15 11 C 0.000000 12 H 2.094571 0.000000 13 C 1.495162 2.714069 0.000000 14 H 1.075672 3.042570 2.202474 0.000000 15 H 2.153801 3.719422 1.082918 2.446028 0.000000 16 H 2.146067 2.554938 1.082925 3.051652 1.759480 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.6543 H2-C1-C4=112.3429 H3-C1-C4=111.6966 C1-C4-C5=121.6846 C4-C5-H6=121.9773 C4-C5-H7=122.2001 H6-C5-H7=115.7383 C1-C4-H8=116.9633 C5-C4-H8=119.8105 C4-C5-H9=114.9037 H6-C5-H9= 69.9732 H7-C5-H9= 86.5939 C4-C5-C10= 92.8974 H6-C5-C10= 81.2568 H7-C5-C10= 98.5408 H9-C5-C10= 22.0102 C5-C10-C11= 92.8939 C5-C10-H12= 81.2566 C11-C10-H12=121.9868 C10-C11-C13=121.6923 C10-C11-H14=119.8062 C13-C11-H14=116.9601 C11-C13-H15=112.3355 C11-C13-H16=111.7003 H15-C13-H16=108.6575 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786011 1.227289 -0.222345 2 1 0 -1.254915 2.114092 0.185704 3 1 0 -0.821637 1.282816 -1.303185 4 6 0 -1.410914 -0.031769 0.287349 5 6 0 -1.197845 -1.197243 -0.295777 6 1 0 -0.786931 -1.271266 -1.281443 7 1 0 -1.475549 -2.127017 0.164859 8 1 0 -1.844904 0.002633 1.271002 9 1 0 1.477356 -2.126111 -0.165101 10 6 0 1.198713 -1.196453 0.295762 11 6 0 1.410907 -0.030775 -0.287272 12 1 0 0.787848 -1.271038 1.281412 13 6 0 0.785102 1.227866 0.222336 14 1 0 1.844914 0.003951 -1.270890 15 1 0 1.253370 2.114864 -0.185915 16 1 0 0.820731 1.283595 1.303240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681600 3.9036915 2.4137458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0420580683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.662706424 A.U. after 9 cycles Convg = 0.2567D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004134775 -0.009813743 -0.004502311 2 1 -0.000045483 -0.000477905 -0.000375654 3 1 -0.000271857 -0.000361558 -0.000318376 4 6 -0.000849151 0.000420450 0.000780935 5 6 0.008725902 0.021490238 0.009019044 6 1 -0.000159133 0.000804559 0.000188117 7 1 0.001397422 0.002973064 0.001421256 8 1 0.000409350 0.000379124 0.000561221 9 1 -0.001256652 -0.003212184 -0.000866533 10 6 -0.008592422 -0.021648547 -0.008875470 11 6 0.000945683 -0.000564980 -0.000515269 12 1 -0.000013155 -0.000550774 -0.000634675 13 6 0.003781184 0.010257336 0.003768058 14 1 -0.000124612 -0.000777366 0.000117159 15 1 -0.000013511 0.000548639 0.000233795 16 1 0.000201210 0.000533646 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.021648547 RMS 0.005665030 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000376( 1) 3 H 1 -0.000156( 2) 2 0.000093( 16) 4 C 1 0.003875( 3) 3 -0.000045( 17) 2 0.000927( 30) 0 5 C 4 -0.000610( 4) 1 -0.013883( 18) 3 -0.000420( 31) 0 6 H 5 -0.000479( 5) 4 0.000658( 19) 1 -0.001048( 32) 0 7 H 5 0.000384( 6) 4 -0.001544( 20) 1 0.005971( 33) 0 8 H 4 0.000125( 7) 1 -0.000437( 21) 5 0.001361( 34) 0 9 H 5 0.003158( 8) 4 -0.008712( 22) 1 -0.000851( 35) 0 10 C 5 0.013914( 9) 4 -0.045254( 23) 1 -0.033161( 36) 0 11 C 10 -0.000610( 10) 5 -0.049219( 24) 4 0.003928( 37) 0 12 H 10 -0.000486( 11) 5 0.001253( 25) 4 0.000587( 38) 0 13 C 11 0.003880( 12) 10 -0.013313( 26) 5 -0.027898( 39) 0 14 H 11 0.000137( 13) 10 0.000795( 27) 5 -0.001199( 40) 0 15 H 13 -0.000349( 14) 11 0.000780( 28) 10 0.000564( 41) 0 16 H 13 -0.000210( 15) 11 0.000157( 29) 10 -0.000998( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.049218634 RMS 0.012996688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 28 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39046 B2 0.00571 0.39161 B3 0.00612 0.00035 0.48212 B4 -0.00267 0.00843 0.09147 0.51382 B5 -0.00204 0.00275 0.00706 -0.00284 0.39264 B6 0.00215 -0.00226 -0.00445 0.01218 0.00443 B7 0.00255 -0.00222 0.00262 0.01250 0.00101 B8 -0.00474 0.00294 0.01345 -0.01853 -0.00240 B9 0.00080 0.00387 -0.01565 0.04203 -0.00961 B10 -0.00472 0.00870 0.02187 -0.07802 -0.00818 B11 -0.00462 0.00544 0.01151 -0.01746 -0.00291 B12 0.00091 -0.00432 -0.06999 0.02452 0.00752 B13 0.00248 -0.00296 -0.00614 0.01019 0.00238 B14 -0.00013 0.00161 -0.00203 -0.00034 -0.00005 B15 0.00051 -0.00001 0.00130 -0.00015 -0.00271 A1 0.00367 0.01959 -0.02922 -0.02179 0.00104 A2 -0.01703 0.01866 0.01308 -0.01356 0.00345 A3 0.00355 0.00763 0.13615 0.08274 -0.02339 A4 0.00016 0.00077 -0.00554 0.04361 0.00340 A5 0.00188 -0.00036 0.00765 0.04040 -0.01772 A6 -0.00159 0.00484 0.04008 -0.03781 -0.00419 A7 -0.01524 0.01849 0.06380 -0.15358 -0.02124 A8 -0.00778 0.03603 0.11508 0.12866 -0.04611 A9 -0.02528 0.05446 0.12801 -0.18759 -0.07190 A10 0.00015 0.00026 0.01501 -0.01855 -0.00106 A11 -0.00534 0.01277 -0.01254 -0.08360 -0.01543 A12 -0.00019 0.00052 0.00126 -0.00084 -0.00055 A13 -0.00018 -0.00069 0.01238 -0.00071 0.00114 A14 -0.00012 0.00018 0.00312 -0.00319 0.00030 D1 0.00667 0.00194 0.02298 -0.03543 -0.00373 D2 -0.00168 -0.00390 -0.01108 -0.02892 -0.00082 D3 0.00017 0.00135 -0.01518 0.02545 0.01260 D4 0.00015 0.00077 0.01072 -0.01491 -0.00913 D5 -0.00036 0.00039 -0.00242 0.01010 0.00177 D6 0.00223 -0.00137 0.00191 -0.00329 0.00119 D7 -0.01478 0.02396 0.14285 -0.03557 -0.04140 D8 -0.00174 -0.00265 0.04299 -0.04024 -0.00218 D9 0.00097 -0.00150 -0.00046 -0.00063 0.00186 D10 -0.01318 0.02663 0.08312 -0.12996 -0.03515 D11 -0.00002 -0.00077 0.00103 0.00015 -0.00116 D12 -0.00149 0.00170 0.03608 0.00418 -0.00206 D13 0.00224 -0.00341 -0.01181 0.00090 0.00479 B6 B7 B8 B9 B10 B6 0.39222 B7 0.00042 0.38767 B8 0.00101 -0.00244 0.12495 B9 0.01038 0.00994 -0.05866 0.19527 B10 0.00865 0.00664 -0.02558 0.05526 0.52435 B11 0.00199 0.00190 0.00013 -0.01670 -0.01377 B12 -0.00629 -0.00464 0.01534 -0.01595 0.08862 B13 -0.00119 -0.00173 -0.00261 0.01457 0.01742 B14 0.00061 0.00029 -0.00123 0.00359 0.00199 B15 0.00130 0.00203 0.00173 -0.00782 -0.00033 A1 -0.00361 -0.00037 0.00072 -0.00350 -0.00140 A2 -0.00391 0.00513 0.00039 -0.00585 -0.00289 A3 0.02392 -0.00996 -0.02111 0.05689 -0.07673 A4 -0.02022 0.00346 -0.00085 -0.00631 0.00114 A5 0.00178 -0.00264 -0.00133 -0.00504 -0.00167 A6 0.00116 0.00109 0.00078 -0.00117 -0.00013 A7 0.02065 0.02497 0.77978 -0.21114 -0.14739 A8 0.04617 0.03222 -0.86232 0.58496 -0.00186 A9 0.07020 0.05706 -0.08165 0.39628 -0.04512 A10 0.00084 0.00175 0.00036 0.03600 -0.04027 A11 0.01617 0.01321 -0.02471 0.06455 0.12563 A12 0.00063 0.00069 -0.00287 0.00082 0.03902 A13 -0.00135 -0.00114 -0.00049 -0.00512 -0.00595 A14 -0.00066 -0.00108 -0.00218 -0.00589 -0.00547 D1 0.00408 0.00169 -0.00397 -0.01324 0.00473 D2 -0.00200 -0.00215 0.00318 0.01687 0.00426 D3 0.01042 0.00085 0.00666 -0.03953 0.01602 D4 -0.00856 -0.00113 -0.00480 0.01955 -0.00626 D5 -0.00079 0.00619 -0.00065 -0.00136 -0.00029 D6 -0.00105 0.00161 -0.02060 0.01213 0.05857 D7 0.03392 0.02828 -0.02498 0.17257 -0.18610 D8 -0.00242 -0.00090 0.00375 -0.00405 -0.04339 D9 -0.00184 -0.00133 -0.00034 -0.00488 0.03558 D10 0.03254 0.02896 -0.03237 0.15010 -0.01807 D11 0.00022 0.00027 0.00811 -0.00772 0.00157 D12 0.00209 0.00143 -0.00378 -0.01213 -0.03628 D13 -0.00507 -0.00327 0.00665 0.02925 0.00602 B11 B12 B13 B14 B15 B11 0.39130 B12 0.01433 0.48131 B13 0.00246 -0.00114 0.38610 B14 -0.00178 0.00354 0.00189 0.39226 B15 -0.00105 0.00610 0.00186 0.00388 0.39122 A1 0.00461 0.01445 -0.00365 0.00011 0.00135 A2 0.00388 0.00512 -0.00328 0.00000 0.00177 A3 -0.03422 -0.01356 0.02164 0.00214 -0.00463 A4 0.00484 -0.00286 -0.00314 0.00002 0.00071 A5 0.00142 -0.00036 -0.00097 -0.00014 0.00050 A6 0.00025 -0.00119 -0.00020 -0.00033 0.00058 A7 -0.04207 0.07807 0.04513 0.00025 -0.02523 A8 -0.10477 0.04049 0.04582 0.00643 0.00283 A9 -0.14797 0.19290 0.08996 0.00879 -0.02276 A10 -0.01521 0.01740 -0.00126 0.00026 -0.00232 A11 -0.03679 0.09927 -0.00218 0.01310 -0.01508 A12 0.00310 -0.03817 0.00232 0.00140 -0.00489 A13 0.00248 0.04134 -0.00384 0.00233 -0.01712 A14 0.00365 0.04514 0.00398 -0.01824 0.00264 D1 -0.00665 0.03735 0.00382 -0.00058 -0.00080 D2 0.00406 0.02375 -0.00215 -0.00043 0.00091 D3 0.00003 -0.01385 -0.00063 -0.00025 0.00000 D4 0.00174 0.00923 -0.00110 0.00043 0.00063 D5 0.00100 -0.00072 -0.00007 0.00006 0.00085 D6 -0.03820 0.01678 -0.00208 0.00314 0.00074 D7 -0.03530 0.07281 0.05012 -0.00140 -0.01297 D8 -0.01533 0.05296 -0.00944 -0.00138 -0.00066 D9 0.00150 -0.00203 0.00239 -0.00047 0.00221 D10 -0.06944 0.15158 0.05122 0.00267 -0.01163 D11 -0.00094 -0.00972 -0.00581 0.00081 -0.00205 D12 -0.00641 0.00438 0.00317 0.00786 0.00881 D13 0.00917 -0.01498 -0.00738 -0.01079 -0.00970 A1 A2 A3 A4 A5 A1 0.25912 A2 0.11691 0.28526 A3 -0.05815 -0.02094 0.64978 A4 -0.00139 0.00030 -0.02130 0.26452 A5 -0.00544 -0.00504 0.03374 0.09150 0.26288 A6 0.00454 0.02305 0.13916 -0.02206 0.00606 A7 0.02375 0.01109 -0.17796 0.02157 0.01310 A8 -0.08009 -0.05106 0.40808 0.00329 -0.00042 A9 -0.02889 -0.04731 -0.04325 0.01546 -0.00609 A10 -0.00195 -0.00264 -0.00750 -0.00342 0.00263 A11 -0.00218 0.00942 -0.00898 -0.00068 -0.00374 A12 0.00014 0.00078 0.00203 -0.00091 0.00057 A13 -0.00217 -0.00287 -0.00945 0.00011 0.00024 A14 0.00028 0.00062 0.00527 -0.00005 -0.00015 D1 -0.02525 -0.05834 -0.09718 -0.00172 0.00128 D2 0.03610 -0.03160 -0.11327 -0.00212 -0.00080 D3 0.00199 0.00230 0.00185 -0.01384 -0.05140 D4 -0.00409 -0.00116 -0.00789 0.05018 0.01885 D5 0.00481 -0.01077 -0.03111 -0.00459 0.00412 D6 -0.00047 -0.00110 -0.00213 -0.00099 0.00403 D7 -0.01447 -0.05644 -0.02447 -0.01174 0.01942 D8 0.01549 -0.04297 -0.24395 0.00359 0.00173 D9 -0.00039 -0.00045 0.00074 -0.00046 0.00013 D10 -0.00804 -0.04142 -0.18965 0.00198 -0.00196 D11 0.00018 0.00113 0.00231 0.00096 0.00021 D12 -0.00260 -0.00019 -0.01363 0.00022 0.00003 D13 0.00210 -0.00292 -0.02283 -0.00025 0.00061 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00020 8.35242 A8 0.00211 -9.01091 10.70416 A9 -0.00146 -0.76379 1.24960 0.97690 A10 -0.00118 -0.03900 0.00826 0.00892 0.19541 A11 -0.00371 -0.12515 0.08533 0.21101 -0.00579 A12 0.00035 -0.01203 0.00843 -0.01146 -0.00641 A13 0.00071 0.02687 -0.05627 -0.06193 -0.00066 A14 -0.00075 -0.00938 -0.03606 -0.03795 -0.00196 D1 -0.00060 -0.02305 -0.15584 -0.08598 -0.00240 D2 0.00103 0.03063 -0.07584 0.07817 0.00063 D3 -0.00879 0.00759 0.07638 0.02875 -0.00738 D4 -0.00457 -0.00981 -0.05850 -0.00887 -0.00684 D5 -0.02715 -0.00410 0.00222 -0.00136 0.00015 D6 -0.00068 -0.06303 0.08366 -0.07389 0.06623 D7 0.00225 -0.24741 0.52013 0.27559 -0.06651 D8 0.00463 0.20872 -0.25878 -0.05129 0.04793 D9 0.00017 -0.10537 0.12683 -0.02442 -0.00483 D10 0.00182 -0.33630 0.56718 0.30367 -0.02828 D11 -0.00030 -0.02256 0.02335 -0.00351 -0.02616 D12 0.00059 -0.02835 -0.05007 -0.17035 -0.00127 D13 0.00102 0.06651 0.08828 0.12576 0.00630 A11 A12 A13 A14 D1 A11 0.65145 A12 0.14070 0.29818 A13 -0.00384 0.00590 0.26214 A14 -0.01596 -0.02232 0.09043 0.26332 D1 -0.01758 -0.00101 -0.00020 0.00004 0.15270 D2 -0.03774 -0.00157 0.00214 -0.00172 0.10839 D3 0.00726 -0.00071 0.00143 0.00239 0.00162 D4 -0.00209 -0.00074 -0.00200 -0.00209 -0.00170 D5 -0.00160 0.00030 -0.00011 -0.00079 0.01699 D6 0.04876 -0.00724 0.01084 0.00246 0.00069 D7 -0.24382 0.00374 -0.01705 -0.04231 -0.03764 D8 -0.21946 -0.02820 0.02887 -0.04094 0.05888 D9 -0.00038 0.01794 0.00014 0.00107 0.00046 D10 -0.06057 -0.03329 -0.00422 -0.05649 -0.02075 D11 0.03125 0.02715 -0.00400 0.00464 -0.00028 D12 -0.10361 0.00451 -0.02040 -0.05181 -0.00413 D13 -0.00391 0.00892 0.05288 0.01504 0.00637 D2 D3 D4 D5 D6 D2 0.22494 D3 -0.00426 0.15177 D4 -0.00158 -0.03167 0.13628 D5 0.03695 -0.01957 -0.01552 0.09907 D6 0.00060 0.00019 -0.00238 0.00020 0.88335 D7 0.16846 -0.07488 -0.07053 -0.00466 -0.87975 D8 0.18397 -0.00881 0.00491 -0.00277 0.25340 D9 -0.00023 0.00055 -0.00318 -0.00099 0.22374 D10 0.09584 0.01531 -0.00790 -0.00229 0.01550 D11 0.00011 -0.00050 -0.00001 -0.00177 0.00253 D12 0.00144 0.00238 -0.00149 -0.00004 -0.00402 D13 0.01296 -0.00275 0.00131 -0.00053 0.00046 D7 D8 D9 D10 D11 D7 1.56552 D8 0.16797 0.94160 D9 -0.21831 -0.14038 0.26449 D10 0.27323 0.41696 0.00826 0.63712 D11 0.00090 -0.00015 0.00330 -0.05873 0.09906 D12 -0.01677 0.05411 -0.00200 -0.02162 -0.01563 D13 0.11601 0.12870 0.00068 0.21896 -0.01936 D12 D13 D12 0.13766 D13 -0.03330 0.15387 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.95893 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 46 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04649 -0.00001 0.00002 -0.00003 -0.00001 2.04648 B2 2.04629 0.00001 -0.00002 0.00004 0.00002 2.04631 B3 2.82545 0.00002 0.00003 0.00002 0.00004 2.82550 B4 2.49541 -0.00003 -0.00002 -0.00002 -0.00004 2.49537 B5 2.02286 0.00001 0.00006 -0.00004 0.00002 2.02288 B6 2.02984 -0.00001 -0.00004 0.00003 -0.00001 2.02983 B7 2.03275 -0.00001 -0.00003 0.00001 -0.00001 2.03274 B8 5.35716 0.00001 0.00004 -0.00022 -0.00018 5.35698 B9 4.66476 0.00001 -0.00003 0.00002 0.00000 4.66475 B10 2.49541 -0.00007 -0.00004 -0.00004 -0.00008 2.49533 B11 2.02287 0.00002 0.00006 -0.00004 0.00002 2.02289 B12 2.82545 0.00002 0.00003 0.00002 0.00004 2.82549 B13 2.03273 -0.00001 -0.00004 0.00003 -0.00001 2.03271 B14 2.04642 0.00000 -0.00001 0.00001 0.00000 2.04642 B15 2.04643 0.00000 0.00003 -0.00003 0.00001 2.04644 A1 1.89637 0.00000 -0.00001 -0.00001 -0.00002 1.89636 A2 1.94947 0.00000 -0.00001 -0.00001 -0.00003 1.94945 A3 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A4 2.12891 0.00001 0.00001 0.00002 0.00003 2.12893 A5 2.13279 0.00001 0.00001 0.00000 0.00001 2.13280 A6 2.04139 0.00000 0.00000 -0.00001 -0.00001 2.04138 A7 2.00545 0.00017 0.00005 0.00002 0.00007 2.00552 A8 1.62137 -0.00009 0.00000 0.00000 0.00000 1.62137 A9 1.62130 -0.00001 0.00001 0.00000 0.00001 1.62131 A10 1.41819 -0.00001 -0.00001 0.00000 -0.00002 1.41818 A11 2.12393 -0.00002 -0.00001 0.00000 -0.00001 2.12392 A12 2.09101 0.00001 0.00002 0.00000 0.00002 2.09103 A13 1.96062 0.00000 0.00000 -0.00001 -0.00001 1.96061 A14 1.94954 -0.00001 -0.00001 -0.00001 -0.00003 1.94951 D1 2.17261 -0.00003 -0.00004 -0.00006 -0.00010 2.17251 D2 0.73906 0.00002 0.00003 0.00004 0.00007 0.73913 D3 -0.27725 0.00001 0.00000 -0.00001 -0.00001 -0.27726 D4 2.92510 -0.00002 -0.00004 -0.00001 -0.00005 2.92505 D5 2.89382 0.00000 -0.00001 -0.00001 -0.00003 2.89379 D6 1.13765 0.00000 -0.00001 0.00000 -0.00001 1.13764 D7 1.14517 -0.00002 -0.00002 -0.00001 -0.00003 1.14515 D8 -0.97377 -0.00002 -0.00001 -0.00001 -0.00002 -0.97378 D9 1.15429 0.00002 0.00001 0.00002 0.00002 1.15431 D10 1.14509 -0.00001 -0.00001 -0.00001 -0.00002 1.14508 D11 -1.74184 0.00000 0.00001 0.00001 0.00001 -1.74183 D12 -3.40778 -0.00003 -0.00002 -0.00003 -0.00005 -3.40783 D13 0.73922 0.00004 0.00004 0.00005 0.00009 0.73931 Item Value Threshold Pt 28 Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in energy=-1.774628D-08 Optimization completed. -- Optimized point # 28 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0829 -DE/DX = -0.0004 ! ! B2 1.0829 -DE/DX = -0.0002 ! ! B3 1.4952 -DE/DX = 0.0039 ! ! B4 1.3205 -DE/DX = -0.0006 ! ! B5 1.0705 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8348 -DE/DX = 0.0032 ! ! B9 2.4685 -DE/DX = 0.0139 ! ! B10 1.3205 -DE/DX = -0.0006 ! ! B11 1.0705 -DE/DX = -0.0005 ! ! B12 1.4952 -DE/DX = 0.0039 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0829 -DE/DX = -0.0003 ! ! B15 1.0829 -DE/DX = -0.0002 ! ! A1 108.6532 -DE/DX = 0.0001 ! ! A2 111.6952 -DE/DX = 0.0 ! ! A3 121.684 -DE/DX = -0.0139 ! ! A4 121.9788 -DE/DX = 0.0007 ! ! A5 122.2006 -DE/DX = -0.0015 ! ! A6 116.9627 -DE/DX = -0.0004 ! ! A7 114.9079 -DE/DX = -0.0087 ! ! A8 92.8974 -DE/DX = -0.0453 ! ! A9 92.8944 -DE/DX = -0.0492 ! ! A10 81.2555 -DE/DX = 0.0013 ! ! A11 121.6917 -DE/DX = -0.0133 ! ! A12 119.8071 -DE/DX = 0.0008 ! ! A13 112.3347 -DE/DX = 0.0008 ! ! A14 111.6988 -DE/DX = 0.0002 ! ! D1 124.4759 -DE/DX = 0.0009 ! ! D2 42.3492 -DE/DX = -0.0004 ! ! D3 -15.8857 -DE/DX = -0.001 ! ! D4 167.5928 -DE/DX = 0.006 ! ! D5 165.8021 -DE/DX = 0.0014 ! ! D6 65.1821 -DE/DX = -0.0009 ! ! D7 65.6121 -DE/DX = -0.0332 ! ! D8 -55.7937 -DE/DX = 0.0039 ! ! D9 66.1373 -DE/DX = 0.0006 ! ! D10 65.608 -DE/DX = -0.0279 ! ! D11 -99.7993 -DE/DX = -0.0012 ! ! D12 -195.2544 -DE/DX = 0.0006 ! ! D13 42.3594 -DE/DX = -0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.58958 NET REACTION COORDINATE UP TO THIS POINT = 2.79676 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082954( 1) 3 3 H 1 1.083094( 2) 2 108.567( 16) 4 4 C 1 1.496673( 3) 3 111.576( 17) 2 124.167( 30) 0 5 5 C 4 1.319983( 4) 1 121.775( 18) 3 42.173( 31) 0 6 6 H 5 1.070290( 5) 4 121.980( 19) 1 -15.223( 32) 0 7 7 H 5 1.074265( 6) 4 122.208( 20) 1 167.797( 33) 0 8 8 H 4 1.075768( 7) 1 116.947( 21) 5 166.229( 34) 0 9 9 H 5 2.856277( 8) 4 114.336( 22) 1 65.207( 35) 0 10 10 C 5 2.486081( 9) 4 92.533( 23) 1 65.640( 36) 0 11 11 C 10 1.319972( 10) 5 92.528( 24) 4 -55.784( 37) 0 12 12 H 10 1.070296( 11) 5 80.909( 25) 4 66.209( 38) 0 13 13 C 11 1.496671( 12) 10 121.784( 26) 5 65.635( 39) 0 14 14 H 11 1.075807( 13) 10 119.824( 27) 5 -100.207( 40) 0 15 15 H 13 1.083056( 14) 11 112.209( 28) 10 -195.729( 41) 0 16 16 H 13 1.082908( 15) 11 111.580( 29) 10 42.185( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082954 3 1 0 1.026722 0.000000 -0.344868 4 6 0 -0.770616 1.151581 -0.565725 5 6 0 -0.648550 1.516327 -1.828426 6 1 0 0.161705 1.177970 -2.440408 7 1 0 -1.327317 2.207348 -2.292982 8 1 0 -1.589589 1.526188 0.022689 9 1 0 -1.571494 -0.425358 -3.708945 10 6 0 -1.640168 -0.609051 -2.653085 11 6 0 -0.752396 -1.341923 -2.007264 12 1 0 -2.500058 -0.199481 -2.164848 13 6 0 -0.695928 -1.375761 -0.512041 14 1 0 0.090434 -1.750780 -2.536258 15 1 0 -0.113230 -2.210870 -0.143172 16 1 0 -1.686308 -1.427696 -0.077137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082954 0.000000 3 H 1.083094 1.758646 0.000000 4 C 1.496673 2.153632 2.146005 0.000000 5 C 2.462318 3.346043 2.703096 1.319983 0.000000 6 H 2.714655 3.718581 2.554830 2.093885 1.070290 7 H 3.448466 4.246304 3.769487 2.099518 1.074265 8 H 2.203760 2.445446 3.051136 1.075768 2.076602 9 H 4.050531 5.060912 4.271847 3.606657 2.856277 10 C 3.178042 4.125419 3.579261 2.865836 2.486081 11 C 2.529025 3.452000 2.780212 2.880265 2.865722 12 H 3.313102 4.103450 3.973701 2.715425 2.546617 13 C 1.624568 2.218343 2.210925 2.529015 3.177937 14 H 3.083182 4.021456 2.957035 3.612216 3.423610 15 H 2.218393 2.530643 2.495620 3.452069 4.125366 16 H 2.210859 2.495548 3.077422 2.780266 3.579277 6 7 8 9 10 6 H 0.000000 7 H 1.816188 0.000000 8 H 3.042224 2.427982 0.000000 9 H 2.680267 2.999285 4.211170 0.000000 10 C 2.546649 2.856510 3.423678 1.073918 0.000000 11 C 2.715337 3.606867 3.612154 2.099222 1.319972 12 H 3.009699 2.680404 2.931246 1.815899 1.070296 13 C 3.312956 4.050811 3.083159 3.448199 2.462418 14 H 2.931184 4.211410 4.484328 2.427744 2.076577 15 H 4.103306 5.061259 4.021535 4.246096 3.346196 16 H 3.973625 4.272281 2.957152 3.769336 2.703298 11 12 13 14 15 11 C 0.000000 12 H 2.093879 0.000000 13 C 1.496671 2.714827 0.000000 14 H 1.075807 3.042223 2.203737 0.000000 15 H 2.153704 3.718845 1.083056 2.445409 0.000000 16 H 2.145912 2.555237 1.082908 3.050979 1.758492 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.5668 H2-C1-C4=112.2091 H3-C1-C4=111.5758 C1-C4-C5=121.775 C4-C5-H6=121.9803 C4-C5-H7=122.2078 H6-C5-H7=115.7485 C1-C4-H8=116.9467 C5-C4-H8=119.8289 C4-C5-H9=114.3358 H6-C5-H9= 69.7119 H7-C5-H9= 87.0423 C4-C5-C10= 92.5331 H6-C5-C10= 80.9105 H7-C5-C10= 98.8852 H9-C5-C10= 21.8067 C5-C10-C11= 92.5276 C5-C10-H12= 80.9086 C11-C10-H12=121.9801 C10-C11-C13=121.7844 C10-C11-H14=119.8244 C13-C11-H14=116.9422 C11-C13-H15=112.2089 C11-C13-H16=111.5799 H15-C13-H16=108.5591 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781721 1.227314 0.221138 2 1 0 1.251745 2.113913 -0.186060 3 1 0 0.819987 1.282274 1.302159 4 6 0 1.410942 -0.031378 -0.288573 5 6 0 1.206996 -1.196824 0.296660 6 1 0 0.791236 -1.272298 1.280005 7 1 0 1.490675 -2.125599 -0.162632 8 1 0 1.846854 0.004863 -1.271398 9 1 0 -1.490915 -2.125074 0.162692 10 6 0 -1.207259 -1.196700 -0.296612 11 6 0 -1.410924 -0.031152 0.288489 12 1 0 -0.791475 -1.272380 -1.279939 13 6 0 -0.781479 1.227453 -0.221156 14 1 0 -1.846891 0.005220 1.271327 15 1 0 -1.251376 2.114195 0.186148 16 1 0 -0.819827 1.282605 -1.301979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5691731 3.8897797 2.4087892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9607229839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.663921276 A.U. after 13 cycles Convg = 0.1988D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003440653 -0.008111906 -0.004179001 2 1 -0.000013067 -0.000427790 -0.000264996 3 1 -0.000339644 -0.000328629 -0.000301591 4 6 -0.000703646 0.000539470 0.001044207 5 6 0.008229687 0.020769182 0.008779111 6 1 -0.000009157 0.000824001 0.000121371 7 1 0.001448124 0.002878830 0.001488868 8 1 0.000448270 0.000342727 0.000535719 9 1 -0.001213257 -0.003165146 -0.001189996 10 6 -0.008184079 -0.020885608 -0.008336950 11 6 0.000993142 -0.000923733 -0.000452217 12 1 -0.000180172 -0.000553227 -0.000594785 13 6 0.003097536 0.008741240 0.002962992 14 1 -0.000186216 -0.000729386 0.000171766 15 1 -0.000027989 0.000500050 0.000199554 16 1 0.000081121 0.000529925 0.000015948 ------------------------------------------------------------------- Cartesian Forces: Max 0.020885608 RMS 0.005346148 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000265( 1) 3 H 1 -0.000226( 2) 2 0.000027( 16) 4 C 1 0.003077( 3) 3 -0.000112( 17) 2 0.000830( 30) 0 5 C 4 -0.000447( 4) 1 -0.012598( 18) 3 -0.000500( 31) 0 6 H 5 -0.000337( 5) 4 0.000689( 19) 1 -0.001169( 32) 0 7 H 5 0.000293( 6) 4 -0.001562( 20) 1 0.005931( 33) 0 8 H 4 0.000071( 7) 1 -0.000460( 21) 5 0.001343( 34) 0 9 H 5 0.003327( 8) 4 -0.007224( 22) 1 -0.001041( 35) 0 10 C 5 0.015147( 9) 4 -0.038534( 23) 1 -0.028658( 36) 0 11 C 10 -0.000428( 10) 5 -0.040916( 24) 4 0.004175( 37) 0 12 H 10 -0.000338( 11) 5 0.001411( 25) 4 0.000604( 38) 0 13 C 11 0.003073( 12) 10 -0.012023( 26) 5 -0.023746( 39) 0 14 H 11 0.000047( 13) 10 0.000798( 27) 5 -0.001170( 40) 0 15 H 13 -0.000333( 14) 11 0.000691( 28) 10 0.000486( 41) 0 16 H 13 -0.000093( 15) 11 0.000091( 29) 10 -0.001002( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.040915774 RMS 0.011155757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 29 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39046 B2 0.00571 0.39161 B3 0.00612 0.00035 0.48212 B4 -0.00267 0.00843 0.09147 0.51382 B5 -0.00204 0.00275 0.00706 -0.00284 0.39264 B6 0.00215 -0.00226 -0.00445 0.01218 0.00443 B7 0.00255 -0.00222 0.00262 0.01250 0.00101 B8 -0.00474 0.00294 0.01345 -0.01853 -0.00240 B9 0.00080 0.00387 -0.01565 0.04203 -0.00961 B10 -0.00472 0.00870 0.02187 -0.07802 -0.00818 B11 -0.00462 0.00544 0.01151 -0.01746 -0.00291 B12 0.00091 -0.00432 -0.06999 0.02452 0.00752 B13 0.00248 -0.00296 -0.00614 0.01019 0.00238 B14 -0.00013 0.00161 -0.00203 -0.00034 -0.00005 B15 0.00051 -0.00001 0.00130 -0.00015 -0.00271 A1 0.00367 0.01959 -0.02922 -0.02179 0.00104 A2 -0.01703 0.01866 0.01308 -0.01356 0.00345 A3 0.00355 0.00763 0.13615 0.08274 -0.02339 A4 0.00016 0.00077 -0.00554 0.04361 0.00340 A5 0.00188 -0.00036 0.00765 0.04040 -0.01772 A6 -0.00159 0.00484 0.04008 -0.03781 -0.00419 A7 -0.01524 0.01849 0.06380 -0.15358 -0.02124 A8 -0.00778 0.03603 0.11508 0.12866 -0.04611 A9 -0.02528 0.05446 0.12801 -0.18759 -0.07190 A10 0.00015 0.00026 0.01501 -0.01855 -0.00106 A11 -0.00534 0.01277 -0.01254 -0.08360 -0.01543 A12 -0.00019 0.00052 0.00126 -0.00084 -0.00055 A13 -0.00018 -0.00069 0.01238 -0.00071 0.00114 A14 -0.00012 0.00018 0.00312 -0.00319 0.00030 D1 0.00667 0.00194 0.02298 -0.03543 -0.00373 D2 -0.00168 -0.00390 -0.01108 -0.02892 -0.00082 D3 0.00017 0.00135 -0.01518 0.02545 0.01260 D4 0.00015 0.00077 0.01072 -0.01491 -0.00913 D5 -0.00036 0.00039 -0.00242 0.01010 0.00177 D6 0.00223 -0.00137 0.00191 -0.00329 0.00119 D7 -0.01478 0.02396 0.14285 -0.03557 -0.04140 D8 -0.00174 -0.00265 0.04299 -0.04024 -0.00218 D9 0.00097 -0.00150 -0.00046 -0.00063 0.00186 D10 -0.01318 0.02663 0.08312 -0.12996 -0.03515 D11 -0.00002 -0.00077 0.00103 0.00015 -0.00116 D12 -0.00149 0.00170 0.03608 0.00418 -0.00206 D13 0.00224 -0.00341 -0.01181 0.00090 0.00479 B6 B7 B8 B9 B10 B6 0.39222 B7 0.00042 0.38767 B8 0.00101 -0.00244 0.12495 B9 0.01038 0.00994 -0.05866 0.19527 B10 0.00865 0.00664 -0.02558 0.05526 0.52435 B11 0.00199 0.00190 0.00013 -0.01670 -0.01377 B12 -0.00629 -0.00464 0.01534 -0.01595 0.08862 B13 -0.00119 -0.00173 -0.00261 0.01457 0.01742 B14 0.00061 0.00029 -0.00123 0.00359 0.00199 B15 0.00130 0.00203 0.00173 -0.00782 -0.00033 A1 -0.00361 -0.00037 0.00072 -0.00350 -0.00140 A2 -0.00391 0.00513 0.00039 -0.00585 -0.00289 A3 0.02392 -0.00996 -0.02111 0.05689 -0.07673 A4 -0.02022 0.00346 -0.00085 -0.00631 0.00114 A5 0.00178 -0.00264 -0.00133 -0.00504 -0.00167 A6 0.00116 0.00109 0.00078 -0.00117 -0.00013 A7 0.02065 0.02497 0.77978 -0.21114 -0.14739 A8 0.04617 0.03222 -0.86232 0.58496 -0.00186 A9 0.07020 0.05706 -0.08165 0.39628 -0.04512 A10 0.00084 0.00175 0.00036 0.03600 -0.04027 A11 0.01617 0.01321 -0.02471 0.06455 0.12563 A12 0.00063 0.00069 -0.00287 0.00082 0.03902 A13 -0.00135 -0.00114 -0.00049 -0.00512 -0.00595 A14 -0.00066 -0.00108 -0.00218 -0.00589 -0.00547 D1 0.00408 0.00169 -0.00397 -0.01324 0.00473 D2 -0.00200 -0.00215 0.00318 0.01687 0.00426 D3 0.01042 0.00085 0.00666 -0.03953 0.01602 D4 -0.00856 -0.00113 -0.00480 0.01955 -0.00626 D5 -0.00079 0.00619 -0.00065 -0.00136 -0.00029 D6 -0.00105 0.00161 -0.02060 0.01213 0.05857 D7 0.03392 0.02828 -0.02498 0.17257 -0.18610 D8 -0.00242 -0.00090 0.00375 -0.00405 -0.04339 D9 -0.00184 -0.00133 -0.00034 -0.00488 0.03558 D10 0.03254 0.02896 -0.03237 0.15010 -0.01807 D11 0.00022 0.00027 0.00811 -0.00772 0.00157 D12 0.00209 0.00143 -0.00378 -0.01213 -0.03628 D13 -0.00507 -0.00327 0.00665 0.02925 0.00602 B11 B12 B13 B14 B15 B11 0.39130 B12 0.01433 0.48131 B13 0.00246 -0.00114 0.38610 B14 -0.00178 0.00354 0.00189 0.39226 B15 -0.00105 0.00610 0.00186 0.00388 0.39122 A1 0.00461 0.01445 -0.00365 0.00011 0.00135 A2 0.00388 0.00512 -0.00328 0.00000 0.00177 A3 -0.03422 -0.01356 0.02164 0.00214 -0.00463 A4 0.00484 -0.00286 -0.00314 0.00002 0.00071 A5 0.00142 -0.00036 -0.00097 -0.00014 0.00050 A6 0.00025 -0.00119 -0.00020 -0.00033 0.00058 A7 -0.04207 0.07807 0.04513 0.00025 -0.02523 A8 -0.10477 0.04049 0.04582 0.00643 0.00283 A9 -0.14797 0.19290 0.08996 0.00879 -0.02276 A10 -0.01521 0.01740 -0.00126 0.00026 -0.00232 A11 -0.03679 0.09927 -0.00218 0.01310 -0.01508 A12 0.00310 -0.03817 0.00232 0.00140 -0.00489 A13 0.00248 0.04134 -0.00384 0.00233 -0.01712 A14 0.00365 0.04514 0.00398 -0.01824 0.00264 D1 -0.00665 0.03735 0.00382 -0.00058 -0.00080 D2 0.00406 0.02375 -0.00215 -0.00043 0.00091 D3 0.00003 -0.01385 -0.00063 -0.00025 0.00000 D4 0.00174 0.00923 -0.00110 0.00043 0.00063 D5 0.00100 -0.00072 -0.00007 0.00006 0.00085 D6 -0.03820 0.01678 -0.00208 0.00314 0.00074 D7 -0.03530 0.07281 0.05012 -0.00140 -0.01297 D8 -0.01533 0.05296 -0.00944 -0.00138 -0.00066 D9 0.00150 -0.00203 0.00239 -0.00047 0.00221 D10 -0.06944 0.15158 0.05122 0.00267 -0.01163 D11 -0.00094 -0.00972 -0.00581 0.00081 -0.00205 D12 -0.00641 0.00438 0.00317 0.00786 0.00881 D13 0.00917 -0.01498 -0.00738 -0.01079 -0.00970 A1 A2 A3 A4 A5 A1 0.25912 A2 0.11691 0.28526 A3 -0.05815 -0.02094 0.64978 A4 -0.00139 0.00030 -0.02130 0.26452 A5 -0.00544 -0.00504 0.03374 0.09150 0.26288 A6 0.00454 0.02305 0.13916 -0.02206 0.00606 A7 0.02375 0.01109 -0.17796 0.02157 0.01310 A8 -0.08009 -0.05106 0.40808 0.00329 -0.00042 A9 -0.02889 -0.04731 -0.04325 0.01546 -0.00609 A10 -0.00195 -0.00264 -0.00750 -0.00342 0.00263 A11 -0.00218 0.00942 -0.00898 -0.00068 -0.00374 A12 0.00014 0.00078 0.00203 -0.00091 0.00057 A13 -0.00217 -0.00287 -0.00945 0.00011 0.00024 A14 0.00028 0.00062 0.00527 -0.00005 -0.00015 D1 -0.02525 -0.05834 -0.09718 -0.00172 0.00128 D2 0.03610 -0.03160 -0.11327 -0.00212 -0.00080 D3 0.00199 0.00230 0.00185 -0.01384 -0.05140 D4 -0.00409 -0.00116 -0.00789 0.05018 0.01885 D5 0.00481 -0.01077 -0.03111 -0.00459 0.00412 D6 -0.00047 -0.00110 -0.00213 -0.00099 0.00403 D7 -0.01447 -0.05644 -0.02447 -0.01174 0.01942 D8 0.01549 -0.04297 -0.24395 0.00359 0.00173 D9 -0.00039 -0.00045 0.00074 -0.00046 0.00013 D10 -0.00804 -0.04142 -0.18965 0.00198 -0.00196 D11 0.00018 0.00113 0.00231 0.00096 0.00021 D12 -0.00260 -0.00019 -0.01363 0.00022 0.00003 D13 0.00210 -0.00292 -0.02283 -0.00025 0.00061 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00020 8.35242 A8 0.00211 -9.01091 10.70416 A9 -0.00146 -0.76379 1.24960 0.97690 A10 -0.00118 -0.03900 0.00826 0.00892 0.19541 A11 -0.00371 -0.12515 0.08533 0.21101 -0.00579 A12 0.00035 -0.01203 0.00843 -0.01146 -0.00641 A13 0.00071 0.02687 -0.05627 -0.06193 -0.00066 A14 -0.00075 -0.00938 -0.03606 -0.03795 -0.00196 D1 -0.00060 -0.02305 -0.15584 -0.08598 -0.00240 D2 0.00103 0.03063 -0.07584 0.07817 0.00063 D3 -0.00879 0.00759 0.07638 0.02875 -0.00738 D4 -0.00457 -0.00981 -0.05850 -0.00887 -0.00684 D5 -0.02715 -0.00410 0.00222 -0.00136 0.00015 D6 -0.00068 -0.06303 0.08366 -0.07389 0.06623 D7 0.00225 -0.24741 0.52013 0.27559 -0.06651 D8 0.00463 0.20872 -0.25878 -0.05129 0.04793 D9 0.00017 -0.10537 0.12683 -0.02442 -0.00483 D10 0.00182 -0.33630 0.56718 0.30367 -0.02828 D11 -0.00030 -0.02256 0.02335 -0.00351 -0.02616 D12 0.00059 -0.02835 -0.05007 -0.17035 -0.00127 D13 0.00102 0.06651 0.08828 0.12576 0.00630 A11 A12 A13 A14 D1 A11 0.65145 A12 0.14070 0.29818 A13 -0.00384 0.00590 0.26214 A14 -0.01596 -0.02232 0.09043 0.26332 D1 -0.01758 -0.00101 -0.00020 0.00004 0.15270 D2 -0.03774 -0.00157 0.00214 -0.00172 0.10839 D3 0.00726 -0.00071 0.00143 0.00239 0.00162 D4 -0.00209 -0.00074 -0.00200 -0.00209 -0.00170 D5 -0.00160 0.00030 -0.00011 -0.00079 0.01699 D6 0.04876 -0.00724 0.01084 0.00246 0.00069 D7 -0.24382 0.00374 -0.01705 -0.04231 -0.03764 D8 -0.21946 -0.02820 0.02887 -0.04094 0.05888 D9 -0.00038 0.01794 0.00014 0.00107 0.00046 D10 -0.06057 -0.03329 -0.00422 -0.05649 -0.02075 D11 0.03125 0.02715 -0.00400 0.00464 -0.00028 D12 -0.10361 0.00451 -0.02040 -0.05181 -0.00413 D13 -0.00391 0.00892 0.05288 0.01504 0.00637 D2 D3 D4 D5 D6 D2 0.22494 D3 -0.00426 0.15177 D4 -0.00158 -0.03167 0.13628 D5 0.03695 -0.01957 -0.01552 0.09907 D6 0.00060 0.00019 -0.00238 0.00020 0.88335 D7 0.16846 -0.07488 -0.07053 -0.00466 -0.87975 D8 0.18397 -0.00881 0.00491 -0.00277 0.25340 D9 -0.00023 0.00055 -0.00318 -0.00099 0.22374 D10 0.09584 0.01531 -0.00790 -0.00229 0.01550 D11 0.00011 -0.00050 -0.00001 -0.00177 0.00253 D12 0.00144 0.00238 -0.00149 -0.00004 -0.00402 D13 0.01296 -0.00275 0.00131 -0.00053 0.00046 D7 D8 D9 D10 D11 D7 1.56552 D8 0.16797 0.94160 D9 -0.21831 -0.14038 0.26449 D10 0.27323 0.41696 0.00826 0.63712 D11 0.00090 -0.00015 0.00330 -0.05873 0.09906 D12 -0.01677 0.05411 -0.00200 -0.02162 -0.01563 D13 0.11601 0.12870 0.00068 0.21896 -0.01936 D12 D13 D12 0.13766 D13 -0.03330 0.15387 ANGLE THETA= 145.33114 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 45 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04649 0.00008 0.00000 0.00014 0.00014 2.04663 B2 2.04675 -0.00011 0.00000 -0.00022 -0.00022 2.04653 B3 2.82830 -0.00014 0.00000 -0.00024 -0.00024 2.82806 B4 2.49441 0.00008 0.00000 0.00014 0.00014 2.49454 B5 2.02255 0.00014 0.00000 0.00027 0.00027 2.02283 B6 2.03007 -0.00010 0.00000 -0.00019 -0.00019 2.02988 B7 2.03291 -0.00006 0.00000 -0.00012 -0.00012 2.03279 B8 5.39758 0.00035 0.00000 0.00102 0.00102 5.39860 B9 4.69801 0.00020 0.00000 0.00019 0.00019 4.69820 B10 2.49438 0.00003 0.00000 0.00013 0.00013 2.49451 B11 2.02257 0.00014 0.00000 0.00030 0.00030 2.02286 B12 2.82830 -0.00015 0.00000 -0.00024 -0.00024 2.82806 B13 2.03298 -0.00010 0.00000 -0.00020 -0.00020 2.03278 B14 2.04668 -0.00002 0.00000 -0.00004 -0.00004 2.04664 B15 2.04640 0.00008 0.00000 0.00013 0.00013 2.04653 A1 1.89485 0.00002 0.00000 0.00012 0.00012 1.89496 A2 1.94737 0.00004 0.00000 0.00017 0.00017 1.94753 A3 2.12537 0.00004 0.00000 0.00003 0.00003 2.12541 A4 2.12896 -0.00002 0.00000 -0.00007 -0.00007 2.12889 A5 2.13293 -0.00003 0.00000 -0.00005 -0.00005 2.13288 A6 2.04111 -0.00001 0.00000 0.00002 0.00002 2.04113 A7 1.99554 0.00025 0.00000 0.00003 0.00003 1.99557 A8 1.61501 0.00016 0.00000 -0.00001 -0.00001 1.61499 A9 1.61491 0.00031 0.00000 0.00002 0.00002 1.61493 A10 1.41212 0.00010 0.00000 0.00018 0.00018 1.41230 A11 2.12554 0.00000 0.00000 0.00001 0.00001 2.12554 A12 2.09133 0.00001 0.00000 -0.00002 -0.00002 2.09131 A13 1.95841 0.00003 0.00000 0.00011 0.00011 1.95852 A14 1.94744 0.00004 0.00000 0.00015 0.00015 1.94758 D1 2.16713 0.00009 0.00000 0.00044 0.00044 2.16757 D2 0.73606 -0.00008 0.00000 -0.00033 -0.00033 0.73573 D3 -0.26569 -0.00006 0.00000 -0.00005 -0.00005 -0.26574 D4 2.92860 0.00017 0.00000 0.00044 0.00044 2.92904 D5 2.90124 0.00003 0.00000 0.00014 0.00014 2.90138 D6 1.13808 0.00001 0.00000 0.00008 0.00008 1.13816 D7 1.14563 0.00018 0.00000 0.00012 0.00012 1.14575 D8 -0.97362 0.00002 0.00000 0.00003 0.00003 -0.97359 D9 1.15556 0.00005 0.00000 0.00008 0.00008 1.15565 D10 1.14555 0.00019 0.00000 0.00013 0.00013 1.14568 D11 -1.74895 0.00001 0.00000 0.00000 0.00000 -1.74895 D12 -3.41612 0.00005 0.00000 0.00014 0.00014 -3.41598 D13 0.73627 -0.00012 0.00000 -0.00039 -0.00039 0.73588 Item Value Threshold Pt 29 Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in energy=-9.209297D-08 Optimization completed. -- Optimized point # 29 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.083 -DE/DX = -0.0003 ! ! B2 1.083 -DE/DX = -0.0002 ! ! B3 1.4965 -DE/DX = 0.0031 ! ! B4 1.3201 -DE/DX = -0.0004 ! ! B5 1.0704 -DE/DX = -0.0003 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8568 -DE/DX = 0.0033 ! ! B9 2.4862 -DE/DX = 0.0151 ! ! B10 1.32 -DE/DX = -0.0004 ! ! B11 1.0705 -DE/DX = -0.0003 ! ! B12 1.4965 -DE/DX = 0.0031 ! ! B13 1.0757 -DE/DX = 0.0 ! ! B14 1.083 -DE/DX = -0.0003 ! ! B15 1.083 -DE/DX = -0.0001 ! ! A1 108.5735 -DE/DX = 0.0 ! ! A2 111.5853 -DE/DX = -0.0001 ! ! A3 121.7768 -DE/DX = -0.0126 ! ! A4 121.9762 -DE/DX = 0.0007 ! ! A5 122.205 -DE/DX = -0.0016 ! ! A6 116.9479 -DE/DX = -0.0005 ! ! A7 114.3376 -DE/DX = -0.0072 ! ! A8 92.5322 -DE/DX = -0.0385 ! ! A9 92.5286 -DE/DX = -0.0409 ! ! A10 80.9188 -DE/DX = 0.0014 ! ! A11 121.7847 -DE/DX = -0.012 ! ! A12 119.8233 -DE/DX = 0.0008 ! ! A13 112.2152 -DE/DX = 0.0007 ! ! A14 111.5882 -DE/DX = 0.0001 ! ! D1 124.1926 -DE/DX = 0.0008 ! ! D2 42.154 -DE/DX = -0.0005 ! ! D3 -15.2257 -DE/DX = -0.0012 ! ! D4 167.8216 -DE/DX = 0.0059 ! ! D5 166.2367 -DE/DX = 0.0013 ! ! D6 65.2117 -DE/DX = -0.001 ! ! D7 65.6467 -DE/DX = -0.0287 ! ! D8 -55.7825 -DE/DX = 0.0042 ! ! D9 66.2137 -DE/DX = 0.0006 ! ! D10 65.6427 -DE/DX = -0.0237 ! ! D11 -100.2075 -DE/DX = -0.0012 ! ! D12 -195.7211 -DE/DX = 0.0005 ! ! D13 42.163 -DE/DX = -0.001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.74633 NET REACTION COORDINATE UP TO THIS POINT = 2.89673 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083485( 1) 3 3 H 1 1.082583( 2) 2 108.508( 16) 4 4 C 1 1.497634( 3) 3 111.498( 17) 2 123.959( 30) 0 5 5 C 4 1.319763( 4) 1 121.873( 18) 3 41.921( 31) 0 6 6 H 5 1.071080( 5) 4 121.964( 19) 1 -14.574( 32) 0 7 7 H 5 1.073739( 6) 4 122.206( 20) 1 168.103( 33) 0 8 8 H 4 1.075478( 7) 1 116.937( 21) 5 166.687( 34) 0 9 9 H 5 2.880456( 8) 4 113.783( 22) 1 65.250( 35) 0 10 10 C 5 2.504050( 9) 4 92.165( 23) 1 65.695( 36) 0 11 11 C 10 1.319713( 10) 5 92.167( 24) 4 -55.768( 37) 0 12 12 H 10 1.071054( 11) 5 80.604( 25) 4 66.304( 38) 0 13 13 C 11 1.497635( 12) 10 121.876( 26) 5 65.693( 39) 0 14 14 H 11 1.075301( 13) 10 119.838( 27) 5 -100.614( 40) 0 15 15 H 13 1.083049( 14) 11 112.109( 28) 10 -196.172( 41) 0 16 16 H 13 1.083404( 15) 11 111.496( 29) 10 41.922( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083485 3 1 0 1.026589 0.000000 -0.343659 4 6 0 -0.767538 1.155776 -0.563893 5 6 0 -0.640264 1.528785 -1.823433 6 1 0 0.167544 1.185855 -2.437484 7 1 0 -1.313865 2.226307 -2.284562 8 1 0 -1.584327 1.532354 0.025766 9 1 0 -1.572167 -0.432854 -3.715670 10 6 0 -1.639888 -0.610396 -2.657055 11 6 0 -0.750362 -1.337532 -2.007702 12 1 0 -2.498027 -0.194845 -2.169128 13 6 0 -0.695102 -1.369105 -0.511420 14 1 0 0.091169 -1.749959 -2.534961 15 1 0 -0.115003 -2.205998 -0.142516 16 1 0 -1.686933 -1.420342 -0.078512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083485 0.000000 3 H 1.082583 1.758017 0.000000 4 C 1.497634 2.153785 2.145510 0.000000 5 C 2.464149 3.346235 2.702834 1.319763 0.000000 6 H 2.715815 3.719078 2.555056 2.094188 1.071080 7 H 3.449914 4.245754 3.768457 2.098859 1.073739 8 H 2.204284 2.444785 3.049830 1.075478 2.076247 9 H 4.057742 5.068625 4.279176 3.620064 2.880456 10 C 3.181471 4.129583 3.582525 2.874314 2.504050 11 C 2.526441 3.450720 2.777694 2.881226 2.874343 12 H 3.314094 4.105800 3.974068 2.719475 2.557672 13 C 1.618384 2.213896 2.206085 2.526465 3.181533 14 H 3.081671 4.020425 2.956209 3.614662 3.433865 15 H 2.213586 2.526407 2.492010 3.450345 4.129162 16 H 2.206644 2.492659 3.074227 2.777996 3.582961 6 7 8 9 10 6 H 0.000000 7 H 1.816727 0.000000 8 H 3.042484 2.427413 0.000000 9 H 2.698254 3.030829 4.226172 0.000000 10 C 2.557643 2.879570 3.433947 1.075534 0.000000 11 C 2.719328 3.618720 3.614794 2.100229 1.319713 12 H 3.013903 2.697692 2.938643 1.818146 1.071054 13 C 3.313865 4.056339 3.081843 3.451525 2.464145 14 H 2.938424 4.224631 4.487559 2.428070 2.076071 15 H 4.105043 5.066651 4.020262 4.246739 3.345762 16 H 3.974430 4.278304 2.956318 3.770573 2.703167 11 12 13 14 15 11 C 0.000000 12 H 2.094308 0.000000 13 C 1.497635 2.716141 0.000000 14 H 1.075301 3.042392 2.204085 0.000000 15 H 2.153330 3.718964 1.083049 2.444232 0.000000 16 H 2.146112 2.555463 1.083404 3.050318 1.758499 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.5084 H2-C1-C4=112.1185 H3-C1-C4=111.498 C1-C4-C5=121.8728 C4-C5-H6=121.9636 C4-C5-H7=122.2063 H6-C5-H7=115.7802 C1-C4-H8=116.937 C5-C4-H8=119.837 C4-C5-H9=113.7826 H6-C5-H9= 69.4727 H7-C5-H9= 87.5538 C4-C5-C10= 92.1646 H6-C5-C10= 80.6016 H7-C5-C10= 99.2971 H9-C5-C10= 21.6224 C5-C10-C11= 92.1672 C5-C10-H12= 80.6036 C11-C10-H12=121.9823 C10-C11-C13=121.876 C10-C11-H14=119.8385 C13-C11-H14=116.9319 C11-C13-H15=112.1085 C11-C13-H16=111.4961 H15-C13-H16=108.5237 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779416 1.226562 -0.220151 2 1 0 -1.250667 2.113451 0.186408 3 1 0 -0.819436 1.280765 -1.300635 4 6 0 -1.411110 -0.031848 0.290019 5 6 0 -1.215526 -1.197462 -0.297233 6 1 0 -0.795321 -1.274090 -1.279459 7 1 0 -1.505379 -2.124575 0.160329 8 1 0 -1.848704 0.005983 1.271718 9 1 0 1.508364 -2.124235 -0.161040 10 6 0 1.216904 -1.195965 0.297368 11 6 0 1.411136 -0.030224 -0.289969 12 1 0 0.796842 -1.273331 1.279570 13 6 0 0.777969 1.227536 0.219982 14 1 0 1.848617 0.008044 -1.271508 15 1 0 1.248027 2.114439 -0.186767 16 1 0 0.817912 1.281953 1.301281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5699800 3.8732809 2.4029189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8374509815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.665082075 A.U. after 13 cycles Convg = 0.2512D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003304024 -0.007022423 -0.003465308 2 1 0.000007341 -0.000344703 -0.000551546 3 1 0.000079471 -0.000242342 -0.000418237 4 6 -0.000360650 0.000768529 0.000862780 5 6 0.008535928 0.019467336 0.008650764 6 1 -0.000424324 0.001064107 0.000438911 7 1 0.001181655 0.003024736 0.001298701 8 1 0.000272213 0.000399457 0.000652425 9 1 -0.001254945 -0.003260546 0.000045202 10 6 -0.008022426 -0.019880661 -0.008844188 11 6 0.000435447 -0.000946894 -0.000425392 12 1 0.000234071 -0.000794678 -0.000902139 13 6 0.002248460 0.007810497 0.002584574 14 1 0.000109170 -0.000860477 -0.000006094 15 1 -0.000064369 0.000377185 0.000214892 16 1 0.000326982 0.000440877 -0.000135347 ------------------------------------------------------------------- Cartesian Forces: Max 0.019880661 RMS 0.005087235 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000552( 1) 3 H 1 0.000208( 2) 2 -0.000015( 16) 4 C 1 0.002554( 3) 3 -0.000207( 17) 2 0.000669( 30) 0 5 C 4 -0.000647( 4) 1 -0.011779( 18) 3 -0.000494( 31) 0 6 H 5 -0.000912( 5) 4 0.000773( 19) 1 -0.001246( 32) 0 7 H 5 0.000666( 6) 4 -0.001500( 20) 1 0.005757( 33) 0 8 H 4 0.000291( 7) 1 -0.000476( 21) 5 0.001307( 34) 0 9 H 5 0.002597( 8) 4 -0.012687( 22) 1 -0.000890( 35) 0 10 C 5 0.016226( 9) 4 -0.026666( 23) 1 -0.025291( 36) 0 11 C 10 -0.000600( 10) 5 -0.034562( 24) 4 0.004599( 37) 0 12 H 10 -0.000907( 11) 5 0.001513( 25) 4 0.000688( 38) 0 13 C 11 0.002572( 12) 10 -0.011169( 26) 5 -0.020525( 39) 0 14 H 11 0.000418( 13) 10 0.000788( 27) 5 -0.001152( 40) 0 15 H 13 -0.000253( 14) 11 0.000662( 28) 10 0.000295( 41) 0 16 H 13 -0.000374( 15) 11 0.000010( 29) 10 -0.000807( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.034561858 RMS 0.009443885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 30 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39046 B2 0.00571 0.39161 B3 0.00612 0.00035 0.48212 B4 -0.00267 0.00843 0.09147 0.51382 B5 -0.00204 0.00275 0.00706 -0.00284 0.39264 B6 0.00215 -0.00226 -0.00445 0.01218 0.00443 B7 0.00255 -0.00222 0.00262 0.01250 0.00101 B8 -0.00474 0.00294 0.01345 -0.01853 -0.00240 B9 0.00080 0.00387 -0.01565 0.04203 -0.00961 B10 -0.00472 0.00870 0.02187 -0.07802 -0.00818 B11 -0.00462 0.00544 0.01151 -0.01746 -0.00291 B12 0.00091 -0.00432 -0.06999 0.02452 0.00752 B13 0.00248 -0.00296 -0.00614 0.01019 0.00238 B14 -0.00013 0.00161 -0.00203 -0.00034 -0.00005 B15 0.00051 -0.00001 0.00130 -0.00015 -0.00271 A1 0.00367 0.01959 -0.02922 -0.02179 0.00104 A2 -0.01703 0.01866 0.01308 -0.01356 0.00345 A3 0.00355 0.00763 0.13615 0.08274 -0.02339 A4 0.00016 0.00077 -0.00554 0.04361 0.00340 A5 0.00188 -0.00036 0.00765 0.04040 -0.01772 A6 -0.00159 0.00484 0.04008 -0.03781 -0.00419 A7 -0.01524 0.01849 0.06380 -0.15358 -0.02124 A8 -0.00778 0.03603 0.11508 0.12866 -0.04611 A9 -0.02528 0.05446 0.12801 -0.18759 -0.07190 A10 0.00015 0.00026 0.01501 -0.01855 -0.00106 A11 -0.00534 0.01277 -0.01254 -0.08360 -0.01543 A12 -0.00019 0.00052 0.00126 -0.00084 -0.00055 A13 -0.00018 -0.00069 0.01238 -0.00071 0.00114 A14 -0.00012 0.00018 0.00312 -0.00319 0.00030 D1 0.00667 0.00194 0.02298 -0.03543 -0.00373 D2 -0.00168 -0.00390 -0.01108 -0.02892 -0.00082 D3 0.00017 0.00135 -0.01518 0.02545 0.01260 D4 0.00015 0.00077 0.01072 -0.01491 -0.00913 D5 -0.00036 0.00039 -0.00242 0.01010 0.00177 D6 0.00223 -0.00137 0.00191 -0.00329 0.00119 D7 -0.01478 0.02396 0.14285 -0.03557 -0.04140 D8 -0.00174 -0.00265 0.04299 -0.04024 -0.00218 D9 0.00097 -0.00150 -0.00046 -0.00063 0.00186 D10 -0.01318 0.02663 0.08312 -0.12996 -0.03515 D11 -0.00002 -0.00077 0.00103 0.00015 -0.00116 D12 -0.00149 0.00170 0.03608 0.00418 -0.00206 D13 0.00224 -0.00341 -0.01181 0.00090 0.00479 B6 B7 B8 B9 B10 B6 0.39222 B7 0.00042 0.38767 B8 0.00101 -0.00244 0.12495 B9 0.01038 0.00994 -0.05866 0.19527 B10 0.00865 0.00664 -0.02558 0.05526 0.52435 B11 0.00199 0.00190 0.00013 -0.01670 -0.01377 B12 -0.00629 -0.00464 0.01534 -0.01595 0.08862 B13 -0.00119 -0.00173 -0.00261 0.01457 0.01742 B14 0.00061 0.00029 -0.00123 0.00359 0.00199 B15 0.00130 0.00203 0.00173 -0.00782 -0.00033 A1 -0.00361 -0.00037 0.00072 -0.00350 -0.00140 A2 -0.00391 0.00513 0.00039 -0.00585 -0.00289 A3 0.02392 -0.00996 -0.02111 0.05689 -0.07673 A4 -0.02022 0.00346 -0.00085 -0.00631 0.00114 A5 0.00178 -0.00264 -0.00133 -0.00504 -0.00167 A6 0.00116 0.00109 0.00078 -0.00117 -0.00013 A7 0.02065 0.02497 0.77978 -0.21114 -0.14739 A8 0.04617 0.03222 -0.86232 0.58496 -0.00186 A9 0.07020 0.05706 -0.08165 0.39628 -0.04512 A10 0.00084 0.00175 0.00036 0.03600 -0.04027 A11 0.01617 0.01321 -0.02471 0.06455 0.12563 A12 0.00063 0.00069 -0.00287 0.00082 0.03902 A13 -0.00135 -0.00114 -0.00049 -0.00512 -0.00595 A14 -0.00066 -0.00108 -0.00218 -0.00589 -0.00547 D1 0.00408 0.00169 -0.00397 -0.01324 0.00473 D2 -0.00200 -0.00215 0.00318 0.01687 0.00426 D3 0.01042 0.00085 0.00666 -0.03953 0.01602 D4 -0.00856 -0.00113 -0.00480 0.01955 -0.00626 D5 -0.00079 0.00619 -0.00065 -0.00136 -0.00029 D6 -0.00105 0.00161 -0.02060 0.01213 0.05857 D7 0.03392 0.02828 -0.02498 0.17257 -0.18610 D8 -0.00242 -0.00090 0.00375 -0.00405 -0.04339 D9 -0.00184 -0.00133 -0.00034 -0.00488 0.03558 D10 0.03254 0.02896 -0.03237 0.15010 -0.01807 D11 0.00022 0.00027 0.00811 -0.00772 0.00157 D12 0.00209 0.00143 -0.00378 -0.01213 -0.03628 D13 -0.00507 -0.00327 0.00665 0.02925 0.00602 B11 B12 B13 B14 B15 B11 0.39130 B12 0.01433 0.48131 B13 0.00246 -0.00114 0.38610 B14 -0.00178 0.00354 0.00189 0.39226 B15 -0.00105 0.00610 0.00186 0.00388 0.39122 A1 0.00461 0.01445 -0.00365 0.00011 0.00135 A2 0.00388 0.00512 -0.00328 0.00000 0.00177 A3 -0.03422 -0.01356 0.02164 0.00214 -0.00463 A4 0.00484 -0.00286 -0.00314 0.00002 0.00071 A5 0.00142 -0.00036 -0.00097 -0.00014 0.00050 A6 0.00025 -0.00119 -0.00020 -0.00033 0.00058 A7 -0.04207 0.07807 0.04513 0.00025 -0.02523 A8 -0.10477 0.04049 0.04582 0.00643 0.00283 A9 -0.14797 0.19290 0.08996 0.00879 -0.02276 A10 -0.01521 0.01740 -0.00126 0.00026 -0.00232 A11 -0.03679 0.09927 -0.00218 0.01310 -0.01508 A12 0.00310 -0.03817 0.00232 0.00140 -0.00489 A13 0.00248 0.04134 -0.00384 0.00233 -0.01712 A14 0.00365 0.04514 0.00398 -0.01824 0.00264 D1 -0.00665 0.03735 0.00382 -0.00058 -0.00080 D2 0.00406 0.02375 -0.00215 -0.00043 0.00091 D3 0.00003 -0.01385 -0.00063 -0.00025 0.00000 D4 0.00174 0.00923 -0.00110 0.00043 0.00063 D5 0.00100 -0.00072 -0.00007 0.00006 0.00085 D6 -0.03820 0.01678 -0.00208 0.00314 0.00074 D7 -0.03530 0.07281 0.05012 -0.00140 -0.01297 D8 -0.01533 0.05296 -0.00944 -0.00138 -0.00066 D9 0.00150 -0.00203 0.00239 -0.00047 0.00221 D10 -0.06944 0.15158 0.05122 0.00267 -0.01163 D11 -0.00094 -0.00972 -0.00581 0.00081 -0.00205 D12 -0.00641 0.00438 0.00317 0.00786 0.00881 D13 0.00917 -0.01498 -0.00738 -0.01079 -0.00970 A1 A2 A3 A4 A5 A1 0.25912 A2 0.11691 0.28526 A3 -0.05815 -0.02094 0.64978 A4 -0.00139 0.00030 -0.02130 0.26452 A5 -0.00544 -0.00504 0.03374 0.09150 0.26288 A6 0.00454 0.02305 0.13916 -0.02206 0.00606 A7 0.02375 0.01109 -0.17796 0.02157 0.01310 A8 -0.08009 -0.05106 0.40808 0.00329 -0.00042 A9 -0.02889 -0.04731 -0.04325 0.01546 -0.00609 A10 -0.00195 -0.00264 -0.00750 -0.00342 0.00263 A11 -0.00218 0.00942 -0.00898 -0.00068 -0.00374 A12 0.00014 0.00078 0.00203 -0.00091 0.00057 A13 -0.00217 -0.00287 -0.00945 0.00011 0.00024 A14 0.00028 0.00062 0.00527 -0.00005 -0.00015 D1 -0.02525 -0.05834 -0.09718 -0.00172 0.00128 D2 0.03610 -0.03160 -0.11327 -0.00212 -0.00080 D3 0.00199 0.00230 0.00185 -0.01384 -0.05140 D4 -0.00409 -0.00116 -0.00789 0.05018 0.01885 D5 0.00481 -0.01077 -0.03111 -0.00459 0.00412 D6 -0.00047 -0.00110 -0.00213 -0.00099 0.00403 D7 -0.01447 -0.05644 -0.02447 -0.01174 0.01942 D8 0.01549 -0.04297 -0.24395 0.00359 0.00173 D9 -0.00039 -0.00045 0.00074 -0.00046 0.00013 D10 -0.00804 -0.04142 -0.18965 0.00198 -0.00196 D11 0.00018 0.00113 0.00231 0.00096 0.00021 D12 -0.00260 -0.00019 -0.01363 0.00022 0.00003 D13 0.00210 -0.00292 -0.02283 -0.00025 0.00061 A6 A7 A8 A9 A10 A6 0.29826 A7 -0.00020 8.35242 A8 0.00211 -9.01091 10.70416 A9 -0.00146 -0.76379 1.24960 0.97690 A10 -0.00118 -0.03900 0.00826 0.00892 0.19541 A11 -0.00371 -0.12515 0.08533 0.21101 -0.00579 A12 0.00035 -0.01203 0.00843 -0.01146 -0.00641 A13 0.00071 0.02687 -0.05627 -0.06193 -0.00066 A14 -0.00075 -0.00938 -0.03606 -0.03795 -0.00196 D1 -0.00060 -0.02305 -0.15584 -0.08598 -0.00240 D2 0.00103 0.03063 -0.07584 0.07817 0.00063 D3 -0.00879 0.00759 0.07638 0.02875 -0.00738 D4 -0.00457 -0.00981 -0.05850 -0.00887 -0.00684 D5 -0.02715 -0.00410 0.00222 -0.00136 0.00015 D6 -0.00068 -0.06303 0.08366 -0.07389 0.06623 D7 0.00225 -0.24741 0.52013 0.27559 -0.06651 D8 0.00463 0.20872 -0.25878 -0.05129 0.04793 D9 0.00017 -0.10537 0.12683 -0.02442 -0.00483 D10 0.00182 -0.33630 0.56718 0.30367 -0.02828 D11 -0.00030 -0.02256 0.02335 -0.00351 -0.02616 D12 0.00059 -0.02835 -0.05007 -0.17035 -0.00127 D13 0.00102 0.06651 0.08828 0.12576 0.00630 A11 A12 A13 A14 D1 A11 0.65145 A12 0.14070 0.29818 A13 -0.00384 0.00590 0.26214 A14 -0.01596 -0.02232 0.09043 0.26332 D1 -0.01758 -0.00101 -0.00020 0.00004 0.15270 D2 -0.03774 -0.00157 0.00214 -0.00172 0.10839 D3 0.00726 -0.00071 0.00143 0.00239 0.00162 D4 -0.00209 -0.00074 -0.00200 -0.00209 -0.00170 D5 -0.00160 0.00030 -0.00011 -0.00079 0.01699 D6 0.04876 -0.00724 0.01084 0.00246 0.00069 D7 -0.24382 0.00374 -0.01705 -0.04231 -0.03764 D8 -0.21946 -0.02820 0.02887 -0.04094 0.05888 D9 -0.00038 0.01794 0.00014 0.00107 0.00046 D10 -0.06057 -0.03329 -0.00422 -0.05649 -0.02075 D11 0.03125 0.02715 -0.00400 0.00464 -0.00028 D12 -0.10361 0.00451 -0.02040 -0.05181 -0.00413 D13 -0.00391 0.00892 0.05288 0.01504 0.00637 D2 D3 D4 D5 D6 D2 0.22494 D3 -0.00426 0.15177 D4 -0.00158 -0.03167 0.13628 D5 0.03695 -0.01957 -0.01552 0.09907 D6 0.00060 0.00019 -0.00238 0.00020 0.88335 D7 0.16846 -0.07488 -0.07053 -0.00466 -0.87975 D8 0.18397 -0.00881 0.00491 -0.00277 0.25340 D9 -0.00023 0.00055 -0.00318 -0.00099 0.22374 D10 0.09584 0.01531 -0.00790 -0.00229 0.01550 D11 0.00011 -0.00050 -0.00001 -0.00177 0.00253 D12 0.00144 0.00238 -0.00149 -0.00004 -0.00402 D13 0.01296 -0.00275 0.00131 -0.00053 0.00046 D7 D8 D9 D10 D11 D7 1.56552 D8 0.16797 0.94160 D9 -0.21831 -0.14038 0.26449 D10 0.27323 0.41696 0.00826 0.63712 D11 0.00090 -0.00015 0.00330 -0.05873 0.09906 D12 -0.01677 0.05411 -0.00200 -0.02162 -0.01563 D13 0.11601 0.12870 0.00068 0.21896 -0.01936 D12 D13 D12 0.13766 D13 -0.03330 0.15387 ANGLE THETA= 148.56013 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 44 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04749 -0.00032 0.00000 -0.00054 -0.00054 2.04695 B2 2.04578 0.00042 0.00000 0.00071 0.00071 2.04649 B3 2.83012 -0.00005 0.00000 -0.00003 -0.00003 2.83009 B4 2.49399 -0.00012 0.00000 -0.00014 -0.00014 2.49385 B5 2.02405 -0.00059 0.00000 -0.00096 -0.00096 2.02309 B6 2.02907 0.00041 0.00000 0.00068 0.00068 2.02975 B7 2.03236 0.00023 0.00000 0.00039 0.00039 2.03275 B8 5.44327 -0.00054 0.00000 -0.00086 -0.00086 5.44241 B9 4.73197 0.00022 0.00000 0.00013 0.00013 4.73210 B10 2.49390 0.00006 0.00000 -0.00006 -0.00006 2.49384 B11 2.02400 -0.00054 0.00000 -0.00091 -0.00091 2.02309 B12 2.83012 -0.00001 0.00000 -0.00003 -0.00003 2.83009 B13 2.03202 0.00038 0.00000 0.00066 0.00066 2.03268 B14 2.04667 0.00006 0.00000 0.00010 0.00010 2.04677 B15 2.04734 -0.00032 0.00000 -0.00052 -0.00052 2.04682 A1 1.89383 0.00001 0.00000 0.00002 0.00002 1.89385 A2 1.94601 -0.00002 0.00000 -0.00007 -0.00007 1.94594 A3 2.12708 -0.00006 0.00000 0.00000 0.00000 2.12708 A4 2.12867 0.00007 0.00000 0.00014 0.00014 2.12881 A5 2.13290 -0.00001 0.00000 -0.00002 -0.00002 2.13288 A6 2.04094 -0.00004 0.00000 -0.00009 -0.00009 2.04085 A7 1.98588 -0.00095 0.00000 -0.00027 -0.00027 1.98561 A8 1.60858 0.00059 0.00000 0.00007 0.00007 1.60864 A9 1.60862 0.00011 0.00000 -0.00002 -0.00002 1.60860 A10 1.40680 0.00006 0.00000 0.00007 0.00007 1.40687 A11 2.12714 0.00009 0.00000 0.00006 0.00006 2.12720 A12 2.09158 -0.00002 0.00000 -0.00002 -0.00002 2.09155 A13 1.95666 0.00004 0.00000 0.00006 0.00006 1.95672 A14 1.94597 0.00002 0.00000 0.00000 0.00000 1.94598 D1 2.16349 0.00001 0.00000 -0.00002 -0.00002 2.16347 D2 0.73167 -0.00001 0.00000 -0.00001 -0.00001 0.73165 D3 -0.25436 -0.00007 0.00000 -0.00009 -0.00009 -0.25444 D4 2.93395 0.00007 0.00000 0.00007 0.00007 2.93402 D5 2.90923 -0.00001 0.00000 0.00000 0.00000 2.90923 D6 1.13882 0.00006 0.00000 0.00008 0.00008 1.13890 D7 1.14659 0.00005 0.00000 0.00005 0.00005 1.14664 D8 -0.97334 0.00011 0.00000 0.00002 0.00002 -0.97332 D9 1.15722 0.00000 0.00000 0.00003 0.00003 1.15724 D10 1.14656 0.00004 0.00000 0.00000 0.00000 1.14656 D11 -1.75605 -0.00002 0.00000 0.00001 0.00001 -1.75604 D12 -3.42385 -0.00001 0.00000 -0.00006 -0.00006 -3.42391 D13 0.73167 0.00003 0.00000 0.00011 0.00011 0.73177 Item Value Threshold Pt 30 Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in energy=-1.502252D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083198( 1) 3 3 H 1 1.082956( 2) 2 108.509( 16) 4 4 C 1 1.497620( 3) 3 111.494( 17) 2 123.958( 30) 0 5 5 C 4 1.319687( 4) 1 121.873( 18) 3 41.921( 31) 0 6 6 H 5 1.070575( 5) 4 121.972( 19) 1 -14.578( 32) 0 7 7 H 5 1.074097( 6) 4 122.205( 20) 1 168.107( 33) 0 8 8 H 4 1.075683( 7) 1 116.932( 21) 5 166.686( 34) 0 9 9 H 5 2.880000( 8) 4 113.767( 22) 1 65.254( 35) 0 10 10 C 5 2.504121( 9) 4 92.168( 23) 1 65.698( 36) 0 11 11 C 10 1.319681( 10) 5 92.166( 24) 4 -55.767( 37) 0 12 12 H 10 1.070574( 11) 5 80.608( 25) 4 66.305( 38) 0 13 13 C 11 1.497621( 12) 10 121.880( 26) 5 65.693( 39) 0 14 14 H 11 1.075650( 13) 10 119.837( 27) 5 -100.614( 40) 0 15 15 H 13 1.083104( 14) 11 112.112( 28) 10 -196.176( 41) 0 16 16 H 13 1.083131( 15) 11 111.496( 29) 10 41.928( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083198 3 1 0 1.026936 0.000000 -0.343797 4 6 0 -0.767455 1.155810 -0.563899 5 6 0 -0.640134 1.528804 -1.823359 6 1 0 0.167280 1.186143 -2.437197 7 1 0 -1.313888 2.226647 -2.284613 8 1 0 -1.584379 1.532432 0.025917 9 1 0 -1.572316 -0.432850 -3.714747 10 6 0 -1.639963 -0.610275 -2.657208 11 6 0 -0.750558 -1.337506 -2.007862 12 1 0 -2.497746 -0.194913 -2.169549 13 6 0 -0.695315 -1.369233 -0.511597 14 1 0 0.091237 -1.750093 -2.535286 15 1 0 -0.115322 -2.206271 -0.142693 16 1 0 -1.686899 -1.420521 -0.078813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083198 0.000000 3 H 1.082956 1.758099 0.000000 4 C 1.497620 2.153558 2.145735 0.000000 5 C 2.464072 3.345905 2.702862 1.319687 0.000000 6 H 2.715667 3.718615 2.555047 2.093775 1.070575 7 H 3.450175 4.245751 3.768842 2.099080 1.074097 8 H 2.204377 2.444677 3.050246 1.075683 2.076400 9 H 4.056955 5.067525 4.278641 3.619321 2.880000 10 C 3.181615 4.129474 3.582828 2.874417 2.504121 11 C 2.526613 3.450639 2.778043 2.881309 2.874364 12 H 3.314162 4.105738 3.974260 2.719646 2.557688 13 C 1.618639 2.213963 2.206604 2.526614 3.181569 14 H 3.082017 4.020520 2.956515 3.614968 3.434081 15 H 2.213886 2.526606 2.492554 3.450547 4.129267 16 H 2.206744 2.492745 3.074573 2.778159 3.582970 6 7 8 9 10 6 H 0.000000 7 H 1.816531 0.000000 8 H 3.042229 2.427684 0.000000 9 H 2.698049 3.030675 4.225523 0.000000 10 C 2.557665 2.879805 3.434159 1.074450 0.000000 11 C 2.719478 3.618994 3.614978 2.099320 1.319681 12 H 3.013522 2.697909 2.939053 1.816774 1.070574 13 C 3.313903 4.056669 3.082047 3.450523 2.464148 14 H 2.938858 4.225124 4.488031 2.427687 2.076321 15 H 4.105251 5.067064 4.020504 4.245871 3.345822 16 H 3.974249 4.278612 2.956587 3.769434 2.703114 11 12 13 14 15 11 C 0.000000 12 H 2.093879 0.000000 13 C 1.497621 2.715988 0.000000 14 H 1.075650 3.042233 2.204322 0.000000 15 H 2.153400 3.718824 1.083104 2.444436 0.000000 16 H 2.145893 2.555536 1.083131 3.050352 1.758220 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.5095 H2-C1-C4=112.1189 H3-C1-C4=111.4942 C1-C4-C5=121.8729 C4-C5-H6=121.9719 C4-C5-H7=122.2049 H6-C5-H7=115.7731 C1-C4-H8=116.932 C5-C4-H8=119.8417 C4-C5-H9=113.7671 H6-C5-H9= 69.4851 H7-C5-H9= 87.5628 C4-C5-C10= 92.1684 H6-C5-C10= 80.6065 H7-C5-C10= 99.2962 H9-C5-C10= 21.6029 C5-C10-C11= 92.1659 C5-C10-H12= 80.6078 C11-C10-H12=121.9829 C10-C11-C13=121.8797 C10-C11-H14=119.8372 C13-C11-H14=116.9295 C11-C13-H15=112.1118 C11-C13-H16=111.4962 H15-C13-H16=108.5145 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779187 1.226804 -0.220089 2 1 0 -1.250089 2.113557 0.186407 3 1 0 -0.819279 1.281029 -1.300943 4 6 0 -1.411163 -0.031467 0.290033 5 6 0 -1.215908 -1.197029 -0.297260 6 1 0 -0.796050 -1.273819 -1.279072 7 1 0 -1.506132 -2.124387 0.160409 8 1 0 -1.848758 0.006512 1.271951 9 1 0 1.507484 -2.123791 -0.160703 10 6 0 1.216613 -1.196375 0.297266 11 6 0 1.411166 -0.030669 -0.289963 12 1 0 0.796824 -1.273674 1.279065 13 6 0 0.778459 1.227277 0.220058 14 1 0 1.848747 0.007541 -1.271842 15 1 0 1.248829 2.114115 -0.186618 16 1 0 0.818548 1.281675 1.301078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5702170 3.8729240 2.4028219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8388623103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.665084644 A.U. after 9 cycles Convg = 0.1724D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003101718 -0.007079771 -0.003756877 2 1 0.000008551 -0.000356918 -0.000355515 3 1 -0.000171773 -0.000260077 -0.000338670 4 6 -0.000491762 0.000779486 0.001031319 5 6 0.008094408 0.019798700 0.008650006 6 1 -0.000136136 0.000925724 0.000224020 7 1 0.001335870 0.002852950 0.001420095 8 1 0.000384985 0.000352174 0.000563864 9 1 -0.001188567 -0.003136895 -0.000751095 10 6 -0.007830801 -0.020109379 -0.008280692 11 6 0.000679885 -0.001065801 -0.000508336 12 1 -0.000052579 -0.000648921 -0.000701781 13 6 0.002472122 0.007829525 0.002547462 14 1 -0.000088884 -0.000760506 0.000116479 15 1 -0.000062853 0.000418310 0.000194494 16 1 0.000149253 0.000461397 -0.000054773 ------------------------------------------------------------------- Cartesian Forces: Max 0.020109379 RMS 0.005094624 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000356( 1) 3 H 1 -0.000055( 2) 2 -0.000018( 16) 4 C 1 0.002591( 3) 3 -0.000190( 17) 2 0.000693( 30) 0 5 C 4 -0.000545( 4) 1 -0.011789( 18) 3 -0.000509( 31) 0 6 H 5 -0.000527( 5) 4 0.000749( 19) 1 -0.001226( 32) 0 7 H 5 0.000406( 6) 4 -0.001526( 20) 1 0.005750( 33) 0 8 H 4 0.000140( 7) 1 -0.000459( 21) 5 0.001306( 34) 0 9 H 5 0.003015( 8) 4 -0.008917( 22) 1 -0.001055( 35) 0 10 C 5 0.015970( 9) 4 -0.030845( 23) 1 -0.025405( 36) 0 11 C 10 -0.000541( 10) 5 -0.034996( 24) 4 0.004537( 37) 0 12 H 10 -0.000529( 11) 5 0.001482( 25) 4 0.000630( 38) 0 13 C 11 0.002595( 12) 10 -0.011206( 26) 5 -0.020780( 39) 0 14 H 11 0.000165( 13) 10 0.000784( 27) 5 -0.001148( 40) 0 15 H 13 -0.000291( 14) 11 0.000646( 28) 10 0.000342( 41) 0 16 H 13 -0.000180( 15) 11 0.000016( 29) 10 -0.000863( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.034996439 RMS 0.009690745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 30 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39042 B2 0.00580 0.39143 B3 0.00349 0.00390 0.48054 B4 0.00643 -0.00381 0.09385 0.51632 B5 -0.00151 0.00210 0.00215 0.01487 0.39487 B6 0.00204 -0.00215 -0.00104 0.00015 0.00339 B7 0.00227 -0.00187 0.00452 0.00559 0.00000 B8 -0.00350 0.00135 0.00839 0.00053 0.00128 B9 -0.00010 0.00503 -0.01261 0.03036 -0.01213 B10 0.00492 -0.00428 0.02505 -0.07766 0.01043 B11 -0.00332 0.00375 0.00702 -0.00028 0.00078 B12 -0.00251 0.00029 -0.07170 0.02640 0.00106 B13 0.00205 -0.00244 -0.00294 -0.00145 0.00077 B14 0.00040 0.00090 -0.00131 -0.00223 0.00083 B15 -0.00006 0.00079 -0.00151 0.00897 -0.00319 A1 0.00278 0.02079 -0.02956 -0.02168 -0.00067 A2 -0.01684 0.01842 0.01293 -0.01281 0.00386 A3 0.01281 -0.00485 0.14009 0.07999 -0.00572 A4 -0.00082 0.00209 -0.00563 0.04275 0.00144 A5 0.00143 0.00024 0.00782 0.03929 -0.01866 A6 -0.00169 0.00497 0.03982 -0.03701 -0.00431 A7 -0.00188 0.00118 0.01908 0.01790 0.01617 A8 0.00592 0.01680 0.17639 -0.06847 -0.03307 A9 0.00221 0.01734 0.14511 -0.21455 -0.02071 A10 0.00158 -0.00168 0.01602 -0.02038 0.00158 A11 0.00390 0.00031 -0.00824 -0.08764 0.00211 A12 0.00023 -0.00005 0.00149 -0.00117 0.00024 A13 -0.00032 -0.00050 0.01252 -0.00138 0.00083 A14 0.00041 -0.00053 0.00327 -0.00307 0.00133 D1 0.00890 -0.00106 0.02359 -0.03489 0.00061 D2 -0.00345 -0.00153 -0.01160 -0.02919 -0.00424 D3 -0.00087 0.00275 -0.01588 0.02664 0.01067 D4 0.00123 -0.00070 0.01125 -0.01547 -0.00708 D5 -0.00030 0.00032 -0.00240 0.01008 0.00187 D6 -0.00052 0.00230 0.00298 -0.01027 -0.00458 D7 -0.00161 0.00620 0.14979 -0.04411 -0.01658 D8 -0.00684 0.00421 0.04172 -0.04187 -0.01213 D9 0.00001 -0.00022 -0.00009 -0.00306 -0.00017 D10 -0.00204 0.01157 0.09110 -0.14452 -0.01466 D11 0.00007 -0.00089 0.00102 0.00028 -0.00098 D12 0.00131 -0.00207 0.03661 0.00567 0.00344 D13 -0.00172 0.00191 -0.01268 -0.00073 -0.00295 B6 B7 B8 B9 B10 B6 0.39261 B7 0.00092 0.38813 B8 -0.00099 -0.00403 0.13029 B9 0.01178 0.01102 -0.06222 0.19762 B10 -0.00405 -0.00061 -0.00572 0.04313 0.52230 B11 -0.00007 0.00032 0.00533 -0.02014 0.00408 B12 -0.00182 -0.00214 0.00859 -0.01187 0.09146 B13 -0.00040 -0.00100 -0.00519 0.01633 0.00520 B14 -0.00004 -0.00003 -0.00044 0.00313 -0.00014 B15 0.00187 0.00214 0.00190 -0.00807 0.00947 A1 -0.00244 0.00029 -0.00110 -0.00239 -0.00107 A2 -0.00417 0.00496 0.00088 -0.00616 -0.00214 A3 0.01178 -0.01681 -0.00249 0.04557 -0.08197 A4 -0.01890 0.00423 -0.00300 -0.00498 0.00047 A5 0.00240 -0.00226 -0.00242 -0.00436 -0.00273 A6 0.00127 0.00113 0.00070 -0.00114 0.00074 A7 -0.00025 0.00897 0.83236 -0.24591 0.03073 A8 0.03191 0.02879 -0.86304 0.58848 -0.21393 A9 0.03451 0.03735 -0.02911 0.36464 -0.08057 A10 -0.00101 0.00074 0.00304 0.03440 -0.04256 A11 0.00408 0.00641 -0.00632 0.05338 0.11904 A12 0.00008 0.00038 -0.00205 0.00032 0.03858 A13 -0.00115 -0.00101 -0.00088 -0.00487 -0.00663 A14 -0.00136 -0.00148 -0.00108 -0.00657 -0.00549 D1 0.00114 0.00000 0.00069 -0.01609 0.00474 D2 0.00033 -0.00082 -0.00049 0.01911 0.00442 D3 0.01177 0.00159 0.00470 -0.03835 0.01755 D4 -0.00997 -0.00193 -0.00265 0.01825 -0.00712 D5 -0.00086 0.00615 -0.00054 -0.00142 -0.00033 D6 0.00270 0.00391 -0.02727 0.01631 0.05188 D7 0.01674 0.01869 0.00083 0.15695 -0.19845 D8 0.00433 0.00299 -0.00698 0.00253 -0.04384 D9 -0.00052 -0.00052 -0.00268 -0.00342 0.03325 D10 0.01815 0.02111 -0.01161 0.13766 -0.03628 D11 0.00010 0.00020 0.00831 -0.00784 0.00169 D12 -0.00163 -0.00073 0.00219 -0.01579 -0.03541 D13 0.00018 -0.00024 -0.00172 0.03438 0.00529 B11 B12 B13 B14 B15 B11 0.39634 B12 0.00831 0.47956 B13 -0.00010 0.00309 0.38725 B14 -0.00111 0.00440 0.00133 0.39203 B15 -0.00070 0.00251 0.00209 0.00453 0.39012 A1 0.00298 0.01414 -0.00253 0.00031 0.00044 A2 0.00434 0.00489 -0.00356 0.00001 0.00191 A3 -0.01754 -0.00968 0.01007 -0.00008 0.00496 A4 0.00289 -0.00284 -0.00185 0.00019 -0.00025 A5 0.00041 -0.00008 -0.00034 -0.00010 0.00010 A6 0.00020 -0.00152 -0.00013 -0.00026 0.00044 A7 0.00882 0.01805 0.01912 0.00693 -0.02141 A8 -0.10962 0.11846 0.03895 -0.00774 0.02806 A9 -0.10135 0.21147 0.05661 0.00114 0.00680 A10 -0.01284 0.01852 -0.00297 -0.00017 -0.00075 A11 -0.02035 0.10363 -0.01365 0.01081 -0.00544 A12 0.00382 -0.03792 0.00181 0.00129 -0.00444 A13 0.00212 0.04155 -0.00363 0.00232 -0.01722 A14 0.00464 0.04526 0.00331 -0.01835 0.00317 D1 -0.00245 0.03784 0.00097 -0.00105 0.00144 D2 0.00076 0.02330 0.00010 -0.00005 -0.00087 D3 -0.00171 -0.01462 0.00062 0.00005 -0.00113 D4 0.00366 0.00977 -0.00245 0.00016 0.00176 D5 0.00109 -0.00069 -0.00013 0.00005 0.00091 D6 -0.04434 0.01854 0.00176 0.00336 -0.00166 D7 -0.01230 0.08008 0.03391 -0.00482 0.00094 D8 -0.02500 0.05199 -0.00289 -0.00033 -0.00577 D9 -0.00065 -0.00141 0.00374 -0.00039 0.00136 D10 -0.05110 0.16047 0.03790 -0.00063 0.00055 D11 -0.00076 -0.00974 -0.00593 0.00080 -0.00197 D12 -0.00101 0.00469 -0.00045 0.00732 0.01158 D13 0.00161 -0.01559 -0.00229 -0.01000 -0.01364 A1 A2 A3 A4 A5 A1 0.25908 A2 0.11684 0.28530 A3 -0.05752 -0.02028 0.64161 A4 -0.00134 0.00021 -0.02161 0.26468 A5 -0.00535 -0.00510 0.03287 0.09165 0.26299 A6 0.00445 0.02306 0.14003 -0.02214 0.00603 A7 0.00751 0.01569 -0.01169 0.00207 0.00305 A8 -0.06030 -0.05410 0.20006 0.02380 0.00798 A9 -0.02520 -0.04575 -0.08658 0.01658 -0.00773 A10 -0.00171 -0.00257 -0.01018 -0.00331 0.00256 A11 -0.00143 0.01005 -0.01843 -0.00085 -0.00454 A12 0.00019 0.00081 0.00146 -0.00090 0.00054 A13 -0.00211 -0.00289 -0.01005 0.00020 0.00029 A14 0.00029 0.00066 0.00508 -0.00010 -0.00021 D1 -0.02522 -0.05815 -0.09793 -0.00192 0.00101 D2 0.03605 -0.03174 -0.11252 -0.00198 -0.00059 D3 0.00183 0.00225 0.00366 -0.01390 -0.05135 D4 -0.00400 -0.00109 -0.00908 0.05017 0.01876 D5 0.00481 -0.01076 -0.03116 -0.00459 0.00411 D6 0.00011 -0.00146 -0.00761 -0.00005 0.00468 D7 -0.01312 -0.05560 -0.04079 -0.01167 0.01842 D8 0.01545 -0.04339 -0.24265 0.00410 0.00237 D9 -0.00019 -0.00057 -0.00116 -0.00013 0.00036 D10 -0.00618 -0.04086 -0.21090 0.00283 -0.00244 D11 0.00017 0.00114 0.00240 0.00094 0.00019 D12 -0.00264 0.00006 -0.01375 -0.00012 -0.00035 D13 0.00210 -0.00326 -0.02219 0.00019 0.00112 A6 A7 A8 A9 A10 A6 0.29824 A7 -0.00066 8.86624 A8 0.00527 -9.06618 10.12676 A9 0.00130 -0.29946 0.60572 0.79178 A10 -0.00103 -0.01542 -0.02592 -0.00199 0.19477 A11 -0.00283 0.03876 -0.12405 0.16390 -0.00867 A12 0.00039 -0.00478 -0.00130 -0.01402 -0.00656 A13 0.00070 0.02321 -0.05409 -0.06341 -0.00073 A14 -0.00071 0.00054 -0.04756 -0.03961 -0.00207 D1 -0.00040 0.01886 -0.20425 -0.09281 -0.00286 D2 0.00087 -0.00231 -0.03728 0.08405 0.00102 D3 -0.00890 -0.00970 0.10097 0.03627 -0.00694 D4 -0.00447 0.00931 -0.08319 -0.01463 -0.00719 D5 -0.02715 -0.00318 0.00105 -0.00161 0.00013 D6 -0.00086 -0.12452 0.13449 -0.08443 0.06580 D7 0.00352 -0.01815 0.21780 0.20005 -0.07105 D8 0.00418 0.11211 -0.14846 -0.03686 0.04892 D9 0.00010 -0.12693 0.14471 -0.02806 -0.00498 D10 0.00297 -0.15385 0.30122 0.21774 -0.03327 D11 -0.00030 -0.02073 0.02159 -0.00344 -0.02616 D12 0.00083 0.02555 -0.10974 -0.17650 -0.00172 D13 0.00068 -0.00897 0.17331 0.13585 0.00701 A11 A12 A13 A14 D1 A11 0.64070 A12 0.14008 0.29815 A13 -0.00442 0.00588 0.26216 A14 -0.01622 -0.02234 0.09039 0.26333 D1 -0.01864 -0.00109 -0.00036 0.00006 0.15282 D2 -0.03674 -0.00150 0.00227 -0.00173 0.10834 D3 0.00921 -0.00061 0.00149 0.00246 0.00192 D4 -0.00344 -0.00082 -0.00206 -0.00213 -0.00184 D5 -0.00166 0.00030 -0.00012 -0.00079 0.01698 D6 0.04368 -0.00743 0.01114 0.00206 -0.00100 D7 -0.26196 0.00271 -0.01783 -0.04285 -0.03984 D8 -0.21743 -0.02803 0.02925 -0.04102 0.05852 D9 -0.00215 0.01788 0.00024 0.00093 -0.00012 D10 -0.08334 -0.03449 -0.00477 -0.05738 -0.02441 D11 0.03132 0.02715 -0.00401 0.00465 -0.00025 D12 -0.10413 0.00444 -0.02062 -0.05174 -0.00379 D13 -0.00270 0.00904 0.05318 0.01496 0.00600 D2 D3 D4 D5 D6 D2 0.22495 D3 -0.00452 0.15147 D4 -0.00145 -0.03143 0.13612 D5 0.03695 -0.01956 -0.01553 0.09907 D6 0.00189 0.00053 -0.00295 0.00017 0.88736 D7 0.17043 -0.07177 -0.07278 -0.00476 -0.88613 D8 0.18416 -0.00945 0.00519 -0.00276 0.25739 D9 0.00021 0.00067 -0.00338 -0.00100 0.22514 D10 0.09893 0.01877 -0.01067 -0.00241 0.01234 D11 0.00009 -0.00051 -0.00001 -0.00177 0.00243 D12 0.00122 0.00266 -0.00158 -0.00004 -0.00639 D13 0.01319 -0.00320 0.00149 -0.00053 0.00366 D7 D8 D9 D10 D11 D7 1.53564 D8 0.17243 0.94265 D9 -0.22052 -0.13900 0.26498 D10 0.23738 0.42485 0.00718 0.59788 D11 0.00098 -0.00023 0.00326 -0.05873 0.09907 D12 -0.01837 0.05320 -0.00282 -0.02524 -0.01558 D13 0.11894 0.12971 0.00179 0.22464 -0.01942 D12 D13 D12 0.13834 D13 -0.03412 0.15482 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.85903 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 44 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04695 0.00000 0.00002 -0.00002 0.00000 2.04695 B2 2.04649 -0.00001 -0.00003 0.00002 -0.00001 2.04647 B3 2.83009 -0.00002 0.00000 -0.00005 -0.00005 2.83004 B4 2.49385 0.00006 0.00001 0.00007 0.00008 2.49393 B5 2.02309 0.00002 0.00004 -0.00002 0.00003 2.02312 B6 2.02975 -0.00002 -0.00003 0.00000 -0.00003 2.02972 B7 2.03275 -0.00001 -0.00002 0.00000 -0.00002 2.03273 B8 5.44241 0.00005 0.00002 0.00008 0.00010 5.44251 B9 4.73210 0.00000 -0.00002 0.00000 -0.00002 4.73208 B10 2.49384 0.00005 0.00000 0.00008 0.00008 2.49392 B11 2.02309 0.00003 0.00004 0.00001 0.00005 2.02314 B12 2.83009 -0.00002 0.00000 -0.00005 -0.00005 2.83005 B13 2.03268 -0.00002 -0.00003 0.00000 -0.00003 2.03265 B14 2.04677 0.00000 0.00000 0.00001 0.00000 2.04677 B15 2.04682 0.00000 0.00002 -0.00003 -0.00001 2.04681 A1 1.89385 0.00000 0.00000 0.00002 0.00002 1.89387 A2 1.94594 0.00001 0.00000 0.00003 0.00004 1.94598 A3 2.12708 0.00001 0.00000 0.00000 0.00000 2.12709 A4 2.12881 -0.00002 -0.00001 -0.00003 -0.00004 2.12877 A5 2.13288 -0.00001 0.00000 -0.00002 -0.00002 2.13286 A6 2.04085 0.00000 0.00000 0.00001 0.00002 2.04086 A7 1.98561 0.00005 0.00002 0.00000 0.00001 1.98562 A8 1.60864 -0.00002 0.00000 0.00000 0.00000 1.60864 A9 1.60860 0.00002 0.00000 0.00000 0.00000 1.60860 A10 1.40687 0.00002 0.00000 0.00004 0.00004 1.40691 A11 2.12720 0.00000 0.00000 0.00000 0.00000 2.12720 A12 2.09155 0.00000 0.00000 -0.00001 -0.00001 2.09154 A13 1.95672 0.00000 0.00000 0.00002 0.00002 1.95674 A14 1.94598 0.00001 0.00000 0.00003 0.00003 1.94601 D1 2.16347 0.00003 0.00000 0.00011 0.00012 2.16359 D2 0.73165 -0.00002 0.00000 -0.00007 -0.00007 0.73159 D3 -0.25444 -0.00001 0.00000 -0.00004 -0.00003 -0.25448 D4 2.93402 0.00003 0.00000 0.00008 0.00008 2.93410 D5 2.90923 0.00000 0.00000 0.00001 0.00001 2.90923 D6 1.13890 -0.00001 0.00000 0.00000 -0.00001 1.13889 D7 1.14664 0.00001 0.00000 0.00001 0.00001 1.14665 D8 -0.97332 0.00000 0.00000 0.00001 0.00001 -0.97331 D9 1.15724 -0.00001 0.00000 -0.00001 -0.00001 1.15723 D10 1.14656 0.00001 0.00000 0.00002 0.00002 1.14658 D11 -1.75604 0.00000 0.00000 0.00000 0.00000 -1.75604 D12 -3.42391 0.00003 0.00001 0.00006 0.00007 -3.42384 D13 0.73177 -0.00004 0.00000 -0.00010 -0.00010 0.73167 Item Value Threshold Pt 30 Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in energy=-5.353980D-09 Optimization completed. -- Optimized point # 30 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0832 -DE/DX = -0.0004 ! ! B2 1.0829 -DE/DX = -0.0001 ! ! B3 1.4976 -DE/DX = 0.0026 ! ! B4 1.3197 -DE/DX = -0.0005 ! ! B5 1.0706 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.8801 -DE/DX = 0.003 ! ! B9 2.5041 -DE/DX = 0.016 ! ! B10 1.3197 -DE/DX = -0.0005 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.4976 -DE/DX = 0.0026 ! ! B13 1.0756 -DE/DX = 0.0002 ! ! B14 1.0831 -DE/DX = -0.0003 ! ! B15 1.0831 -DE/DX = -0.0002 ! ! A1 108.5106 -DE/DX = 0.0 ! ! A2 111.4963 -DE/DX = -0.0002 ! ! A3 121.8731 -DE/DX = -0.0118 ! ! A4 121.9698 -DE/DX = 0.0007 ! ! A5 122.2037 -DE/DX = -0.0015 ! ! A6 116.9329 -DE/DX = -0.0005 ! ! A7 113.7678 -DE/DX = -0.0089 ! ! A8 92.1684 -DE/DX = -0.0308 ! ! A9 92.1661 -DE/DX = -0.035 ! ! A10 80.6102 -DE/DX = 0.0015 ! ! A11 121.8794 -DE/DX = -0.0112 ! ! A12 119.8367 -DE/DX = 0.0008 ! ! A13 112.1127 -DE/DX = 0.0006 ! ! A14 111.4981 -DE/DX = 0.0 ! ! D1 123.9644 -DE/DX = 0.0007 ! ! D2 41.9168 -DE/DX = -0.0005 ! ! D3 -14.5805 -DE/DX = -0.0012 ! ! D4 168.1115 -DE/DX = 0.0058 ! ! D5 166.6869 -DE/DX = 0.0013 ! ! D6 65.2535 -DE/DX = -0.0011 ! ! D7 65.6981 -DE/DX = -0.0254 ! ! D8 -55.7665 -DE/DX = 0.0045 ! ! D9 66.3045 -DE/DX = 0.0006 ! ! D10 65.6944 -DE/DX = -0.0208 ! ! D11 -100.6137 -DE/DX = -0.0011 ! ! D12 -196.1716 -DE/DX = 0.0003 ! ! D13 41.9217 -DE/DX = -0.0009 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.55355 NET REACTION COORDINATE UP TO THIS POINT = 2.99670 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083013( 1) 3 3 H 1 1.083363( 2) 2 108.444( 16) 4 4 C 1 1.498706( 3) 3 111.399( 17) 2 123.723( 30) 0 5 5 C 4 1.319357( 4) 1 121.968( 18) 3 41.690( 31) 0 6 6 H 5 1.070180( 5) 4 121.970( 19) 1 -13.941( 32) 0 7 7 H 5 1.074362( 6) 4 122.201( 20) 1 168.389( 33) 0 8 8 H 4 1.075838( 7) 1 116.915( 21) 5 167.129( 34) 0 9 9 H 5 2.902503( 8) 4 113.186( 22) 1 65.294( 35) 0 10 10 C 5 2.521994( 9) 4 91.809( 23) 1 65.746( 36) 0 11 11 C 10 1.319403( 10) 5 91.802( 24) 4 -55.751( 37) 0 12 12 H 10 1.070235( 11) 5 80.300( 25) 4 66.390( 38) 0 13 13 C 11 1.498709( 12) 10 121.976( 26) 5 65.741( 39) 0 14 14 H 11 1.075915( 13) 10 119.849( 27) 5 -101.019( 40) 0 15 15 H 13 1.083259( 14) 11 112.008( 28) 10 -196.625( 41) 0 16 16 H 13 1.082913( 15) 11 111.404( 29) 10 41.696( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083013 3 1 0 1.027712 0.000000 -0.342758 4 6 0 -0.763827 1.160592 -0.561883 5 6 0 -0.631077 1.541882 -1.817948 6 1 0 0.172759 1.195067 -2.433458 7 1 0 -1.300015 2.246824 -2.276025 8 1 0 -1.578818 1.539391 0.029495 9 1 0 -1.572964 -0.438797 -3.719074 10 6 0 -1.639716 -0.610235 -2.661448 11 6 0 -0.748958 -1.332190 -2.008640 12 1 0 -2.494629 -0.189134 -2.174416 13 6 0 -0.694875 -1.361896 -0.511202 14 1 0 0.092056 -1.748822 -2.534669 15 1 0 -0.117876 -2.201250 -0.142410 16 1 0 -1.687303 -1.412617 -0.080836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083013 0.000000 3 H 1.083363 1.757559 0.000000 4 C 1.498706 2.153158 2.145834 0.000000 5 C 2.465886 3.345330 2.702807 1.319357 0.000000 6 H 2.716569 3.718010 2.555417 2.093125 1.070180 7 H 3.452325 4.245161 3.768826 2.098971 1.074362 8 H 2.205281 2.443827 3.049967 1.075838 2.076359 9 H 4.061806 5.072159 4.284340 3.630510 2.902503 10 C 3.185021 4.133042 3.586625 2.882912 2.521994 11 C 2.523946 3.448766 2.776049 2.882237 2.882802 12 H 3.314669 4.107284 3.974623 2.723545 2.568328 13 C 1.612123 2.208876 2.202372 2.523939 3.184899 14 H 3.080812 4.019263 2.956062 3.617888 3.444611 15 H 2.208999 2.522114 2.489581 3.448941 4.133018 16 H 2.202047 2.489382 3.071709 2.775900 3.586396 6 7 8 9 10 6 H 0.000000 7 H 1.816601 0.000000 8 H 3.041828 2.427677 0.000000 9 H 2.714751 3.060956 4.238518 0.000000 10 C 2.568299 2.902883 3.444673 1.073508 0.000000 11 C 2.723428 3.631046 3.617823 2.098266 1.319403 12 H 3.016301 2.715017 2.946817 1.815975 1.070235 13 C 3.314501 4.062469 3.080775 3.451608 2.466024 14 H 2.946734 4.239097 4.492116 2.427194 2.076411 15 H 4.107108 5.072980 4.019490 4.244531 3.345575 16 H 3.974252 4.284898 2.956060 3.768047 2.702895 11 12 13 14 15 11 C 0.000000 12 H 2.093185 0.000000 13 C 1.498709 2.716756 0.000000 14 H 1.075915 3.041931 2.205311 0.000000 15 H 2.153217 3.718415 1.083259 2.443699 0.000000 16 H 2.145551 2.555732 1.082913 3.049664 1.757508 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.4444 H2-C1-C4=112.0189 H3-C1-C4=111.3991 C1-C4-C5=121.9679 C4-C5-H6=121.97 C4-C5-H7=122.2012 H6-C5-H7=115.791 C1-C4-H8=116.9147 C5-C4-H8=119.8538 C4-C5-H9=113.1856 H6-C5-H9= 69.2605 H7-C5-H9= 88.0766 C4-C5-C10= 91.8085 H6-C5-C10= 80.2992 H7-C5-C10= 99.689 H9-C5-C10= 21.3815 C5-C10-C11= 91.802 C5-C10-H12= 80.3 C11-C10-H12=121.9672 C10-C11-C13=121.976 C10-C11-H14=119.8486 C13-C11-H14=116.9116 C11-C13-H15=112.0081 C11-C13-H16=111.4036 H15-C13-H16=108.4547 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775729 1.226724 0.218926 2 1 0 1.247059 2.113416 -0.186711 3 1 0 0.817857 1.280310 1.300143 4 6 0 1.411362 -0.030909 -0.291416 5 6 0 1.225301 -1.196545 0.297972 6 1 0 0.801552 -1.274955 1.277550 7 1 0 1.522399 -2.122711 -0.158322 8 1 0 1.850707 0.008981 -1.272646 9 1 0 -1.522138 -2.122067 0.158293 10 6 0 -1.225298 -1.196740 -0.297861 11 6 0 -1.411346 -0.030957 0.291341 12 1 0 -0.801533 -1.275282 -1.277482 13 6 0 -0.775759 1.226683 -0.219053 14 1 0 -1.850733 0.009022 1.272633 15 1 0 -1.247229 2.113455 0.186903 16 1 0 -0.817871 1.280299 -1.299817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715920 3.8568356 2.3971448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7352873345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.666193004 A.U. after 13 cycles Convg = 0.1871D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002345516 -0.005762648 -0.003670306 2 1 0.000038021 -0.000289945 -0.000139672 3 1 -0.000361168 -0.000210353 -0.000265989 4 6 -0.000404182 0.001030342 0.001185153 5 6 0.007381107 0.019206766 0.008601202 6 1 0.000138690 0.000866283 0.000040350 7 1 0.001429008 0.002646373 0.001509581 8 1 0.000457546 0.000298556 0.000500927 9 1 -0.001106845 -0.002970386 -0.001402644 10 6 -0.007178914 -0.019651776 -0.007362722 11 6 0.000643191 -0.001354639 -0.000656179 12 1 -0.000321348 -0.000568143 -0.000591537 13 6 0.002053411 0.006635882 0.001882091 14 1 -0.000226903 -0.000671020 0.000209198 15 1 -0.000119311 0.000386622 0.000153923 16 1 -0.000076786 0.000408087 0.000006627 ------------------------------------------------------------------- Cartesian Forces: Max 0.019651776 RMS 0.004841822 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000140( 1) 3 H 1 -0.000258( 2) 2 -0.000078( 16) 4 C 1 0.001962( 3) 3 -0.000258( 17) 2 0.000563( 30) 0 5 C 4 -0.000586( 4) 1 -0.010824( 18) 3 -0.000562( 31) 0 6 H 5 -0.000200( 5) 4 0.000791( 19) 1 -0.001305( 32) 0 7 H 5 0.000203( 6) 4 -0.001528( 20) 1 0.005624( 33) 0 8 H 4 0.000034( 7) 1 -0.000468( 21) 5 0.001276( 34) 0 9 H 5 0.003305( 8) 4 -0.005583( 22) 1 -0.001207( 35) 0 10 C 5 0.016859( 9) 4 -0.027170( 23) 1 -0.021538( 36) 0 11 C 10 -0.000633( 10) 5 -0.028010( 24) 4 0.004831( 37) 0 12 H 10 -0.000236( 11) 5 0.001583( 25) 4 0.000655( 38) 0 13 C 11 0.001961( 12) 10 -0.010245( 26) 5 -0.017281( 39) 0 14 H 11 -0.000020( 13) 10 0.000767( 27) 5 -0.001119( 40) 0 15 H 13 -0.000311( 14) 11 0.000570( 28) 10 0.000219( 41) 0 16 H 13 0.000054( 15) 11 -0.000053( 29) 10 -0.000783( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028010119 RMS 0.008326540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 31 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39042 B2 0.00580 0.39143 B3 0.00349 0.00390 0.48054 B4 0.00643 -0.00381 0.09385 0.51632 B5 -0.00151 0.00210 0.00215 0.01487 0.39487 B6 0.00204 -0.00215 -0.00104 0.00015 0.00339 B7 0.00227 -0.00187 0.00452 0.00559 0.00000 B8 -0.00350 0.00135 0.00839 0.00053 0.00128 B9 -0.00010 0.00503 -0.01261 0.03036 -0.01213 B10 0.00492 -0.00428 0.02505 -0.07766 0.01043 B11 -0.00332 0.00375 0.00702 -0.00028 0.00078 B12 -0.00251 0.00029 -0.07170 0.02640 0.00106 B13 0.00205 -0.00244 -0.00294 -0.00145 0.00077 B14 0.00040 0.00090 -0.00131 -0.00223 0.00083 B15 -0.00006 0.00079 -0.00151 0.00897 -0.00319 A1 0.00278 0.02079 -0.02956 -0.02168 -0.00067 A2 -0.01684 0.01842 0.01293 -0.01281 0.00386 A3 0.01281 -0.00485 0.14009 0.07999 -0.00572 A4 -0.00082 0.00209 -0.00563 0.04275 0.00144 A5 0.00143 0.00024 0.00782 0.03929 -0.01866 A6 -0.00169 0.00497 0.03982 -0.03701 -0.00431 A7 -0.00188 0.00118 0.01908 0.01790 0.01617 A8 0.00592 0.01680 0.17639 -0.06847 -0.03307 A9 0.00221 0.01734 0.14511 -0.21455 -0.02071 A10 0.00158 -0.00168 0.01602 -0.02038 0.00158 A11 0.00390 0.00031 -0.00824 -0.08764 0.00211 A12 0.00023 -0.00005 0.00149 -0.00117 0.00024 A13 -0.00032 -0.00050 0.01252 -0.00138 0.00083 A14 0.00041 -0.00053 0.00327 -0.00307 0.00133 D1 0.00890 -0.00106 0.02359 -0.03489 0.00061 D2 -0.00345 -0.00153 -0.01160 -0.02919 -0.00424 D3 -0.00087 0.00275 -0.01588 0.02664 0.01067 D4 0.00123 -0.00070 0.01125 -0.01547 -0.00708 D5 -0.00030 0.00032 -0.00240 0.01008 0.00187 D6 -0.00052 0.00230 0.00298 -0.01027 -0.00458 D7 -0.00161 0.00620 0.14979 -0.04411 -0.01658 D8 -0.00684 0.00421 0.04172 -0.04187 -0.01213 D9 0.00001 -0.00022 -0.00009 -0.00306 -0.00017 D10 -0.00204 0.01157 0.09110 -0.14452 -0.01466 D11 0.00007 -0.00089 0.00102 0.00028 -0.00098 D12 0.00131 -0.00207 0.03661 0.00567 0.00344 D13 -0.00172 0.00191 -0.01268 -0.00073 -0.00295 B6 B7 B8 B9 B10 B6 0.39261 B7 0.00092 0.38813 B8 -0.00099 -0.00403 0.13029 B9 0.01178 0.01102 -0.06222 0.19762 B10 -0.00405 -0.00061 -0.00572 0.04313 0.52230 B11 -0.00007 0.00032 0.00533 -0.02014 0.00408 B12 -0.00182 -0.00214 0.00859 -0.01187 0.09146 B13 -0.00040 -0.00100 -0.00519 0.01633 0.00520 B14 -0.00004 -0.00003 -0.00044 0.00313 -0.00014 B15 0.00187 0.00214 0.00190 -0.00807 0.00947 A1 -0.00244 0.00029 -0.00110 -0.00239 -0.00107 A2 -0.00417 0.00496 0.00088 -0.00616 -0.00214 A3 0.01178 -0.01681 -0.00249 0.04557 -0.08197 A4 -0.01890 0.00423 -0.00300 -0.00498 0.00047 A5 0.00240 -0.00226 -0.00242 -0.00436 -0.00273 A6 0.00127 0.00113 0.00070 -0.00114 0.00074 A7 -0.00025 0.00897 0.83236 -0.24591 0.03073 A8 0.03191 0.02879 -0.86304 0.58848 -0.21393 A9 0.03451 0.03735 -0.02911 0.36464 -0.08057 A10 -0.00101 0.00074 0.00304 0.03440 -0.04256 A11 0.00408 0.00641 -0.00632 0.05338 0.11904 A12 0.00008 0.00038 -0.00205 0.00032 0.03858 A13 -0.00115 -0.00101 -0.00088 -0.00487 -0.00663 A14 -0.00136 -0.00148 -0.00108 -0.00657 -0.00549 D1 0.00114 0.00000 0.00069 -0.01609 0.00474 D2 0.00033 -0.00082 -0.00049 0.01911 0.00442 D3 0.01177 0.00159 0.00470 -0.03835 0.01755 D4 -0.00997 -0.00193 -0.00265 0.01825 -0.00712 D5 -0.00086 0.00615 -0.00054 -0.00142 -0.00033 D6 0.00270 0.00391 -0.02727 0.01631 0.05188 D7 0.01674 0.01869 0.00083 0.15695 -0.19845 D8 0.00433 0.00299 -0.00698 0.00253 -0.04384 D9 -0.00052 -0.00052 -0.00268 -0.00342 0.03325 D10 0.01815 0.02111 -0.01161 0.13766 -0.03628 D11 0.00010 0.00020 0.00831 -0.00784 0.00169 D12 -0.00163 -0.00073 0.00219 -0.01579 -0.03541 D13 0.00018 -0.00024 -0.00172 0.03438 0.00529 B11 B12 B13 B14 B15 B11 0.39634 B12 0.00831 0.47956 B13 -0.00010 0.00309 0.38725 B14 -0.00111 0.00440 0.00133 0.39203 B15 -0.00070 0.00251 0.00209 0.00453 0.39012 A1 0.00298 0.01414 -0.00253 0.00031 0.00044 A2 0.00434 0.00489 -0.00356 0.00001 0.00191 A3 -0.01754 -0.00968 0.01007 -0.00008 0.00496 A4 0.00289 -0.00284 -0.00185 0.00019 -0.00025 A5 0.00041 -0.00008 -0.00034 -0.00010 0.00010 A6 0.00020 -0.00152 -0.00013 -0.00026 0.00044 A7 0.00882 0.01805 0.01912 0.00693 -0.02141 A8 -0.10962 0.11846 0.03895 -0.00774 0.02806 A9 -0.10135 0.21147 0.05661 0.00114 0.00680 A10 -0.01284 0.01852 -0.00297 -0.00017 -0.00075 A11 -0.02035 0.10363 -0.01365 0.01081 -0.00544 A12 0.00382 -0.03792 0.00181 0.00129 -0.00444 A13 0.00212 0.04155 -0.00363 0.00232 -0.01722 A14 0.00464 0.04526 0.00331 -0.01835 0.00317 D1 -0.00245 0.03784 0.00097 -0.00105 0.00144 D2 0.00076 0.02330 0.00010 -0.00005 -0.00087 D3 -0.00171 -0.01462 0.00062 0.00005 -0.00113 D4 0.00366 0.00977 -0.00245 0.00016 0.00176 D5 0.00109 -0.00069 -0.00013 0.00005 0.00091 D6 -0.04434 0.01854 0.00176 0.00336 -0.00166 D7 -0.01230 0.08008 0.03391 -0.00482 0.00094 D8 -0.02500 0.05199 -0.00289 -0.00033 -0.00577 D9 -0.00065 -0.00141 0.00374 -0.00039 0.00136 D10 -0.05110 0.16047 0.03790 -0.00063 0.00055 D11 -0.00076 -0.00974 -0.00593 0.00080 -0.00197 D12 -0.00101 0.00469 -0.00045 0.00732 0.01158 D13 0.00161 -0.01559 -0.00229 -0.01000 -0.01364 A1 A2 A3 A4 A5 A1 0.25908 A2 0.11684 0.28530 A3 -0.05752 -0.02028 0.64161 A4 -0.00134 0.00021 -0.02161 0.26468 A5 -0.00535 -0.00510 0.03287 0.09165 0.26299 A6 0.00445 0.02306 0.14003 -0.02214 0.00603 A7 0.00751 0.01569 -0.01169 0.00207 0.00305 A8 -0.06030 -0.05410 0.20006 0.02380 0.00798 A9 -0.02520 -0.04575 -0.08658 0.01658 -0.00773 A10 -0.00171 -0.00257 -0.01018 -0.00331 0.00256 A11 -0.00143 0.01005 -0.01843 -0.00085 -0.00454 A12 0.00019 0.00081 0.00146 -0.00090 0.00054 A13 -0.00211 -0.00289 -0.01005 0.00020 0.00029 A14 0.00029 0.00066 0.00508 -0.00010 -0.00021 D1 -0.02522 -0.05815 -0.09793 -0.00192 0.00101 D2 0.03605 -0.03174 -0.11252 -0.00198 -0.00059 D3 0.00183 0.00225 0.00366 -0.01390 -0.05135 D4 -0.00400 -0.00109 -0.00908 0.05017 0.01876 D5 0.00481 -0.01076 -0.03116 -0.00459 0.00411 D6 0.00011 -0.00146 -0.00761 -0.00005 0.00468 D7 -0.01312 -0.05560 -0.04079 -0.01167 0.01842 D8 0.01545 -0.04339 -0.24265 0.00410 0.00237 D9 -0.00019 -0.00057 -0.00116 -0.00013 0.00036 D10 -0.00618 -0.04086 -0.21090 0.00283 -0.00244 D11 0.00017 0.00114 0.00240 0.00094 0.00019 D12 -0.00264 0.00006 -0.01375 -0.00012 -0.00035 D13 0.00210 -0.00326 -0.02219 0.00019 0.00112 A6 A7 A8 A9 A10 A6 0.29824 A7 -0.00066 8.86624 A8 0.00527 -9.06618 10.12676 A9 0.00130 -0.29946 0.60572 0.79178 A10 -0.00103 -0.01542 -0.02592 -0.00199 0.19477 A11 -0.00283 0.03876 -0.12405 0.16390 -0.00867 A12 0.00039 -0.00478 -0.00130 -0.01402 -0.00656 A13 0.00070 0.02321 -0.05409 -0.06341 -0.00073 A14 -0.00071 0.00054 -0.04756 -0.03961 -0.00207 D1 -0.00040 0.01886 -0.20425 -0.09281 -0.00286 D2 0.00087 -0.00231 -0.03728 0.08405 0.00102 D3 -0.00890 -0.00970 0.10097 0.03627 -0.00694 D4 -0.00447 0.00931 -0.08319 -0.01463 -0.00719 D5 -0.02715 -0.00318 0.00105 -0.00161 0.00013 D6 -0.00086 -0.12452 0.13449 -0.08443 0.06580 D7 0.00352 -0.01815 0.21780 0.20005 -0.07105 D8 0.00418 0.11211 -0.14846 -0.03686 0.04892 D9 0.00010 -0.12693 0.14471 -0.02806 -0.00498 D10 0.00297 -0.15385 0.30122 0.21774 -0.03327 D11 -0.00030 -0.02073 0.02159 -0.00344 -0.02616 D12 0.00083 0.02555 -0.10974 -0.17650 -0.00172 D13 0.00068 -0.00897 0.17331 0.13585 0.00701 A11 A12 A13 A14 D1 A11 0.64070 A12 0.14008 0.29815 A13 -0.00442 0.00588 0.26216 A14 -0.01622 -0.02234 0.09039 0.26333 D1 -0.01864 -0.00109 -0.00036 0.00006 0.15282 D2 -0.03674 -0.00150 0.00227 -0.00173 0.10834 D3 0.00921 -0.00061 0.00149 0.00246 0.00192 D4 -0.00344 -0.00082 -0.00206 -0.00213 -0.00184 D5 -0.00166 0.00030 -0.00012 -0.00079 0.01698 D6 0.04368 -0.00743 0.01114 0.00206 -0.00100 D7 -0.26196 0.00271 -0.01783 -0.04285 -0.03984 D8 -0.21743 -0.02803 0.02925 -0.04102 0.05852 D9 -0.00215 0.01788 0.00024 0.00093 -0.00012 D10 -0.08334 -0.03449 -0.00477 -0.05738 -0.02441 D11 0.03132 0.02715 -0.00401 0.00465 -0.00025 D12 -0.10413 0.00444 -0.02062 -0.05174 -0.00379 D13 -0.00270 0.00904 0.05318 0.01496 0.00600 D2 D3 D4 D5 D6 D2 0.22495 D3 -0.00452 0.15147 D4 -0.00145 -0.03143 0.13612 D5 0.03695 -0.01956 -0.01553 0.09907 D6 0.00189 0.00053 -0.00295 0.00017 0.88736 D7 0.17043 -0.07177 -0.07278 -0.00476 -0.88613 D8 0.18416 -0.00945 0.00519 -0.00276 0.25739 D9 0.00021 0.00067 -0.00338 -0.00100 0.22514 D10 0.09893 0.01877 -0.01067 -0.00241 0.01234 D11 0.00009 -0.00051 -0.00001 -0.00177 0.00243 D12 0.00122 0.00266 -0.00158 -0.00004 -0.00639 D13 0.01319 -0.00320 0.00149 -0.00053 0.00366 D7 D8 D9 D10 D11 D7 1.53564 D8 0.17243 0.94265 D9 -0.22052 -0.13900 0.26498 D10 0.23738 0.42485 0.00718 0.59788 D11 0.00098 -0.00023 0.00326 -0.05873 0.09907 D12 -0.01837 0.05320 -0.00282 -0.02524 -0.01558 D13 0.11894 0.12971 0.00179 0.22464 -0.01942 D12 D13 D12 0.13834 D13 -0.03412 0.15482 ANGLE THETA= 145.51800 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 43 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04660 0.00020 0.00000 0.00033 0.00033 2.04692 B2 2.04726 -0.00024 0.00000 -0.00042 -0.00042 2.04684 B3 2.83214 -0.00010 0.00000 -0.00015 -0.00015 2.83199 B4 2.49322 0.00003 0.00000 0.00002 0.00002 2.49324 B5 2.02235 0.00034 0.00000 0.00056 0.00056 2.02291 B6 2.03025 -0.00021 0.00000 -0.00035 -0.00035 2.02990 B7 2.03304 -0.00011 0.00000 -0.00019 -0.00019 2.03285 B8 5.48493 0.00046 0.00000 0.00099 0.00099 5.48592 B9 4.76588 0.00017 0.00000 0.00016 0.00016 4.76603 B10 2.49331 -0.00010 0.00000 -0.00005 -0.00005 2.49326 B11 2.02245 0.00028 0.00000 0.00050 0.00050 2.02295 B12 2.83215 -0.00011 0.00000 -0.00015 -0.00015 2.83200 B13 2.03319 -0.00019 0.00000 -0.00033 -0.00033 2.03286 B14 2.04706 -0.00005 0.00000 -0.00009 -0.00009 2.04697 B15 2.04641 0.00021 0.00000 0.00034 0.00034 2.04675 A1 1.89271 0.00001 0.00000 0.00008 0.00008 1.89279 A2 1.94428 0.00003 0.00000 0.00012 0.00012 1.94440 A3 2.12874 0.00004 0.00000 0.00001 0.00001 2.12875 A4 2.12878 -0.00001 0.00000 -0.00003 -0.00003 2.12875 A5 2.13281 -0.00001 0.00000 0.00000 0.00000 2.13281 A6 2.04055 -0.00001 0.00000 0.00001 0.00001 2.04055 A7 1.97546 0.00058 0.00000 0.00016 0.00016 1.97562 A8 1.60236 0.00003 0.00000 0.00000 0.00000 1.60236 A9 1.60225 0.00032 0.00000 0.00006 0.00006 1.60230 A10 1.40150 0.00007 0.00000 0.00013 0.00013 1.40163 A11 2.12888 -0.00004 0.00000 -0.00001 -0.00001 2.12887 A12 2.09175 0.00002 0.00000 0.00002 0.00002 2.09177 A13 1.95491 0.00002 0.00000 0.00009 0.00009 1.95500 A14 1.94436 0.00002 0.00000 0.00009 0.00009 1.94445 D1 2.15937 0.00004 0.00000 0.00025 0.00025 2.15962 D2 0.72763 -0.00005 0.00000 -0.00020 -0.00020 0.72744 D3 -0.24332 -0.00005 0.00000 -0.00006 -0.00006 -0.24338 D4 2.93895 0.00012 0.00000 0.00028 0.00028 2.93923 D5 2.91696 0.00002 0.00000 0.00007 0.00007 2.91703 D6 1.13959 0.00001 0.00000 0.00006 0.00006 1.13965 D7 1.14749 0.00017 0.00000 0.00007 0.00007 1.14756 D8 -0.97303 -0.00001 0.00000 0.00002 0.00002 -0.97302 D9 1.15873 0.00008 0.00000 0.00015 0.00015 1.15887 D10 1.14740 0.00018 0.00000 0.00009 0.00009 1.14749 D11 -1.76311 0.00002 0.00000 0.00002 0.00002 -1.76309 D12 -3.43176 0.00000 0.00000 0.00004 0.00004 -3.43172 D13 0.72773 -0.00005 0.00000 -0.00021 -0.00021 0.72753 Item Value Threshold Pt 31 Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in energy=-5.032455D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083185( 1) 3 3 H 1 1.083141( 2) 2 108.449( 16) 4 4 C 1 1.498626( 3) 3 111.406( 17) 2 123.737( 30) 0 5 5 C 4 1.319366( 4) 1 121.969( 18) 3 41.679( 31) 0 6 6 H 5 1.070476( 5) 4 121.969( 19) 1 -13.944( 32) 0 7 7 H 5 1.074179( 6) 4 122.201( 20) 1 168.405( 33) 0 8 8 H 4 1.075738( 7) 1 116.915( 21) 5 167.134( 34) 0 9 9 H 5 2.903026( 8) 4 113.195( 22) 1 65.297( 35) 0 10 10 C 5 2.522076( 9) 4 91.809( 23) 1 65.750( 36) 0 11 11 C 10 1.319375( 10) 5 91.805( 24) 4 -55.750( 37) 0 12 12 H 10 1.070500( 11) 5 80.307( 25) 4 66.398( 38) 0 13 13 C 11 1.498629( 12) 10 121.975( 26) 5 65.746( 39) 0 14 14 H 11 1.075741( 13) 10 119.850( 27) 5 -101.017( 40) 0 15 15 H 13 1.083211( 14) 11 112.013( 28) 10 -196.623( 41) 0 16 16 H 13 1.083094( 15) 11 111.409( 29) 10 41.684( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083185 3 1 0 1.027473 0.000000 -0.342774 4 6 0 -0.764074 1.160279 -0.561981 5 6 0 -0.631423 1.541480 -1.818093 6 1 0 0.172760 1.194738 -2.433704 7 1 0 -1.300276 2.246278 -2.276086 8 1 0 -1.579043 1.538952 0.029325 9 1 0 -1.573017 -0.439633 -3.719711 10 6 0 -1.639719 -0.610967 -2.661406 11 6 0 -0.748879 -1.332748 -2.008578 12 1 0 -2.495024 -0.189912 -2.174438 13 6 0 -0.694861 -1.362429 -0.511217 14 1 0 0.092065 -1.749223 -2.534487 15 1 0 -0.117741 -2.201589 -0.142314 16 1 0 -1.687437 -1.413120 -0.080733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083185 0.000000 3 H 1.083141 1.757572 0.000000 4 C 1.498626 2.153284 2.145679 0.000000 5 C 2.465831 3.345486 2.702715 1.319366 0.000000 6 H 2.716645 3.718300 2.555371 2.093368 1.070476 7 H 3.452108 4.245137 3.768538 2.098823 1.074179 8 H 2.205133 2.443843 3.049714 1.075738 2.076281 9 H 4.062500 5.073014 4.284802 3.631166 2.903026 10 C 3.185128 4.133270 3.586537 2.882993 2.522076 11 C 2.524167 3.449063 2.776066 2.882370 2.882927 12 H 3.315026 4.107715 3.974802 2.723825 2.568601 13 C 1.612572 2.209335 2.202503 2.524168 3.185065 14 H 3.080890 4.019429 2.956074 3.617866 3.444617 15 H 2.209324 2.522440 2.489717 3.449062 4.133119 16 H 2.202469 2.489791 3.071858 2.776074 3.586538 6 7 8 9 10 6 H 0.000000 7 H 1.816705 0.000000 8 H 3.042008 2.427538 0.000000 9 H 2.715275 3.061464 4.239117 0.000000 10 C 2.568560 2.903022 3.444687 1.074158 0.000000 11 C 2.723662 3.631119 3.617856 2.098770 1.319375 12 H 3.016877 2.715286 2.946959 1.816680 1.070500 13 C 3.314789 4.062518 3.080905 3.452122 2.465921 14 H 2.946791 4.239034 4.491974 2.427402 2.076250 15 H 4.107298 5.072957 4.019517 4.245007 3.345493 16 H 3.974636 4.284934 2.956111 3.768678 2.702887 11 12 13 14 15 11 C 0.000000 12 H 2.093468 0.000000 13 C 1.498629 2.716927 0.000000 14 H 1.075741 3.042058 2.205104 0.000000 15 H 2.153175 3.718582 1.083211 2.443593 0.000000 16 H 2.145678 2.555785 1.083094 3.049672 1.757675 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.4491 H2-C1-C4=112.0242 H3-C1-C4=111.4059 C1-C4-C5=121.9686 C4-C5-H6=121.9685 C4-C5-H7=122.2012 H6-C5-H7=115.7919 C1-C4-H8=116.915 C5-C4-H8=119.8536 C4-C5-H9=113.1948 H6-C5-H9= 69.2623 H7-C5-H9= 88.0809 C4-C5-C10= 91.8087 H6-C5-C10= 80.3053 H7-C5-C10= 99.6987 H9-C5-C10= 21.3906 C5-C10-C11= 91.8053 C5-C10-H12= 80.3073 C11-C10-H12=121.9756 C10-C11-C13=121.9754 C10-C11-H14=119.8495 C13-C11-H14=116.912 C11-C13-H15=112.0134 C11-C13-H16=111.4085 H15-C13-H16=108.46 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776188 1.226544 -0.219002 2 1 0 -1.247663 2.113340 0.186699 3 1 0 -0.818210 1.280066 -1.300003 4 6 0 -1.411414 -0.031150 0.291461 5 6 0 -1.225140 -1.196789 -0.297874 6 1 0 -0.801419 -1.275154 -1.277791 7 1 0 -1.522137 -2.122819 0.158331 8 1 0 -1.850675 0.008698 1.272621 9 1 0 1.522885 -2.122265 -0.158535 10 6 0 1.225573 -1.196444 0.297838 11 6 0 1.411410 -0.030673 -0.291390 12 1 0 0.801902 -1.275194 1.277773 13 6 0 0.775750 1.226821 0.219034 14 1 0 1.850670 0.009358 -1.272546 15 1 0 1.246951 2.113670 -0.186941 16 1 0 0.817752 1.280446 1.299984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715689 3.8562547 2.3969452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7254867065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.666194297 A.U. after 13 cycles Convg = 0.1980D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002532016 -0.005906438 -0.003542257 2 1 0.000033582 -0.000291948 -0.000265244 3 1 -0.000218681 -0.000208016 -0.000311172 4 6 -0.000354005 0.001010003 0.001136789 5 6 0.007629519 0.019060069 0.008535869 6 1 -0.000032661 0.000932888 0.000167330 7 1 0.001341109 0.002723675 0.001443049 8 1 0.000400466 0.000325470 0.000538661 9 1 -0.001129942 -0.003034637 -0.000922778 10 6 -0.007341512 -0.019484563 -0.007770806 11 6 0.000565205 -0.001317832 -0.000592388 12 1 -0.000152097 -0.000645144 -0.000680318 13 6 0.001978482 0.006777228 0.001995287 14 1 -0.000129305 -0.000719275 0.000146388 15 1 -0.000104717 0.000367915 0.000167070 16 1 0.000046573 0.000410606 -0.000045480 ------------------------------------------------------------------- Cartesian Forces: Max 0.019484563 RMS 0.004845629 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000265( 1) 3 H 1 -0.000109( 2) 2 -0.000069( 16) 4 C 1 0.002030( 3) 3 -0.000256( 17) 2 0.000567( 30) 0 5 C 4 -0.000592( 4) 1 -0.010920( 18) 3 -0.000546( 31) 0 6 H 5 -0.000423( 5) 4 0.000789( 19) 1 -0.001294( 32) 0 7 H 5 0.000337( 6) 4 -0.001515( 20) 1 0.005600( 33) 0 8 H 4 0.000107( 7) 1 -0.000462( 21) 5 0.001273( 34) 0 9 H 5 0.003042( 8) 4 -0.007818( 22) 1 -0.001164( 35) 0 10 C 5 0.016791( 9) 4 -0.025540( 23) 1 -0.021885( 36) 0 11 C 10 -0.000601( 10) 5 -0.028633( 24) 4 0.004832( 37) 0 12 H 10 -0.000442( 11) 5 0.001569( 25) 4 0.000648( 38) 0 13 C 11 0.002035( 12) 10 -0.010340( 26) 5 -0.017607( 39) 0 14 H 11 0.000106( 13) 10 0.000764( 27) 5 -0.001119( 40) 0 15 H 13 -0.000284( 14) 11 0.000579( 28) 10 0.000221( 41) 0 16 H 13 -0.000080( 15) 11 -0.000050( 29) 10 -0.000776( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028632910 RMS 0.008335377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 31 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.48133 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 39 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04692 0.00000 -0.00002 0.00003 0.00001 2.04693 B2 2.04684 0.00000 0.00003 -0.00003 0.00000 2.04684 B3 2.83199 0.00002 0.00001 0.00002 0.00003 2.83202 B4 2.49324 -0.00001 0.00000 -0.00002 -0.00002 2.49322 B5 2.02291 -0.00001 -0.00004 0.00004 0.00000 2.02290 B6 2.02990 0.00001 0.00003 -0.00002 0.00000 2.02991 B7 2.03285 0.00001 0.00001 0.00000 0.00001 2.03286 B8 5.48592 -0.00003 -0.00009 -0.00001 -0.00010 5.48582 B9 4.76603 -0.00001 -0.00003 -0.00001 -0.00004 4.76599 B10 2.49326 0.00000 0.00000 -0.00002 -0.00001 2.49324 B11 2.02295 -0.00002 -0.00004 0.00000 -0.00003 2.02292 B12 2.83200 0.00002 0.00001 0.00002 0.00003 2.83203 B13 2.03286 0.00001 0.00002 -0.00001 0.00001 2.03287 B14 2.04697 0.00000 0.00001 -0.00001 0.00000 2.04697 B15 2.04675 0.00000 -0.00003 0.00003 0.00001 2.04676 A1 1.89279 0.00000 -0.00001 -0.00001 -0.00001 1.89278 A2 1.94440 0.00000 -0.00001 -0.00001 -0.00002 1.94438 A3 2.12875 -0.00001 0.00000 -0.00001 -0.00001 2.12874 A4 2.12875 0.00001 0.00000 0.00001 0.00001 2.12877 A5 2.13281 0.00001 0.00000 0.00001 0.00001 2.13282 A6 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 A7 1.97562 -0.00001 -0.00001 0.00002 0.00002 1.97564 A8 1.60236 -0.00002 0.00000 0.00001 0.00001 1.60238 A9 1.60230 -0.00003 0.00000 0.00001 0.00001 1.60231 A10 1.40163 0.00000 -0.00001 0.00000 0.00000 1.40162 A11 2.12887 0.00000 0.00000 -0.00001 -0.00001 2.12886 A12 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A13 1.95500 0.00000 -0.00001 -0.00001 -0.00001 1.95499 A14 1.94445 0.00000 -0.00001 -0.00001 -0.00001 1.94443 D1 2.15962 -0.00002 -0.00002 -0.00007 -0.00009 2.15953 D2 0.72744 0.00002 0.00002 0.00006 0.00008 0.72751 D3 -0.24338 -0.00001 0.00000 -0.00004 -0.00004 -0.24342 D4 2.93923 -0.00001 -0.00002 -0.00002 -0.00005 2.93918 D5 2.91703 -0.00001 -0.00001 -0.00004 -0.00005 2.91698 D6 1.13965 -0.00001 0.00000 -0.00002 -0.00003 1.13962 D7 1.14756 -0.00002 -0.00001 -0.00002 -0.00003 1.14753 D8 -0.97302 -0.00001 0.00000 0.00000 0.00000 -0.97302 D9 1.15887 0.00000 -0.00001 0.00001 0.00000 1.15887 D10 1.14749 -0.00003 -0.00001 -0.00002 -0.00003 1.14746 D11 -1.76309 0.00000 0.00000 0.00001 0.00002 -1.76307 D12 -3.43172 -0.00001 0.00000 -0.00002 -0.00002 -3.43173 D13 0.72753 0.00003 0.00002 0.00006 0.00008 0.72761 Item Value Threshold Pt 31 Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in energy=-1.109409D-09 Optimization completed. -- Optimized point # 31 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0832 -DE/DX = -0.0003 ! ! B2 1.0831 -DE/DX = -0.0001 ! ! B3 1.4986 -DE/DX = 0.002 ! ! B4 1.3194 -DE/DX = -0.0006 ! ! B5 1.0705 -DE/DX = -0.0004 ! ! B6 1.0742 -DE/DX = 0.0003 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.903 -DE/DX = 0.003 ! ! B9 2.5221 -DE/DX = 0.0168 ! ! B10 1.3194 -DE/DX = -0.0006 ! ! B11 1.0705 -DE/DX = -0.0004 ! ! B12 1.4986 -DE/DX = 0.002 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0832 -DE/DX = -0.0003 ! ! B15 1.0831 -DE/DX = -0.0001 ! ! A1 108.4484 -DE/DX = -0.0001 ! ! A2 111.4048 -DE/DX = -0.0003 ! ! A3 121.9679 -DE/DX = -0.0109 ! ! A4 121.9694 -DE/DX = 0.0008 ! ! A5 122.2017 -DE/DX = -0.0015 ! ! A6 116.9148 -DE/DX = -0.0005 ! ! A7 113.1958 -DE/DX = -0.0078 ! ! A8 91.8094 -DE/DX = -0.0255 ! ! A9 91.8056 -DE/DX = -0.0286 ! ! A10 80.3072 -DE/DX = 0.0016 ! ! A11 121.975 -DE/DX = -0.0103 ! ! A12 119.8495 -DE/DX = 0.0008 ! ! A13 112.0126 -DE/DX = 0.0006 ! ! A14 111.4078 -DE/DX = 0.0 ! ! D1 123.7321 -DE/DX = 0.0006 ! ! D2 41.6833 -DE/DX = -0.0005 ! ! D3 -13.9468 -DE/DX = -0.0013 ! ! D4 168.4025 -DE/DX = 0.0056 ! ! D5 167.1309 -DE/DX = 0.0013 ! ! D6 65.2953 -DE/DX = -0.0012 ! ! D7 65.7487 -DE/DX = -0.0219 ! ! D8 -55.75 -DE/DX = 0.0048 ! ! D9 66.3982 -DE/DX = 0.0006 ! ! D10 65.7447 -DE/DX = -0.0176 ! ! D11 -101.0166 -DE/DX = -0.0011 ! ! D12 -196.6239 -DE/DX = 0.0002 ! ! D13 41.6888 -DE/DX = -0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.96596 NET REACTION COORDINATE UP TO THIS POINT = 3.09668 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083347( 1) 3 3 H 1 1.083135( 2) 2 108.388( 16) 4 4 C 1 1.499672( 3) 3 111.315( 17) 2 123.497( 30) 0 5 5 C 4 1.318930( 4) 1 122.062( 18) 3 41.451( 31) 0 6 6 H 5 1.070600( 5) 4 121.972( 19) 1 -13.321( 32) 0 7 7 H 5 1.074141( 6) 4 122.202( 20) 1 168.700( 33) 0 8 8 H 4 1.075760( 7) 1 116.896( 21) 5 167.573( 34) 0 9 9 H 5 2.926197( 8) 4 112.633( 22) 1 65.338( 35) 0 10 10 C 5 2.540050( 9) 4 91.452( 23) 1 65.800( 36) 0 11 11 C 10 1.318936( 10) 5 91.448( 24) 4 -55.734( 37) 0 12 12 H 10 1.070496( 11) 5 80.009( 25) 4 66.500( 38) 0 13 13 C 11 1.499665( 12) 10 122.070( 26) 5 65.795( 39) 0 14 14 H 11 1.075765( 13) 10 119.863( 27) 5 -101.416( 40) 0 15 15 H 13 1.083265( 14) 11 111.916( 28) 10 -197.080( 41) 0 16 16 H 13 1.083259( 15) 11 111.319( 29) 10 41.460( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083347 3 1 0 1.027830 0.000000 -0.341682 4 6 0 -0.760528 1.165046 -0.559714 5 6 0 -0.622631 1.554540 -1.812254 6 1 0 0.178306 1.203838 -2.430066 7 1 0 -1.286380 2.266335 -2.266747 8 1 0 -1.573399 1.545696 0.033250 9 1 0 -1.574216 -0.445391 -3.724685 10 6 0 -1.639877 -0.610912 -2.665413 11 6 0 -0.747811 -1.327518 -2.009452 12 1 0 -2.492664 -0.184065 -2.179081 13 6 0 -0.694832 -1.355423 -0.510983 14 1 0 0.092134 -1.747883 -2.533908 15 1 0 -0.120940 -2.196961 -0.142302 16 1 0 -1.688537 -1.405679 -0.082641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083347 0.000000 3 H 1.083135 1.757027 0.000000 4 C 1.499672 2.152994 2.145482 0.000000 5 C 2.467494 3.344961 2.702442 1.318930 0.000000 6 H 2.717764 3.718211 2.555829 2.093116 1.070600 7 H 3.453866 4.244311 3.767986 2.098408 1.074141 8 H 2.205871 2.442839 3.048957 1.075760 2.076035 9 H 4.068145 5.078750 4.291121 3.643163 2.926197 10 C 3.188548 4.137102 3.590208 2.891583 2.540050 11 C 2.521790 3.447743 2.774286 2.883536 2.891508 12 H 3.315969 4.109828 3.975398 2.728139 2.579600 13 C 1.606570 2.204961 2.198500 2.521796 3.188481 14 H 3.079655 4.018472 2.955753 3.620722 3.455094 15 H 2.204884 2.518626 2.487179 3.447665 4.136930 16 H 2.198618 2.487291 3.069476 2.774424 3.590351 6 7 8 9 10 6 H 0.000000 7 H 1.816833 0.000000 8 H 3.041918 2.427279 0.000000 9 H 2.732641 3.092231 4.252822 0.000000 10 C 2.579631 2.926166 3.455164 1.074135 0.000000 11 C 2.728072 3.643081 3.620716 2.098361 1.318936 12 H 3.020488 2.732630 2.954916 1.816790 1.070496 13 C 3.315882 4.068141 3.079702 3.453890 2.467585 14 H 2.954803 4.252719 4.495771 2.427170 2.076020 15 H 4.109604 5.078634 4.018450 4.244229 3.344968 16 H 3.975562 4.291356 2.955893 3.768250 2.702727 11 12 13 14 15 11 C 0.000000 12 H 2.093029 0.000000 13 C 1.499665 2.717872 0.000000 14 H 1.075765 3.041810 2.205804 0.000000 15 H 2.152939 3.718238 1.083265 2.442714 0.000000 16 H 2.145617 2.556174 1.083259 3.049033 1.756999 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3884 H2-C1-C4=111.9146 H3-C1-C4=111.3153 C1-C4-C5=122.0618 C4-C5-H6=121.972 C4-C5-H7=122.2022 H6-C5-H7=115.7974 C1-C4-H8=116.8956 C5-C4-H8=119.8656 C4-C5-H9=112.6329 H6-C5-H9= 69.0381 H7-C5-H9= 88.5915 C4-C5-C10= 91.4523 H6-C5-C10= 80.0095 H7-C5-C10=100.0987 H9-C5-C10= 21.1853 C5-C10-C11= 91.4485 C5-C10-H12= 80.0092 C11-C10-H12=121.9716 C10-C11-C13=122.0695 C10-C11-H14=119.8633 C13-C11-H14=116.8899 C11-C13-H15=111.9157 C11-C13-H16=111.3191 H15-C13-H16=108.3828 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773340 1.226145 -0.218016 2 1 0 -1.245705 2.112954 0.187054 3 1 0 -0.817516 1.278952 -1.298960 4 6 0 -1.411716 -0.031020 0.292893 5 6 0 -1.234285 -1.196582 -0.298344 6 1 0 -0.806771 -1.276757 -1.276602 7 1 0 -1.537824 -2.121181 0.156364 8 1 0 -1.852509 0.010741 1.273309 9 1 0 1.538539 -2.120680 -0.156495 10 6 0 1.234685 -1.196259 0.298350 11 6 0 1.411706 -0.030597 -0.292825 12 1 0 0.807230 -1.276625 1.276504 13 6 0 0.772940 1.226407 0.217973 14 1 0 1.852492 0.011329 -1.273243 15 1 0 1.244968 2.113272 -0.187148 16 1 0 0.817148 1.279430 1.299030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733312 3.8393540 2.3910562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6134745573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.667254153 A.U. after 10 cycles Convg = 0.3226D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002107992 -0.004641354 -0.003124331 2 1 0.000064636 -0.000252104 -0.000292061 3 1 -0.000145692 -0.000183226 -0.000335198 4 6 -0.000203762 0.001137424 0.001382480 5 6 0.007357337 0.018286930 0.008172469 6 1 -0.000040543 0.000982848 0.000223071 7 1 0.001288853 0.002663519 0.001437138 8 1 0.000397526 0.000307248 0.000527653 9 1 -0.001083212 -0.002974085 -0.000901976 10 6 -0.007029630 -0.018696179 -0.007538269 11 6 0.000555551 -0.001645950 -0.000531071 12 1 -0.000215587 -0.000667100 -0.000677931 13 6 0.001319091 0.005662325 0.001454720 14 1 -0.000131000 -0.000699849 0.000148953 15 1 -0.000094426 0.000299822 0.000143478 16 1 0.000068850 0.000419731 -0.000089124 ------------------------------------------------------------------- Cartesian Forces: Max 0.018696179 RMS 0.004597647 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000292( 1) 3 H 1 -0.000033( 2) 2 -0.000132( 16) 4 C 1 0.001434( 3) 3 -0.000307( 17) 2 0.000490( 30) 0 5 C 4 -0.000468( 4) 1 -0.010008( 18) 3 -0.000613( 31) 0 6 H 5 -0.000481( 5) 4 0.000784( 19) 1 -0.001368( 32) 0 7 H 5 0.000361( 6) 4 -0.001525( 20) 1 0.005466( 33) 0 8 H 4 0.000099( 7) 1 -0.000467( 21) 5 0.001241( 34) 0 9 H 5 0.002974( 8) 4 -0.007666( 22) 1 -0.001281( 35) 0 10 C 5 0.017661( 9) 4 -0.019250( 23) 1 -0.018388( 36) 0 11 C 10 -0.000470( 10) 5 -0.022208( 24) 4 0.005009( 37) 0 12 H 10 -0.000402( 11) 5 0.001670( 25) 4 0.000654( 38) 0 13 C 11 0.001435( 12) 10 -0.009446( 26) 5 -0.014473( 39) 0 14 H 11 0.000099( 13) 10 0.000742( 27) 5 -0.001095( 40) 0 15 H 13 -0.000234( 14) 11 0.000489( 28) 10 0.000164( 41) 0 16 H 13 -0.000118( 15) 11 -0.000113( 29) 10 -0.000791( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022207664 RMS 0.006995414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 32 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 ANGLE THETA= 148.12199 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 38 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04723 -0.00006 0.00000 -0.00015 -0.00015 2.04708 B2 2.04683 0.00005 0.00000 0.00013 0.00013 2.04695 B3 2.83397 -0.00011 0.00000 -0.00022 -0.00022 2.83375 B4 2.49242 0.00007 0.00000 0.00015 0.00015 2.49257 B5 2.02314 -0.00006 0.00000 -0.00018 -0.00018 2.02296 B6 2.02983 0.00002 0.00000 0.00008 0.00008 2.02991 B7 2.03289 -0.00001 0.00000 -0.00001 -0.00001 2.03288 B8 5.52971 0.00008 0.00000 0.00030 0.00030 5.53001 B9 4.80000 0.00015 0.00000 0.00010 0.00010 4.80010 B10 2.49243 0.00006 0.00000 0.00016 0.00016 2.49258 B11 2.02294 0.00004 0.00000 0.00003 0.00003 2.02298 B12 2.83396 -0.00011 0.00000 -0.00020 -0.00020 2.83375 B13 2.03290 -0.00001 0.00000 0.00000 0.00000 2.03290 B14 2.04707 0.00002 0.00000 0.00004 0.00004 2.04712 B15 2.04706 -0.00007 0.00000 -0.00018 -0.00018 2.04688 A1 1.89173 0.00001 0.00000 0.00009 0.00009 1.89183 A2 1.94282 0.00003 0.00000 0.00013 0.00013 1.94295 A3 2.13038 0.00000 0.00000 0.00001 0.00001 2.13039 A4 2.12881 -0.00002 0.00000 -0.00006 -0.00006 2.12875 A5 2.13283 -0.00003 0.00000 -0.00008 -0.00008 2.13275 A6 2.04021 -0.00001 0.00000 0.00002 0.00002 2.04023 A7 1.96581 0.00003 0.00000 -0.00002 -0.00002 1.96580 A8 1.59614 0.00023 0.00000 0.00003 0.00003 1.59617 A9 1.59608 0.00025 0.00000 0.00003 0.00003 1.59610 A10 1.39642 0.00008 0.00000 0.00018 0.00018 1.39660 A11 2.13052 0.00000 0.00000 0.00000 0.00000 2.13051 A12 2.09201 -0.00001 0.00000 -0.00004 -0.00004 2.09197 A13 1.95330 0.00001 0.00000 0.00007 0.00007 1.95336 A14 1.94288 0.00003 0.00000 0.00012 0.00012 1.94301 D1 2.15543 0.00007 0.00000 0.00038 0.00038 2.15582 D2 0.72346 -0.00006 0.00000 -0.00027 -0.00027 0.72319 D3 -0.23249 -0.00006 0.00000 -0.00011 -0.00011 -0.23260 D4 2.94437 0.00010 0.00000 0.00029 0.00029 2.94466 D5 2.92470 0.00000 0.00000 0.00005 0.00005 2.92475 D6 1.14036 0.00001 0.00000 0.00006 0.00006 1.14042 D7 1.14842 0.00014 0.00000 0.00009 0.00009 1.14851 D8 -0.97273 0.00003 0.00000 0.00003 0.00003 -0.97270 D9 1.16064 0.00002 0.00000 0.00004 0.00004 1.16068 D10 1.14835 0.00014 0.00000 0.00010 0.00010 1.14844 D11 -1.77005 0.00002 0.00000 0.00003 0.00003 -1.77002 D12 -3.43969 0.00005 0.00000 0.00016 0.00016 -3.43953 D13 0.72361 -0.00009 0.00000 -0.00032 -0.00032 0.72329 Item Value Threshold Pt 32 Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in energy= 4.895014D-09 Optimization completed. -- Optimized point # 32 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0833 -DE/DX = -0.0003 ! ! B2 1.0832 -DE/DX = 0.0 ! ! B3 1.4996 -DE/DX = 0.0014 ! ! B4 1.319 -DE/DX = -0.0005 ! ! B5 1.0705 -DE/DX = -0.0005 ! ! B6 1.0742 -DE/DX = 0.0004 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.9264 -DE/DX = 0.003 ! ! B9 2.5401 -DE/DX = 0.0177 ! ! B10 1.319 -DE/DX = -0.0005 ! ! B11 1.0705 -DE/DX = -0.0004 ! ! B12 1.4996 -DE/DX = 0.0014 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0833 -DE/DX = -0.0002 ! ! B15 1.0832 -DE/DX = -0.0001 ! ! A1 108.3936 -DE/DX = -0.0001 ! ! A2 111.3227 -DE/DX = -0.0003 ! ! A3 122.0622 -DE/DX = -0.01 ! ! A4 121.9686 -DE/DX = 0.0008 ! ! A5 122.1976 -DE/DX = -0.0015 ! ! A6 116.8964 -DE/DX = -0.0005 ! ! A7 112.6318 -DE/DX = -0.0077 ! ! A8 91.4539 -DE/DX = -0.0193 ! ! A9 91.45 -DE/DX = -0.0222 ! ! A10 80.0192 -DE/DX = 0.0017 ! ! A11 122.0695 -DE/DX = -0.0094 ! ! A12 119.8608 -DE/DX = 0.0007 ! ! A13 111.9196 -DE/DX = 0.0005 ! ! A14 111.3261 -DE/DX = -0.0001 ! ! D1 123.5193 -DE/DX = 0.0005 ! ! D2 41.4359 -DE/DX = -0.0006 ! ! D3 -13.3271 -DE/DX = -0.0014 ! ! D4 168.7165 -DE/DX = 0.0055 ! ! D5 167.5757 -DE/DX = 0.0012 ! ! D6 65.3412 -DE/DX = -0.0013 ! ! D7 65.8049 -DE/DX = -0.0184 ! ! D8 -55.7316 -DE/DX = 0.005 ! ! D9 66.502 -DE/DX = 0.0007 ! ! D10 65.801 -DE/DX = -0.0145 ! ! D11 -101.4147 -DE/DX = -0.0011 ! ! D12 -197.0705 -DE/DX = 0.0002 ! ! D13 41.4417 -DE/DX = -0.0008 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.99703 NET REACTION COORDINATE UP TO THIS POINT = 3.19666 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083041( 1) 3 3 H 1 1.083536( 2) 2 108.350( 16) 4 4 C 1 1.500225( 3) 3 111.257( 17) 2 123.351( 30) 0 5 5 C 4 1.318836( 4) 1 122.157( 18) 3 41.156( 31) 0 6 6 H 5 1.070189( 5) 4 121.961( 19) 1 -12.720( 32) 0 7 7 H 5 1.074297( 6) 4 122.182( 20) 1 169.065( 33) 0 8 8 H 4 1.075693( 7) 1 116.880( 21) 5 168.027( 34) 0 9 9 H 5 2.950176( 8) 4 112.069( 22) 1 65.396( 35) 0 10 10 C 5 2.558254( 9) 4 91.101( 23) 1 65.873( 36) 0 11 11 C 10 1.318825( 10) 5 91.098( 24) 4 -55.711( 37) 0 12 12 H 10 1.070738( 11) 5 79.753( 25) 4 66.611( 38) 0 13 13 C 11 1.500247( 12) 10 122.162( 26) 5 65.870( 39) 0 14 14 H 11 1.075697( 13) 10 119.866( 27) 5 -101.808( 40) 0 15 15 H 13 1.083487( 14) 11 111.832( 28) 10 -197.498( 41) 0 16 16 H 13 1.082855( 15) 11 111.261( 29) 10 41.158( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083041 3 1 0 1.028440 0.000000 -0.341119 4 6 0 -0.758235 1.167911 -0.558336 5 6 0 -0.615371 1.564984 -1.807837 6 1 0 0.182768 1.211365 -2.426894 7 1 0 -1.274581 2.283429 -2.258828 8 1 0 -1.569439 1.550035 0.035838 9 1 0 -1.574872 -0.456901 -3.730044 10 6 0 -1.639416 -0.615217 -2.669651 11 6 0 -0.745434 -1.325613 -2.009778 12 1 0 -2.490790 -0.183566 -2.184555 13 6 0 -0.694166 -1.351143 -0.510625 14 1 0 0.093917 -1.749259 -2.532403 15 1 0 -0.122156 -2.193971 -0.141313 16 1 0 -1.688438 -1.400511 -0.084524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083041 0.000000 3 H 1.083536 1.756678 0.000000 4 C 1.500225 2.152453 2.145555 0.000000 5 C 2.469034 3.344403 2.702323 1.318836 0.000000 6 H 2.718570 3.717587 2.555978 2.092578 1.070189 7 H 3.455562 4.243429 3.767700 2.098253 1.074297 8 H 2.206136 2.441799 3.048554 1.075693 2.075960 9 H 4.074581 5.084758 4.297767 3.656042 2.950176 10 C 3.192681 4.141120 3.594163 2.900634 2.558254 11 C 2.520343 3.446512 2.772778 2.885222 2.900559 12 H 3.318134 4.112774 3.977051 2.733647 2.591628 13 C 1.602558 2.201641 2.195835 2.520320 3.192611 14 H 3.079252 4.017482 2.955498 3.623946 3.465875 15 H 2.201908 2.515447 2.485417 3.446847 4.141292 16 H 2.195313 2.485047 3.067360 2.772466 3.593806 6 7 8 9 10 6 H 0.000000 7 H 1.816985 0.000000 8 H 3.041378 2.426994 0.000000 9 H 2.751474 3.124750 4.267282 0.000000 10 C 2.591464 2.950259 3.465961 1.074087 0.000000 11 C 2.733459 3.656119 3.623932 2.098081 1.318825 12 H 3.025305 2.751498 2.963850 1.817184 1.070738 13 C 3.317762 4.074704 3.079215 3.455427 2.469105 14 H 2.963835 4.267342 4.499774 2.426807 2.075893 15 H 4.112562 5.085180 4.017909 4.243440 3.344703 16 H 3.976180 4.297707 2.955397 3.767375 2.702217 11 12 13 14 15 11 C 0.000000 12 H 2.093105 0.000000 13 C 1.500247 2.719032 0.000000 14 H 1.075697 3.041892 2.206164 0.000000 15 H 2.152599 3.718467 1.083487 2.441673 0.000000 16 H 2.145104 2.556336 1.082855 3.048037 1.756714 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3499 H2-C1-C4=111.8494 H3-C1-C4=111.2568 C1-C4-C5=122.1569 C4-C5-H6=121.9615 C4-C5-H7=122.1818 H6-C5-H7=115.8345 C1-C4-H8=116.8797 C5-C4-H8=119.8719 C4-C5-H9=112.0694 H6-C5-H9= 68.851 H7-C5-H9= 89.154 C4-C5-C10= 91.1012 H6-C5-C10= 79.7507 H7-C5-C10=100.5378 H9-C5-C10= 20.9733 C5-C10-C11= 91.0978 C5-C10-H12= 79.7526 C11-C10-H12=121.9688 C10-C11-C13=122.1621 C10-C11-H14=119.8661 C13-C11-H14=116.8803 C11-C13-H15=111.8319 C11-C13-H16=111.2605 H15-C13-H16=108.3703 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771382 1.225735 0.217013 2 1 0 1.243697 2.112578 -0.187220 3 1 0 0.816895 1.277791 1.298340 4 6 0 1.412240 -0.030583 -0.294496 5 6 0 1.243683 -1.196326 0.298767 6 1 0 0.813352 -1.278080 1.275207 7 1 0 1.554600 -2.119320 -0.154584 8 1 0 1.854332 0.013045 -1.274173 9 1 0 -1.554797 -2.118997 0.154789 10 6 0 -1.243845 -1.196289 -0.298622 11 6 0 -1.412236 -0.030428 0.294432 12 1 0 -0.813334 -1.278450 -1.275550 13 6 0 -0.771233 1.225794 -0.217191 14 1 0 -1.854342 0.013326 1.274101 15 1 0 -1.243680 2.112896 0.187517 16 1 0 -0.816668 1.277787 -1.297843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5751150 3.8202557 2.3843735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4718603177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.668271255 A.U. after 13 cycles Convg = 0.1977D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001526078 -0.004020320 -0.003271847 2 1 0.000083997 -0.000193816 -0.000020594 3 1 -0.000355838 -0.000121434 -0.000248689 4 6 -0.000019240 0.001451410 0.001232525 5 6 0.006663409 0.017661158 0.008366444 6 1 0.000223005 0.000896983 0.000006107 7 1 0.001314318 0.002460235 0.001445265 8 1 0.000341155 0.000314399 0.000546127 9 1 -0.001024237 -0.002856719 -0.000882023 10 6 -0.006619456 -0.018080821 -0.007056193 11 6 0.000225434 -0.001741246 -0.000705575 12 1 -0.000111825 -0.000741422 -0.000748525 13 6 0.001327533 0.005015541 0.001084218 14 1 -0.000078066 -0.000700660 0.000127698 15 1 -0.000206188 0.000335613 0.000110125 16 1 -0.000237924 0.000321099 0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.018080821 RMS 0.004412981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000021( 1) 3 H 1 -0.000259( 2) 2 -0.000172( 16) 4 C 1 0.001149( 3) 3 -0.000383( 17) 2 0.000377( 30) 0 5 C 4 -0.000736( 4) 1 -0.009546( 18) 3 -0.000616( 31) 0 6 H 5 -0.000134( 5) 4 0.000856( 19) 1 -0.001391( 32) 0 7 H 5 0.000232( 6) 4 -0.001463( 20) 1 0.005239( 33) 0 8 H 4 0.000156( 7) 1 -0.000459( 21) 5 0.001200( 34) 0 9 H 5 0.002866( 8) 4 -0.007292( 22) 1 -0.001320( 35) 0 10 C 5 0.017986( 9) 4 -0.015361( 23) 1 -0.016058( 36) 0 11 C 10 -0.000725( 10) 5 -0.018100( 24) 4 0.005335( 37) 0 12 H 10 -0.000549( 11) 5 0.001709( 25) 4 0.000653( 38) 0 13 C 11 0.001142( 12) 10 -0.008983( 26) 5 -0.012441( 39) 0 14 H 11 0.000153( 13) 10 0.000732( 27) 5 -0.001058( 40) 0 15 H 13 -0.000332( 14) 11 0.000487( 28) 10 0.000025( 41) 0 16 H 13 0.000210( 15) 11 -0.000164( 29) 10 -0.000631( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018099623 RMS 0.006186940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 33 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 ANGLE THETA= 148.13549 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 37 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04665 0.00027 0.00000 0.00046 0.00046 2.04711 B2 2.04759 -0.00026 0.00000 -0.00045 -0.00045 2.04714 B3 2.83502 -0.00001 0.00000 0.00002 0.00002 2.83504 B4 2.49224 -0.00009 0.00000 -0.00016 -0.00016 2.49208 B5 2.02236 0.00036 0.00000 0.00063 0.00063 2.02300 B6 2.03013 -0.00013 0.00000 -0.00022 -0.00022 2.02991 B7 2.03276 0.00006 0.00000 0.00010 0.00010 2.03286 B8 5.57502 0.00004 0.00000 0.00007 0.00007 5.57510 B9 4.83440 0.00011 0.00000 0.00007 0.00007 4.83447 B10 2.49222 -0.00008 0.00000 -0.00012 -0.00012 2.49210 B11 2.02340 -0.00015 0.00000 -0.00023 -0.00023 2.02317 B12 2.83506 -0.00002 0.00000 0.00000 0.00000 2.83505 B13 2.03277 0.00006 0.00000 0.00009 0.00009 2.03286 B14 2.04749 -0.00012 0.00000 -0.00020 -0.00020 2.04729 B15 2.04630 0.00032 0.00000 0.00056 0.00056 2.04686 A1 1.89106 0.00001 0.00000 0.00002 0.00002 1.89108 A2 1.94180 0.00000 0.00000 -0.00001 -0.00001 1.94179 A3 2.13204 -0.00001 0.00000 -0.00001 -0.00001 2.13203 A4 2.12863 0.00003 0.00000 0.00006 0.00006 2.12869 A5 2.13248 0.00003 0.00000 0.00008 0.00008 2.13256 A6 2.03994 -0.00001 0.00000 -0.00003 -0.00003 2.03991 A7 1.95598 0.00008 0.00000 0.00007 0.00007 1.95605 A8 1.59002 0.00015 0.00000 0.00006 0.00006 1.59007 A9 1.58996 0.00018 0.00000 0.00006 0.00006 1.59001 A10 1.39195 0.00004 0.00000 0.00006 0.00006 1.39200 A11 2.13213 0.00000 0.00000 0.00001 0.00001 2.13214 A12 2.09206 0.00002 0.00000 0.00003 0.00003 2.09209 A13 1.95183 0.00004 0.00000 0.00009 0.00009 1.95192 A14 1.94186 -0.00001 0.00000 -0.00003 -0.00003 1.94183 D1 2.15288 -0.00001 0.00000 -0.00006 -0.00006 2.15282 D2 0.71831 0.00001 0.00000 0.00006 0.00006 0.71837 D3 -0.22201 -0.00005 0.00000 -0.00012 -0.00012 -0.22213 D4 2.95075 0.00002 0.00000 -0.00001 -0.00001 2.95074 D5 2.93262 -0.00001 0.00000 -0.00008 -0.00008 2.93254 D6 1.14138 0.00000 0.00000 -0.00003 -0.00003 1.14135 D7 1.14970 0.00007 0.00000 -0.00003 -0.00003 1.14967 D8 -0.97234 0.00003 0.00000 0.00002 0.00002 -0.97232 D9 1.16258 0.00004 0.00000 0.00008 0.00008 1.16266 D10 1.14966 0.00005 0.00000 -0.00005 -0.00005 1.14961 D11 -1.77689 0.00002 0.00000 0.00005 0.00005 -1.77683 D12 -3.44700 -0.00003 0.00000 -0.00006 -0.00006 -3.44706 D13 0.71833 0.00004 0.00000 0.00012 0.00012 0.71845 Item Value Threshold Pt 33 Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in energy=-2.708829D-07 Optimization completed. -- Optimized point # 33 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0833 -DE/DX = 0.0 ! ! B2 1.0833 -DE/DX = -0.0003 ! ! B3 1.5002 -DE/DX = 0.0011 ! ! B4 1.3188 -DE/DX = -0.0007 ! ! B5 1.0705 -DE/DX = -0.0001 ! ! B6 1.0742 -DE/DX = 0.0002 ! ! B7 1.0757 -DE/DX = 0.0002 ! ! B8 2.9502 -DE/DX = 0.0029 ! ! B9 2.5583 -DE/DX = 0.018 ! ! B10 1.3188 -DE/DX = -0.0007 ! ! B11 1.0706 -DE/DX = -0.0005 ! ! B12 1.5002 -DE/DX = 0.0011 ! ! B13 1.0757 -DE/DX = 0.0002 ! ! B14 1.0834 -DE/DX = -0.0003 ! ! B15 1.0832 -DE/DX = 0.0002 ! ! A1 108.3511 -DE/DX = -0.0002 ! ! A2 111.2564 -DE/DX = -0.0004 ! ! A3 122.1562 -DE/DX = -0.0095 ! ! A4 121.9648 -DE/DX = 0.0009 ! ! A5 122.1867 -DE/DX = -0.0015 ! ! A6 116.878 -DE/DX = -0.0005 ! ! A7 112.0736 -DE/DX = -0.0073 ! ! A8 91.1044 -DE/DX = -0.0154 ! ! A9 91.101 -DE/DX = -0.0181 ! ! A10 79.7558 -DE/DX = 0.0017 ! ! A11 122.1625 -DE/DX = -0.009 ! ! A12 119.8681 -DE/DX = 0.0007 ! ! A13 111.8368 -DE/DX = 0.0005 ! ! A14 111.2587 -DE/DX = -0.0002 ! ! D1 123.3473 -DE/DX = 0.0004 ! ! D2 41.1596 -DE/DX = -0.0006 ! ! D3 -12.7273 -DE/DX = -0.0014 ! ! D4 169.0648 -DE/DX = 0.0052 ! ! D5 168.0224 -DE/DX = 0.0012 ! ! D6 65.3944 -DE/DX = -0.0013 ! ! D7 65.8714 -DE/DX = -0.0161 ! ! D8 -55.7096 -DE/DX = 0.0053 ! ! D9 66.6155 -DE/DX = 0.0007 ! ! D10 65.8678 -DE/DX = -0.0124 ! ! D11 -101.805 -DE/DX = -0.0011 ! ! D12 -197.5018 -DE/DX = 0.0 ! ! D13 41.1643 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.81271 NET REACTION COORDINATE UP TO THIS POINT = 3.29665 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084867( 1) 3 3 H 1 1.081882( 2) 2 108.306( 16) 4 4 C 1 1.501057( 3) 3 111.186( 17) 2 123.147( 30) 0 5 5 C 4 1.318161( 4) 1 122.251( 18) 3 40.910( 31) 0 6 6 H 5 1.072680( 5) 4 121.968( 19) 1 -12.141( 32) 0 7 7 H 5 1.073423( 6) 4 122.203( 20) 1 169.399( 33) 0 8 8 H 4 1.076081( 7) 1 116.856( 21) 5 168.455( 34) 0 9 9 H 5 2.974091( 8) 4 111.530( 22) 1 65.436( 35) 0 10 10 C 5 2.576471( 9) 4 90.761( 23) 1 65.927( 36) 0 11 11 C 10 1.318259( 10) 5 90.760( 24) 4 -55.682( 37) 0 12 12 H 10 1.069916( 11) 5 79.492( 25) 4 66.745( 38) 0 13 13 C 11 1.501002( 12) 10 122.260( 26) 5 65.920( 39) 0 14 14 H 11 1.076068( 13) 10 119.886( 27) 5 -102.191( 40) 0 15 15 H 13 1.082774( 14) 11 111.770( 28) 10 -197.953( 41) 0 16 16 H 13 1.085002( 15) 11 111.177( 29) 10 40.919( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084867 3 1 0 1.027130 0.000000 -0.339812 4 6 0 -0.755400 1.171850 -0.556157 5 6 0 -0.607875 1.576739 -1.801890 6 1 0 0.189108 1.219390 -2.424596 7 1 0 -1.261433 2.301395 -2.249072 8 1 0 -1.564943 1.555597 0.039939 9 1 0 -1.576610 -0.465136 -3.735155 10 6 0 -1.639992 -0.617211 -2.673394 11 6 0 -0.744814 -1.322203 -2.010484 12 1 0 -2.488813 -0.180812 -2.189886 13 6 0 -0.694537 -1.346047 -0.510514 14 1 0 0.094090 -1.749555 -2.531573 15 1 0 -0.126098 -2.190345 -0.141139 16 1 0 -1.691694 -1.395034 -0.085651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084867 0.000000 3 H 1.081882 1.756333 0.000000 4 C 1.501057 2.153328 2.144167 0.000000 5 C 2.470308 3.344993 2.701299 1.318161 0.000000 6 H 2.720540 3.720081 2.556466 2.094139 1.072680 7 H 3.456293 4.242968 3.765530 2.097118 1.073423 8 H 2.206926 2.441475 3.046790 1.076081 2.075755 9 H 4.080862 5.092608 4.303971 3.668806 2.974091 10 C 3.196492 4.146691 3.597234 2.909628 2.576471 11 C 2.518931 3.447342 2.771128 2.887123 2.909661 12 H 3.320012 4.117145 3.977099 2.739249 2.603355 13 C 1.598390 2.199878 2.192059 2.519046 3.196535 14 H 3.078743 4.018511 2.955558 3.627466 3.476985 15 H 2.198507 2.513285 2.483348 3.445666 4.145011 16 H 2.194376 2.485571 3.066386 2.772529 3.598829 6 7 8 9 10 6 H 0.000000 7 H 1.818134 0.000000 8 H 3.043626 2.426500 0.000000 9 H 2.770009 3.156181 4.281919 0.000000 10 C 2.603961 2.973486 3.476909 1.074467 0.000000 11 C 2.739232 3.668008 3.627475 2.097841 1.318259 12 H 3.030992 2.769715 2.973343 1.816813 1.069916 13 C 3.320543 4.080171 3.078984 3.457219 2.470453 14 H 2.972391 4.281057 4.504341 2.426846 2.075900 15 H 4.115801 5.089999 4.016857 4.242320 3.343492 16 H 3.980363 4.304545 2.956021 3.767868 2.702609 11 12 13 14 15 11 C 0.000000 12 H 2.092006 0.000000 13 C 1.501002 2.719832 0.000000 14 H 1.076068 3.041232 2.206679 0.000000 15 H 2.151959 3.717257 1.082774 2.440686 0.000000 16 H 2.146362 2.556860 1.085002 3.049138 1.756898 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3061 H2-C1-C4=111.7471 H3-C1-C4=111.1863 C1-C4-C5=122.2508 C4-C5-H6=121.9679 C4-C5-H7=122.2033 H6-C5-H7=115.8124 C1-C4-H8=116.8563 C5-C4-H8=119.879 C4-C5-H9=111.5295 H6-C5-H9= 68.65 H7-C5-H9= 89.6772 C4-C5-C10= 90.7608 H6-C5-C10= 79.4901 H7-C5-C10=100.9553 H9-C5-C10= 20.7743 C5-C10-C11= 90.7601 C5-C10-H12= 79.4919 C11-C10-H12=121.9794 C10-C11-C13=122.26 C10-C11-H14=119.8856 C13-C11-H14=116.8398 C11-C13-H15=111.7695 C11-C13-H16=111.1765 H15-C13-H16=108.2819 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770178 1.224592 -0.216601 2 1 0 -1.244410 2.112653 0.187610 3 1 0 -0.817611 1.275552 -1.296240 4 6 0 -1.412900 -0.031336 0.295967 5 6 0 -1.252362 -1.196814 -0.298538 6 1 0 -0.818138 -1.280832 -1.275795 7 1 0 -1.569103 -2.117731 0.152932 8 1 0 -1.856297 0.014289 1.275390 9 1 0 1.572224 -2.116446 -0.152910 10 6 0 1.253847 -1.195116 0.299051 11 6 0 1.412901 -0.029558 -0.295913 12 1 0 0.820883 -1.279339 1.273816 13 6 0 0.768578 1.225780 0.215927 14 1 0 1.856235 0.016412 -1.275334 15 1 0 1.240727 2.112761 -0.187483 16 1 0 0.816170 1.277397 1.298655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5774340 3.8008308 2.3777073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3257085116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.669235621 A.U. after 13 cycles Convg = 0.1969D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002384494 -0.003184644 -0.001491158 2 1 0.000094002 -0.000178805 -0.001223113 3 1 0.000789834 -0.000125488 -0.000624491 4 6 -0.000117818 0.001465982 0.001965760 5 6 0.008102689 0.016115337 0.006839241 6 1 -0.001088575 0.001500009 0.001117210 7 1 0.000874043 0.002796163 0.001171809 8 1 0.000531323 0.000203142 0.000376504 9 1 -0.000962496 -0.002821944 -0.000569197 10 6 -0.006007518 -0.017422182 -0.007560817 11 6 0.000597452 -0.002262604 -0.000640437 12 1 -0.000651064 -0.000489246 -0.000423117 13 6 -0.000671437 0.004630093 0.001137498 14 1 -0.000282847 -0.000573887 0.000227196 15 1 0.000103205 -0.000105587 0.000252385 16 1 0.001073701 0.000453660 -0.000555274 ------------------------------------------------------------------- Cartesian Forces: Max 0.017422182 RMS 0.004213097 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001223( 1) 3 H 1 0.000946( 2) 2 -0.000193( 16) 4 C 1 0.000732( 3) 3 -0.000372( 17) 2 0.000348( 30) 0 5 C 4 -0.000261( 4) 1 -0.008976( 18) 3 -0.000647( 31) 0 6 H 5 -0.001957( 5) 4 0.000763( 19) 1 -0.001451( 32) 0 7 H 5 0.000867( 6) 4 -0.001469( 20) 1 0.005056( 33) 0 8 H 4 -0.000119( 7) 1 -0.000444( 21) 5 0.001153( 34) 0 9 H 5 0.002621( 8) 4 -0.008449( 22) 1 -0.001520( 35) 0 10 C 5 0.018325( 9) 4 -0.010232( 23) 1 -0.013712( 36) 0 11 C 10 -0.000377( 10) 5 -0.014078( 24) 4 0.005360( 37) 0 12 H 10 0.000126( 11) 5 0.001734( 25) 4 0.000598( 38) 0 13 C 11 0.000772( 12) 10 -0.008446( 26) 5 -0.010667( 39) 0 14 H 11 -0.000103( 13) 10 0.000657( 27) 5 -0.001037( 40) 0 15 H 13 0.000223( 14) 11 0.000385( 28) 10 0.000043( 41) 0 16 H 13 -0.001225( 15) 11 -0.000184( 29) 10 -0.000762( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018325409 RMS 0.005455253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 34 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38931 B2 0.00816 0.38733 B3 -0.00371 0.01248 0.48435 B4 0.01015 -0.00846 0.09355 0.51567 B5 -0.00387 0.00678 -0.01064 0.02157 0.38998 B6 0.00359 -0.00513 0.00663 -0.00389 0.00658 B7 0.00259 -0.00283 0.00872 0.00349 0.00079 B8 -0.00590 0.00637 -0.00668 0.00834 -0.00380 B9 0.01417 -0.01250 -0.01632 0.02911 0.01344 B10 0.00830 -0.00879 0.02691 -0.07928 0.01663 B11 -0.00377 0.00588 -0.00475 0.00551 -0.00063 B12 -0.01044 0.00976 -0.06758 0.02610 -0.01305 B13 0.00279 -0.00431 0.00426 -0.00509 0.00245 B14 0.00160 -0.00083 0.00024 -0.00323 0.00308 B15 -0.00163 0.00379 -0.00919 0.01303 -0.00640 A1 0.00025 0.02392 -0.02907 -0.02138 -0.00521 A2 -0.01897 0.02109 0.01303 -0.01240 0.00003 A3 0.02882 -0.02437 0.13485 0.07910 0.02291 A4 -0.00217 0.00381 -0.00574 0.04309 -0.00100 A5 0.00082 0.00091 0.00854 0.03907 -0.01972 A6 -0.00144 0.00461 0.04014 -0.03722 -0.00385 A7 -0.02401 0.04614 -0.10904 0.08464 -0.03021 A8 0.11606 -0.13488 0.27117 -0.13789 0.17044 A9 0.09058 -0.08971 0.11076 -0.21682 0.13703 A10 0.00131 -0.00122 0.01523 -0.01993 0.00104 A11 0.01948 -0.01867 -0.01344 -0.08845 0.02996 A12 0.00075 -0.00068 0.00131 -0.00119 0.00117 A13 -0.00191 0.00144 0.01301 -0.00127 -0.00202 A14 -0.00116 0.00143 0.00339 -0.00280 -0.00150 D1 0.00974 -0.00215 0.02383 -0.03519 0.00214 D2 -0.00583 0.00136 -0.01075 -0.02909 -0.00849 D3 0.00012 0.00142 -0.01523 0.02612 0.01248 D4 0.00022 0.00077 0.00986 -0.01458 -0.00897 D5 0.00008 -0.00015 -0.00255 0.01007 0.00256 D6 0.00098 0.00008 0.00549 -0.01180 -0.00175 D7 0.04392 -0.04875 0.13056 -0.04454 0.06462 D8 -0.00527 0.00222 0.04180 -0.04225 -0.00930 D9 0.00002 -0.00018 -0.00048 -0.00288 -0.00017 D10 0.04541 -0.04597 0.07315 -0.14599 0.07008 D11 -0.00028 -0.00044 0.00099 0.00037 -0.00162 D12 0.00135 -0.00214 0.03676 0.00558 0.00352 D13 -0.00390 0.00461 -0.01231 -0.00045 -0.00687 B6 B7 B8 B9 B10 B6 0.39054 B7 0.00037 0.38812 B8 0.00235 -0.00331 0.12511 B9 -0.00361 0.00285 -0.03228 0.19766 B10 -0.00784 -0.00243 0.00140 0.03792 0.51997 B11 0.00100 0.00009 0.00426 0.00253 0.00898 B12 0.00664 0.00249 -0.00803 -0.01580 0.09354 B13 -0.00155 -0.00112 -0.00358 0.00224 0.00200 B14 -0.00143 -0.00065 0.00211 -0.00042 -0.00132 B15 0.00396 0.00270 -0.00147 0.00735 0.01327 A1 0.00030 0.00173 -0.00640 -0.00206 -0.00007 A2 -0.00186 0.00616 -0.00358 -0.00530 -0.00118 A3 -0.00544 -0.02602 0.03108 0.04766 -0.08739 A4 -0.01742 0.00499 -0.00584 -0.00409 0.00115 A5 0.00302 -0.00189 -0.00369 -0.00544 -0.00274 A6 0.00098 0.00101 0.00123 -0.00187 0.00050 A7 0.03013 0.01606 0.78458 0.00947 0.09212 A8 -0.09289 -0.02913 -0.63078 0.35323 -0.30333 A9 -0.06027 -0.01373 0.15613 0.38652 -0.10835 A10 -0.00067 0.00086 0.00245 0.03605 -0.04211 A11 -0.01267 -0.00256 0.02635 0.05562 0.11381 A12 -0.00048 0.00008 -0.00096 0.00042 0.03841 A13 0.00056 -0.00010 -0.00421 -0.00502 -0.00607 A14 0.00034 -0.00059 -0.00437 -0.00604 -0.00480 D1 0.00021 -0.00046 0.00246 -0.01697 0.00425 D2 0.00289 0.00056 -0.00548 0.01866 0.00520 D3 0.01067 0.00107 0.00677 -0.04008 0.01683 D4 -0.00880 -0.00141 -0.00479 0.02139 -0.00609 D5 -0.00127 0.00592 0.00027 -0.00131 -0.00044 D6 0.00094 0.00318 -0.02410 0.01080 0.05018 D7 -0.03202 -0.00769 0.09626 0.17116 -0.21216 D8 0.00262 0.00211 -0.00369 0.00159 -0.04461 D9 -0.00052 -0.00055 -0.00266 -0.00269 0.03339 D10 -0.03277 -0.00631 0.08787 0.14845 -0.05140 D11 0.00049 0.00039 0.00757 -0.00762 0.00187 D12 -0.00168 -0.00074 0.00228 -0.01611 -0.03549 D13 0.00254 0.00100 -0.00630 0.03475 0.00616 B11 B12 B13 B14 B15 B11 0.39769 B12 -0.00465 0.48401 B13 -0.00022 0.01102 0.38689 B14 0.00049 0.00612 0.00023 0.39150 B15 -0.00179 -0.00596 0.00326 0.00592 0.38802 A1 -0.00101 0.01464 -0.00004 0.00096 -0.00230 A2 0.00105 0.00498 -0.00149 0.00059 -0.00041 A3 0.00807 -0.01527 -0.00578 -0.00393 0.02220 A4 0.00082 -0.00298 -0.00054 0.00058 -0.00173 A5 -0.00065 0.00071 0.00029 -0.00002 -0.00052 A6 0.00053 -0.00117 -0.00036 -0.00037 0.00073 A7 -0.00302 -0.12329 0.03454 0.02909 -0.05205 A8 0.04381 0.22403 -0.06381 -0.05050 0.15326 A9 0.04098 0.17460 -0.03113 -0.01944 0.10170 A10 -0.01313 0.01765 -0.00274 0.00001 -0.00109 A11 0.00459 0.09807 -0.02908 0.00707 0.01134 A12 0.00466 -0.03812 0.00129 0.00117 -0.00388 A13 -0.00042 0.04207 -0.00205 0.00271 -0.01894 A14 0.00220 0.04538 0.00484 -0.01793 0.00146 D1 -0.00119 0.03811 0.00016 -0.00131 0.00237 D2 -0.00306 0.02422 0.00246 0.00051 -0.00343 D3 -0.00030 -0.01389 -0.00031 -0.00031 -0.00002 D4 0.00234 0.00823 -0.00153 0.00061 0.00059 D5 0.00172 -0.00086 -0.00051 -0.00004 0.00132 D6 -0.04247 0.02131 0.00043 0.00262 0.00010 D7 0.06130 0.05939 -0.01137 -0.01523 0.04976 D8 -0.02259 0.05210 -0.00442 -0.00078 -0.00404 D9 -0.00057 -0.00183 0.00371 -0.00035 0.00136 D10 0.02524 0.14122 -0.00920 -0.01175 0.05154 D11 -0.00130 -0.00977 -0.00558 0.00091 -0.00235 D12 -0.00098 0.00486 -0.00048 0.00729 0.01163 D13 -0.00182 -0.01520 -0.00015 -0.00943 -0.01601 A1 A2 A3 A4 A5 A1 0.25896 A2 0.11664 0.28504 A3 -0.05751 -0.01961 0.64627 A4 -0.00153 0.00000 -0.02080 0.26451 A5 -0.00517 -0.00498 0.03156 0.09171 0.26309 A6 0.00459 0.02318 0.13924 -0.02206 0.00605 A7 -0.03776 -0.02245 0.27439 -0.02225 -0.00762 A8 -0.01650 -0.01350 -0.05061 0.05182 0.01101 A9 -0.02697 -0.04353 -0.04912 0.02014 -0.01548 A10 -0.00201 -0.00282 -0.00835 -0.00348 0.00251 A11 -0.00146 0.01068 -0.01367 -0.00008 -0.00583 A12 0.00018 0.00083 0.00165 -0.00088 0.00050 A13 -0.00212 -0.00297 -0.01043 0.00011 0.00042 A14 0.00016 0.00049 0.00545 -0.00024 -0.00012 D1 -0.02505 -0.05798 -0.09879 -0.00179 0.00099 D2 0.03608 -0.03182 -0.11337 -0.00208 -0.00039 D3 0.00216 0.00256 0.00184 -0.01368 -0.05134 D4 -0.00457 -0.00161 -0.00566 0.04982 0.01869 D5 0.00480 -0.01076 -0.03099 -0.00458 0.00408 D6 0.00111 -0.00058 -0.01364 0.00054 0.00483 D7 -0.01455 -0.05487 -0.01817 -0.01010 0.01428 D8 0.01565 -0.04316 -0.24348 0.00428 0.00229 D9 -0.00031 -0.00068 -0.00034 -0.00019 0.00032 D10 -0.00697 -0.03953 -0.19187 0.00483 -0.00656 D11 0.00013 0.00108 0.00260 0.00089 0.00021 D12 -0.00258 0.00011 -0.01410 -0.00009 -0.00033 D13 0.00199 -0.00344 -0.02209 0.00002 0.00127 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00395 8.42803 A8 -0.00355 -7.05671 6.79493 A9 -0.00291 1.27808 -0.71139 1.06384 A10 -0.00100 -0.02065 -0.01073 0.00800 0.19472 A11 -0.00360 0.31713 -0.36670 0.20161 -0.00689 A12 0.00037 0.00454 -0.00927 -0.01260 -0.00650 A13 0.00078 -0.00520 -0.02878 -0.06671 -0.00091 A14 -0.00062 -0.02760 -0.01828 -0.03864 -0.00225 D1 -0.00045 0.03408 -0.22376 -0.09703 -0.00276 D2 0.00099 -0.04480 -0.00092 0.07761 0.00075 D3 -0.00897 0.00817 0.07361 0.02684 -0.00681 D4 -0.00438 -0.00934 -0.04620 0.00369 -0.00734 D5 -0.02717 0.00371 -0.00464 -0.00036 0.00018 D6 -0.00101 -0.09683 0.07430 -0.11695 0.06603 D7 0.00140 0.79414 -0.44197 0.35868 -0.06593 D8 0.00409 0.14036 -0.18041 -0.04038 0.04911 D9 0.00011 -0.12683 0.14916 -0.02349 -0.00498 D10 0.00070 0.69346 -0.41224 0.35781 -0.02789 D11 -0.00028 -0.02710 0.02887 -0.00257 -0.02620 D12 0.00083 0.02629 -0.11240 -0.17842 -0.00171 D13 0.00079 -0.04803 0.21164 0.13487 0.00675 A11 A12 A13 A14 D1 A11 0.64556 A12 0.14027 0.29815 A13 -0.00482 0.00586 0.26219 A14 -0.01588 -0.02233 0.09034 0.26321 D1 -0.01947 -0.00112 -0.00027 0.00018 0.15272 D2 -0.03760 -0.00153 0.00234 -0.00177 0.10846 D3 0.00745 -0.00067 0.00167 0.00268 0.00177 D4 -0.00012 -0.00071 -0.00241 -0.00251 -0.00161 D5 -0.00148 0.00030 -0.00013 -0.00078 0.01696 D6 0.03782 -0.00763 0.01175 0.00271 -0.00139 D7 -0.23930 0.00355 -0.01986 -0.04267 -0.04186 D8 -0.21822 -0.02805 0.02934 -0.04086 0.05837 D9 -0.00135 0.01791 0.00016 0.00086 -0.00009 D10 -0.06415 -0.03377 -0.00643 -0.05675 -0.02673 D11 0.03151 0.02716 -0.00403 0.00461 -0.00021 D12 -0.10447 0.00443 -0.02059 -0.05170 -0.00381 D13 -0.00263 0.00904 0.05316 0.01484 0.00615 D2 D3 D4 D5 D6 D2 0.22510 D3 -0.00425 0.15125 D4 -0.00195 -0.03112 0.13572 D5 0.03692 -0.01960 -0.01545 0.09908 D6 0.00277 0.00002 -0.00232 0.00003 0.88637 D7 0.16661 -0.07646 -0.06349 -0.00403 -0.90267 D8 0.18427 -0.00970 0.00558 -0.00277 0.25671 D9 0.00009 0.00072 -0.00341 -0.00098 0.22519 D10 0.09563 0.01365 -0.00078 -0.00177 -0.00519 D11 0.00006 -0.00045 -0.00010 -0.00176 0.00258 D12 0.00127 0.00264 -0.00155 -0.00005 -0.00642 D13 0.01319 -0.00292 0.00099 -0.00054 0.00453 D7 D8 D9 D10 D11 D7 1.62693 D8 0.17092 0.94245 D9 -0.21815 -0.13892 0.26499 D10 0.31945 0.42286 0.00963 0.66987 D11 0.00136 -0.00018 0.00325 -0.05824 0.09906 D12 -0.01935 0.05317 -0.00282 -0.02627 -0.01557 D13 0.11799 0.12990 0.00169 0.22425 -0.01947 D12 D13 D12 0.13834 D13 -0.03407 0.15471 ANGLE THETA= 138.79662 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 36 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05010 -0.00126 0.00000 -0.00233 -0.00233 2.04777 B2 2.04446 0.00124 0.00000 0.00227 0.00227 2.04673 B3 2.83659 -0.00010 0.00000 -0.00034 -0.00034 2.83625 B4 2.49096 0.00024 0.00000 0.00058 0.00058 2.49154 B5 2.02707 -0.00190 0.00000 -0.00347 -0.00347 2.02360 B6 2.02848 0.00067 0.00000 0.00127 0.00127 2.02974 B7 2.03350 -0.00029 0.00000 -0.00045 -0.00045 2.03305 B8 5.62022 -0.00007 0.00000 -0.00026 -0.00026 5.61996 B9 4.86882 0.00023 0.00000 -0.00001 -0.00001 4.86882 B10 2.49115 0.00017 0.00000 0.00043 0.00043 2.49158 B11 2.02185 0.00068 0.00000 0.00105 0.00105 2.02290 B12 2.83648 -0.00004 0.00000 -0.00024 -0.00024 2.83624 B13 2.03347 -0.00027 0.00000 -0.00039 -0.00039 2.03309 B14 2.04615 0.00057 0.00000 0.00101 0.00101 2.04715 B15 2.05036 -0.00149 0.00000 -0.00277 -0.00277 2.04759 A1 1.89030 0.00000 0.00000 0.00010 0.00010 1.89039 A2 1.94057 -0.00001 0.00000 0.00008 0.00008 1.94065 A3 2.13368 -0.00006 0.00000 -0.00004 -0.00004 2.13364 A4 2.12874 -0.00001 0.00000 -0.00008 -0.00008 2.12866 A5 2.13285 -0.00013 0.00000 -0.00039 -0.00039 2.13246 A6 2.03953 0.00000 0.00000 0.00005 0.00005 2.03957 A7 1.94656 -0.00024 0.00000 -0.00012 -0.00012 1.94643 A8 1.58407 0.00020 0.00000 0.00004 0.00004 1.58411 A9 1.58406 0.00011 0.00000 0.00000 0.00000 1.58406 A10 1.38740 0.00006 0.00000 0.00025 0.00025 1.38764 A11 2.13384 -0.00004 0.00000 -0.00007 -0.00007 2.13377 A12 2.09240 -0.00006 0.00000 -0.00016 -0.00016 2.09223 A13 1.95075 -0.00007 0.00000 -0.00010 -0.00010 1.95064 A14 1.94040 0.00007 0.00000 0.00030 0.00030 1.94069 D1 2.14931 0.00007 0.00000 0.00063 0.00063 2.14994 D2 0.71402 -0.00007 0.00000 -0.00045 -0.00045 0.71357 D3 -0.21191 -0.00006 0.00000 -0.00016 -0.00016 -0.21207 D4 2.95658 0.00007 0.00000 0.00030 0.00030 2.95687 D5 2.94009 0.00000 0.00000 0.00006 0.00006 2.94015 D6 1.14207 0.00000 0.00000 0.00014 0.00014 1.14221 D7 1.15064 0.00007 0.00000 0.00015 0.00015 1.15079 D8 -0.97184 0.00001 0.00000 -0.00002 -0.00002 -0.97186 D9 1.16492 -0.00007 0.00000 -0.00018 -0.00018 1.16475 D10 1.15053 0.00005 0.00000 0.00018 0.00018 1.15071 D11 -1.78356 0.00001 0.00000 0.00006 0.00006 -1.78350 D12 -3.45493 0.00008 0.00000 0.00041 0.00041 -3.45452 D13 0.71417 -0.00011 0.00000 -0.00054 -0.00054 0.71363 Item Value Threshold Pt 34 Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.003472 0.001800 NO RMS Displacement 0.000937 0.001200 YES Predicted change in energy=-5.883286D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083632( 1) 3 3 H 1 1.083085( 2) 2 108.312( 16) 4 4 C 1 1.500876( 3) 3 111.191( 17) 2 123.183( 30) 0 5 5 C 4 1.318468( 4) 1 122.248( 18) 3 40.885( 31) 0 6 6 H 5 1.070842( 5) 4 121.963( 19) 1 -12.151( 32) 0 7 7 H 5 1.074093( 6) 4 122.181( 20) 1 169.416( 33) 0 8 8 H 4 1.075842( 7) 1 116.859( 21) 5 168.458( 34) 0 9 9 H 5 2.973955( 8) 4 111.523( 22) 1 65.444( 35) 0 10 10 C 5 2.576466( 9) 4 90.763( 23) 1 65.936( 36) 0 11 11 C 10 1.318486( 10) 5 90.760( 24) 4 -55.683( 37) 0 12 12 H 10 1.070470( 11) 5 79.506( 25) 4 66.735( 38) 0 13 13 C 11 1.500873( 12) 10 122.256( 26) 5 65.931( 39) 0 14 14 H 11 1.075864( 13) 10 119.876( 27) 5 -102.187( 40) 0 15 15 H 13 1.083307( 14) 11 111.764( 28) 10 -197.929( 41) 0 16 16 H 13 1.083537( 15) 11 111.193( 29) 10 40.888( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083632 3 1 0 1.028240 0.000000 -0.340289 4 6 0 -0.755697 1.171188 -0.556660 5 6 0 -0.608017 1.575755 -1.802803 6 1 0 0.188008 1.219172 -2.424009 7 1 0 -1.262234 2.300644 -2.250255 8 1 0 -1.565319 1.554784 0.038992 9 1 0 -1.575846 -0.467235 -3.735135 10 6 0 -1.639353 -0.618762 -2.673789 11 6 0 -0.743947 -1.323408 -2.010365 12 1 0 -2.488929 -0.182505 -2.190255 13 6 0 -0.694181 -1.346865 -0.510501 14 1 0 0.094988 -1.750497 -2.531198 15 1 0 -0.124907 -2.191078 -0.140656 16 1 0 -1.690016 -1.395509 -0.086237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083632 0.000000 3 H 1.083085 1.756368 0.000000 4 C 1.500876 2.152514 2.144978 0.000000 5 C 2.470382 3.344279 2.701720 1.318468 0.000000 6 H 2.719843 3.718235 2.556220 2.092815 1.070842 7 H 3.456855 4.242759 3.766590 2.097740 1.074093 8 H 2.206604 2.441076 3.047582 1.075842 2.075832 9 H 4.080788 5.091377 4.304016 3.668757 2.973955 10 C 3.196794 4.145909 3.597797 2.909812 2.576466 11 C 2.519213 3.446402 2.771500 2.887284 2.909760 12 H 3.320436 4.116602 3.978211 2.739564 2.603734 13 C 1.598920 2.199362 2.193115 2.519227 3.196745 14 H 3.078998 4.017495 2.955552 3.627494 3.476885 15 H 2.199138 2.513027 2.484033 3.446127 4.145499 16 H 2.193408 2.484390 3.066089 2.771676 3.598018 6 7 8 9 10 6 H 0.000000 7 H 1.817408 0.000000 8 H 3.041901 2.426689 0.000000 9 H 2.770235 3.156640 4.281671 0.000000 10 C 2.603774 2.973976 3.476919 1.073988 0.000000 11 C 2.739407 3.668776 3.627466 2.097598 1.318486 12 H 3.030731 2.770273 2.973343 1.816989 1.070470 13 C 3.320288 4.080900 3.079024 3.456783 2.470485 14 H 2.973059 4.281673 4.504152 2.426502 2.075835 15 H 4.115996 5.091118 4.017281 4.242304 3.344022 16 H 3.978531 4.304360 2.955582 3.766853 2.702096 11 12 13 14 15 11 C 0.000000 12 H 2.092602 0.000000 13 C 1.500873 2.720005 0.000000 14 H 1.075864 3.041623 2.206564 0.000000 15 H 2.152180 3.718040 1.083307 2.440729 0.000000 16 H 2.145347 2.556664 1.083537 3.047965 1.756547 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.3116 H2-C1-C4=111.7705 H3-C1-C4=111.1911 C1-C4-C5=122.2484 C4-C5-H6=121.9631 C4-C5-H7=122.181 H6-C5-H7=115.8388 C1-C4-H8=116.859 C5-C4-H8=119.8793 C4-C5-H9=111.5225 H6-C5-H9= 68.6685 H7-C5-H9= 89.6977 C4-C5-C10= 90.763 H6-C5-C10= 79.5035 H7-C5-C10=100.9642 H9-C5-C10= 20.7651 C5-C10-C11= 90.76 C5-C10-H12= 79.506 C11-C10-H12=121.9716 C10-C11-C13=122.256 C10-C11-H14=119.8762 C13-C11-H14=116.8542 C11-C13-H15=111.7636 C11-C13-H16=111.1935 H15-C13-H16=108.3185 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769887 1.225031 -0.216319 2 1 0 -1.242909 2.112456 0.187396 3 1 0 -0.817013 1.276097 -1.297173 4 6 0 -1.412966 -0.030577 0.296054 5 6 0 -1.252860 -1.196274 -0.298820 6 1 0 -0.819614 -1.280021 -1.274518 7 1 0 -1.570472 -2.117499 0.153003 8 1 0 -1.856224 0.015026 1.275277 9 1 0 1.571292 -2.116782 -0.153091 10 6 0 1.253327 -1.195858 0.298845 11 6 0 1.412966 -0.030055 -0.295987 12 1 0 0.820306 -1.279947 1.274206 13 6 0 0.769408 1.225360 0.216249 14 1 0 1.856232 0.015713 -1.275224 15 1 0 1.241987 2.112581 -0.187562 16 1 0 0.816487 1.276608 1.297549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5773339 3.8004360 2.3774948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3229161811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.669244327 A.U. after 8 cycles Convg = 0.8541D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001592551 -0.003390087 -0.002642371 2 1 0.000094607 -0.000165570 -0.000377058 3 1 -0.000010891 -0.000109861 -0.000355055 4 6 0.000010559 0.001592262 0.001512311 5 6 0.006767403 0.016766524 0.007809299 6 1 -0.000090430 0.001043710 0.000285535 7 1 0.001167893 0.002449087 0.001365311 8 1 0.000401792 0.000267322 0.000473950 9 1 -0.000952708 -0.002752154 -0.000911665 10 6 -0.006158180 -0.017460875 -0.006890288 11 6 0.000289146 -0.002042556 -0.000738634 12 1 -0.000312987 -0.000652265 -0.000619901 13 6 0.000520440 0.004561661 0.000939529 14 1 -0.000162837 -0.000632698 0.000171149 15 1 -0.000119276 0.000179441 0.000145252 16 1 0.000148021 0.000346058 -0.000167362 ------------------------------------------------------------------- Cartesian Forces: Max 0.017460875 RMS 0.004215228 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000377( 1) 3 H 1 0.000101( 2) 2 -0.000194( 16) 4 C 1 0.000849( 3) 3 -0.000388( 17) 2 0.000322( 30) 0 5 C 4 -0.000635( 4) 1 -0.009110( 18) 3 -0.000639( 31) 0 6 H 5 -0.000580( 5) 4 0.000829( 19) 1 -0.001410( 32) 0 7 H 5 0.000373( 6) 4 -0.001455( 20) 1 0.005030( 33) 0 8 H 4 0.000055( 7) 1 -0.000443( 21) 5 0.001157( 34) 0 9 H 5 0.002793( 8) 4 -0.006731( 22) 1 -0.001457( 35) 0 10 C 5 0.018114( 9) 4 -0.012427( 23) 1 -0.014060( 36) 0 11 C 10 -0.000654( 10) 5 -0.014687( 24) 4 0.005478( 37) 0 12 H 10 -0.000297( 11) 5 0.001720( 25) 4 0.000616( 38) 0 13 C 11 0.000856( 12) 10 -0.008572( 26) 5 -0.010859( 39) 0 14 H 11 0.000041( 13) 10 0.000687( 27) 5 -0.001028( 40) 0 15 H 13 -0.000153( 14) 11 0.000430( 28) 10 -0.000005( 41) 0 16 H 13 -0.000217( 15) 11 -0.000196( 29) 10 -0.000643( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018114113 RMS 0.005555998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 34 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38228 B2 0.01242 0.38570 B3 0.01156 -0.00238 0.48419 B4 -0.01397 0.01555 0.09062 0.52563 B5 -0.00735 0.00614 0.01308 -0.01747 0.39616 B6 0.00227 -0.00245 -0.00153 0.01006 0.00052 B7 -0.00123 0.00030 0.01219 -0.00154 -0.00346 B8 0.00074 -0.00043 -0.00471 0.00364 0.00752 B9 -0.00181 0.00331 -0.01765 0.03467 -0.01214 B10 -0.01527 0.01441 0.02553 -0.07204 -0.02079 B11 0.00335 0.00032 -0.01289 0.01766 0.00649 B12 0.00721 -0.00726 -0.06864 0.02419 0.01395 B13 -0.00253 0.00032 0.00743 -0.00930 -0.00428 B14 0.00338 -0.00144 -0.00635 0.00744 0.00262 B15 -0.00878 0.00770 0.00882 -0.01566 -0.00873 A1 0.00564 0.01880 -0.02985 -0.02121 0.00281 A2 -0.01425 0.01664 0.01209 -0.01183 0.00693 A3 -0.00820 0.01123 0.13779 0.08192 -0.03338 A4 0.00119 0.00043 -0.00510 0.04131 0.00455 A5 0.00167 0.00006 0.00867 0.03868 -0.01833 A6 -0.00153 0.00470 0.04016 -0.03723 -0.00398 A7 0.03579 -0.01566 -0.08844 0.03760 0.07313 A8 -0.10182 0.07864 0.26469 -0.08146 -0.17242 A9 -0.07578 0.07027 0.12381 -0.20390 -0.11595 A10 -0.00132 0.00132 0.01536 -0.01960 -0.00299 A11 -0.01931 0.01859 -0.01011 -0.08591 -0.02889 A12 -0.00069 0.00060 0.00201 -0.00207 -0.00073 A13 0.00149 -0.00193 0.01329 -0.00246 0.00342 A14 -0.00149 0.00178 0.00324 -0.00247 -0.00209 D1 0.00364 0.00373 0.02424 -0.03461 -0.00717 D2 -0.00131 -0.00296 -0.01125 -0.02920 -0.00169 D3 0.00153 -0.00003 -0.01474 0.02500 0.01492 D4 0.00055 0.00053 0.00937 -0.01382 -0.00870 D5 -0.00055 0.00044 -0.00239 0.00993 0.00165 D6 0.00044 0.00040 0.00664 -0.01361 -0.00202 D7 -0.03777 0.02995 0.13613 -0.03680 -0.06002 D8 0.00390 -0.00684 0.04251 -0.04535 0.00534 D9 -0.00052 0.00028 -0.00010 -0.00340 -0.00082 D10 -0.03307 0.02922 0.08091 -0.14258 -0.04848 D11 0.00076 -0.00146 0.00099 0.00015 0.00001 D12 -0.00341 0.00253 0.03661 0.00684 -0.00398 D13 0.00766 -0.00672 -0.01191 -0.00353 0.01134 B6 B7 B8 B9 B10 B6 0.39398 B7 0.00126 0.38675 B8 -0.00188 -0.00210 0.12698 B9 0.00543 -0.00057 -0.03508 0.20067 B10 0.00530 -0.00756 -0.00245 0.04173 0.52469 B11 -0.00011 0.00289 0.00118 0.01072 0.02118 B12 -0.00250 0.00663 -0.00619 -0.01637 0.09335 B13 0.00024 -0.00278 -0.00271 -0.00070 -0.00249 B14 -0.00018 0.00072 -0.00092 0.00660 0.00898 B15 0.00178 -0.00154 0.00651 -0.01162 -0.01465 A1 -0.00234 0.00306 -0.00606 -0.00175 0.00058 A2 -0.00409 0.00736 -0.00340 -0.00474 -0.00020 A3 0.01350 -0.03482 0.02757 0.04807 -0.08812 A4 -0.01944 0.00565 -0.00507 -0.00512 -0.00023 A5 0.00252 -0.00172 -0.00351 -0.00566 -0.00303 A6 0.00102 0.00098 0.00123 -0.00188 0.00048 A7 -0.00895 0.02657 0.80285 -0.01890 0.05291 A8 0.02651 -0.07743 -0.66328 0.38165 -0.26974 A9 0.02488 -0.05323 0.14026 0.38856 -0.11138 A10 0.00070 0.00025 0.00217 0.03616 -0.04204 A11 0.00710 -0.01181 0.02279 0.05578 0.11265 A12 0.00006 -0.00035 -0.00080 -0.00021 0.03743 A13 -0.00136 0.00063 -0.00362 -0.00566 -0.00689 A14 0.00057 -0.00065 -0.00449 -0.00584 -0.00452 D1 0.00335 -0.00190 0.00185 -0.01682 0.00424 D2 0.00062 0.00165 -0.00512 0.01876 0.00551 D3 0.00974 0.00131 0.00720 -0.04075 0.01590 D4 -0.00881 -0.00127 -0.00499 0.02190 -0.00534 D5 -0.00098 0.00576 0.00026 -0.00143 -0.00064 D6 0.00085 0.00289 -0.02360 0.00959 0.04840 D7 0.01007 -0.02697 0.08805 0.17306 -0.21232 D8 -0.00255 0.00408 -0.00210 -0.00007 -0.04671 D9 -0.00035 -0.00072 -0.00255 -0.00305 0.03285 D10 0.00686 -0.02518 0.08118 0.14766 -0.05539 D11 -0.00008 0.00063 0.00771 -0.00772 0.00175 D12 0.00094 -0.00180 0.00156 -0.01547 -0.03474 D13 -0.00382 0.00355 -0.00455 0.03318 0.00429 B11 B12 B13 B14 B15 B11 0.39210 B12 -0.01426 0.48178 B13 0.00330 0.01491 0.38499 B14 -0.00192 -0.00142 0.00226 0.39128 B15 0.00601 0.01479 -0.00278 0.00752 0.38093 A1 -0.00404 0.01346 0.00126 -0.00130 0.00400 A2 -0.00167 0.00365 -0.00028 -0.00137 0.00510 A3 0.02838 -0.00980 -0.01413 0.01184 -0.02128 A4 -0.00082 -0.00245 -0.00001 -0.00092 0.00229 A5 -0.00107 0.00080 0.00043 -0.00040 0.00049 A6 0.00058 -0.00114 -0.00038 -0.00034 0.00062 A7 -0.03020 -0.10349 0.04160 0.00153 0.02010 A8 0.15807 0.22937 -0.10691 0.04424 -0.10443 A9 0.13223 0.19901 -0.06860 0.05141 -0.09370 A10 -0.01171 0.01795 -0.00331 0.00113 -0.00418 A11 0.02593 0.10409 -0.03789 0.02357 -0.03421 A12 0.00558 -0.03724 0.00081 0.00173 -0.00553 A13 -0.00216 0.04219 -0.00143 0.00122 -0.01490 A14 0.00234 0.04522 0.00481 -0.01777 0.00106 D1 0.00214 0.03894 -0.00120 0.00129 -0.00480 D2 -0.00557 0.02339 0.00351 -0.00140 0.00187 D3 -0.00094 -0.01342 -0.00014 -0.00096 0.00168 D4 0.00205 0.00766 -0.00133 0.00051 0.00094 D5 0.00209 -0.00064 -0.00068 0.00022 0.00059 D6 -0.04193 0.02264 0.00002 0.00276 -0.00044 D7 0.10592 0.07044 -0.02956 0.01963 -0.04625 D8 -0.02731 0.05236 -0.00272 -0.00480 0.00683 D9 -0.00020 -0.00138 0.00350 -0.00015 0.00075 D10 0.06864 0.15455 -0.02728 0.02154 -0.04052 D11 -0.00185 -0.00983 -0.00537 0.00045 -0.00112 D12 0.00152 0.00497 -0.00142 0.00936 0.00600 D13 -0.00787 -0.01543 0.00213 -0.01446 -0.00233 A1 A2 A3 A4 A5 A1 0.25845 A2 0.11611 0.28450 A3 -0.05479 -0.01663 0.63313 A4 -0.00147 -0.00002 -0.02175 0.26482 A5 -0.00517 -0.00499 0.03140 0.09178 0.26310 A6 0.00460 0.02319 0.13917 -0.02206 0.00605 A7 -0.03376 -0.02011 0.23610 -0.01462 -0.00586 A8 -0.00835 -0.00266 -0.07210 0.04053 0.00867 A9 -0.01479 -0.03016 -0.10780 0.01585 -0.01619 A10 -0.00184 -0.00263 -0.00910 -0.00356 0.00249 A11 0.00147 0.01388 -0.02802 -0.00101 -0.00598 A12 0.00048 0.00111 -0.00026 -0.00077 0.00053 A13 -0.00219 -0.00309 -0.01052 0.00033 0.00046 A14 0.00013 0.00046 0.00576 -0.00030 -0.00013 D1 -0.02462 -0.05751 -0.10080 -0.00196 0.00096 D2 0.03570 -0.03222 -0.11144 -0.00200 -0.00038 D3 0.00225 0.00261 0.00093 -0.01350 -0.05130 D4 -0.00475 -0.00176 -0.00445 0.04972 0.01866 D5 0.00488 -0.01067 -0.03148 -0.00457 0.00408 D6 0.00152 -0.00022 -0.01643 0.00079 0.00489 D7 -0.00884 -0.04855 -0.04503 -0.01241 0.01388 D8 0.01545 -0.04350 -0.24359 0.00486 0.00242 D9 -0.00016 -0.00054 -0.00132 -0.00013 0.00034 D10 -0.00069 -0.03277 -0.22332 0.00319 -0.00679 D11 0.00008 0.00102 0.00277 0.00094 0.00022 D12 -0.00241 0.00034 -0.01454 -0.00034 -0.00039 D13 0.00157 -0.00400 -0.02108 0.00063 0.00139 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00391 8.60552 A8 -0.00381 -7.39055 7.01429 A9 -0.00321 1.10528 -0.80560 0.80191 A10 -0.00100 -0.02372 -0.01112 0.00466 0.19468 A11 -0.00367 0.27813 -0.39281 0.13753 -0.00772 A12 0.00036 0.00576 -0.01874 -0.02115 -0.00663 A13 0.00079 0.00084 -0.03483 -0.06714 -0.00093 A14 -0.00062 -0.02877 -0.01584 -0.03726 -0.00223 D1 -0.00046 0.02744 -0.22629 -0.10597 -0.00287 D2 0.00100 -0.04076 0.00372 0.08624 0.00086 D3 -0.00897 0.01237 0.06569 0.02273 -0.00688 D4 -0.00437 -0.01112 -0.03925 0.00912 -0.00726 D5 -0.02717 0.00357 -0.00665 -0.00256 0.00015 D6 -0.00102 -0.09234 0.05789 -0.12948 0.06584 D7 0.00125 0.70549 -0.47612 0.23884 -0.06743 D8 0.00410 0.15637 -0.19590 -0.04097 0.04905 D9 0.00011 -0.12586 0.14397 -0.02789 -0.00505 D10 0.00055 0.61927 -0.48003 0.21729 -0.02974 D11 -0.00027 -0.02563 0.02823 -0.00182 -0.02619 D12 0.00082 0.01894 -0.10743 -0.18035 -0.00172 D13 0.00081 -0.03007 0.19921 0.13929 0.00676 A11 A12 A13 A14 D1 A11 0.62992 A12 0.13825 0.29804 A13 -0.00485 0.00600 0.26233 A14 -0.01556 -0.02233 0.09030 0.26322 D1 -0.02167 -0.00143 -0.00031 0.00024 0.15241 D2 -0.03551 -0.00129 0.00232 -0.00180 0.10876 D3 0.00653 -0.00064 0.00181 0.00265 0.00161 D4 0.00115 -0.00066 -0.00252 -0.00250 -0.00141 D5 -0.00200 0.00026 -0.00011 -0.00078 0.01689 D6 0.03490 -0.00774 0.01200 0.00268 -0.00185 D7 -0.26873 -0.00059 -0.02026 -0.04196 -0.04592 D8 -0.21818 -0.02769 0.02970 -0.04097 0.05831 D9 -0.00238 0.01785 0.00024 0.00085 -0.00025 D10 -0.09832 -0.03792 -0.00626 -0.05614 -0.03157 D11 0.03170 0.02721 -0.00401 0.00460 -0.00019 D12 -0.10501 0.00423 -0.02072 -0.05165 -0.00386 D13 -0.00138 0.00954 0.05349 0.01471 0.00627 D2 D3 D4 D5 D6 D2 0.22483 D3 -0.00416 0.15134 D4 -0.00210 -0.03116 0.13571 D5 0.03699 -0.01960 -0.01543 0.09907 D6 0.00311 0.00013 -0.00230 -0.00002 0.88633 D7 0.17061 -0.07856 -0.06083 -0.00508 -0.90882 D8 0.18420 -0.00932 0.00529 -0.00270 0.25740 D9 0.00021 0.00074 -0.00339 -0.00100 0.22515 D10 0.10015 0.01188 0.00180 -0.00286 -0.01111 D11 0.00003 -0.00041 -0.00013 -0.00175 0.00266 D12 0.00137 0.00247 -0.00140 -0.00010 -0.00678 D13 0.01296 -0.00249 0.00062 -0.00043 0.00540 D7 D8 D9 D10 D11 D7 1.57242 D8 0.17011 0.94337 D9 -0.22029 -0.13871 0.26496 D10 0.25455 0.42359 0.00752 0.59566 D11 0.00167 -0.00012 0.00327 -0.05778 0.09906 D12 -0.02004 0.05282 -0.00294 -0.02769 -0.01558 D13 0.11952 0.13075 0.00196 0.22758 -0.01943 D12 D13 D12 0.13845 D13 -0.03435 0.15541 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.76221 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 33 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04777 0.00004 0.00024 -0.00020 0.00005 2.04782 B2 2.04673 -0.00006 -0.00024 0.00018 -0.00006 2.04668 B3 2.83625 0.00008 0.00004 0.00019 0.00023 2.83647 B4 2.49154 -0.00013 -0.00006 -0.00020 -0.00026 2.49128 B5 2.02360 0.00017 0.00036 -0.00015 0.00021 2.02381 B6 2.02974 -0.00008 -0.00013 0.00001 -0.00012 2.02962 B7 2.03305 -0.00003 0.00005 -0.00013 -0.00008 2.03297 B8 5.61996 0.00009 0.00003 -0.00005 -0.00003 5.61993 B9 4.86882 0.00000 0.00000 0.00001 0.00001 4.86883 B10 2.49158 -0.00016 -0.00004 -0.00022 -0.00026 2.49131 B11 2.02290 0.00005 -0.00011 0.00027 0.00016 2.02306 B12 2.83624 0.00008 0.00003 0.00019 0.00021 2.83645 B13 2.03309 -0.00005 0.00004 -0.00017 -0.00013 2.03296 B14 2.04715 -0.00001 -0.00011 0.00013 0.00003 2.04718 B15 2.04759 0.00005 0.00029 -0.00023 0.00006 2.04765 A1 1.89039 0.00001 -0.00001 -0.00006 -0.00007 1.89032 A2 1.94065 0.00000 -0.00001 -0.00010 -0.00011 1.94054 A3 2.13364 -0.00001 0.00000 -0.00004 -0.00004 2.13360 A4 2.12866 0.00004 0.00001 0.00011 0.00012 2.12878 A5 2.13246 0.00003 0.00004 0.00004 0.00008 2.13254 A6 2.03957 -0.00001 0.00000 -0.00004 -0.00005 2.03953 A7 1.94643 0.00020 0.00001 0.00011 0.00012 1.94656 A8 1.58411 -0.00016 0.00000 0.00001 0.00001 1.58412 A9 1.58406 -0.00009 0.00000 0.00000 0.00000 1.58407 A10 1.38764 -0.00004 -0.00003 -0.00010 -0.00012 1.38752 A11 2.13377 -0.00004 0.00001 -0.00004 -0.00003 2.13374 A12 2.09223 0.00001 0.00002 0.00003 0.00005 2.09228 A13 1.95064 0.00000 0.00001 -0.00008 -0.00007 1.95057 A14 1.94069 -0.00003 -0.00003 -0.00010 -0.00013 1.94057 D1 2.14994 -0.00011 -0.00007 -0.00042 -0.00049 2.14945 D2 0.71357 0.00006 0.00005 0.00027 0.00031 0.71389 D3 -0.21207 0.00002 0.00002 0.00000 0.00002 -0.21205 D4 2.95687 -0.00007 -0.00003 -0.00026 -0.00029 2.95658 D5 2.94015 -0.00001 -0.00001 -0.00012 -0.00012 2.94003 D6 1.14221 -0.00001 -0.00001 -0.00005 -0.00007 1.14214 D7 1.15079 -0.00006 -0.00002 -0.00009 -0.00010 1.15069 D8 -0.97186 -0.00004 0.00000 -0.00006 -0.00006 -0.97192 D9 1.16475 0.00001 0.00002 0.00000 0.00002 1.16476 D10 1.15071 -0.00006 -0.00002 -0.00008 -0.00010 1.15061 D11 -1.78350 0.00001 -0.00001 0.00005 0.00004 -1.78346 D12 -3.45452 -0.00008 -0.00004 -0.00017 -0.00021 -3.45473 D13 0.71363 0.00014 0.00006 0.00039 0.00045 0.71408 Item Value Threshold Pt 34 Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in energy=-5.629051D-08 Optimization completed. -- Optimized point # 34 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0837 -DE/DX = -0.0004 ! ! B2 1.0831 -DE/DX = 0.0001 ! ! B3 1.501 -DE/DX = 0.0008 ! ! B4 1.3183 -DE/DX = -0.0006 ! ! B5 1.071 -DE/DX = -0.0006 ! ! B6 1.074 -DE/DX = 0.0004 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 2.9739 -DE/DX = 0.0028 ! ! B9 2.5765 -DE/DX = 0.0181 ! ! B10 1.3183 -DE/DX = -0.0007 ! ! B11 1.0706 -DE/DX = -0.0003 ! ! B12 1.501 -DE/DX = 0.0009 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0833 -DE/DX = -0.0002 ! ! B15 1.0836 -DE/DX = -0.0002 ! ! A1 108.3075 -DE/DX = -0.0002 ! ! A2 111.185 -DE/DX = -0.0004 ! ! A3 122.2462 -DE/DX = -0.0091 ! ! A4 121.97 -DE/DX = 0.0008 ! ! A5 122.1856 -DE/DX = -0.0015 ! ! A6 116.8562 -DE/DX = -0.0004 ! ! A7 111.5295 -DE/DX = -0.0067 ! ! A8 90.7635 -DE/DX = -0.0124 ! ! A9 90.7603 -DE/DX = -0.0147 ! ! A10 79.4988 -DE/DX = 0.0017 ! ! A11 122.2541 -DE/DX = -0.0086 ! ! A12 119.8789 -DE/DX = 0.0007 ! ! A13 111.7595 -DE/DX = 0.0004 ! ! A14 111.1862 -DE/DX = -0.0002 ! ! D1 123.1546 -DE/DX = 0.0003 ! ! D2 40.9026 -DE/DX = -0.0006 ! ! D3 -12.1494 -DE/DX = -0.0014 ! ! D4 169.3997 -DE/DX = 0.005 ! ! D5 168.4514 -DE/DX = 0.0012 ! ! D6 65.4397 -DE/DX = -0.0015 ! ! D7 65.9297 -DE/DX = -0.0141 ! ! D8 -55.6868 -DE/DX = 0.0055 ! ! D9 66.736 -DE/DX = 0.0006 ! ! D10 65.9249 -DE/DX = -0.0109 ! ! D11 -102.1847 -DE/DX = -0.001 ! ! D12 -197.9414 -DE/DX = 0.0 ! ! D13 40.9136 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.88712 NET REACTION COORDINATE UP TO THIS POINT = 3.39654 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082829( 1) 3 3 H 1 1.083896( 2) 2 108.262( 16) 4 4 C 1 1.501827( 3) 3 111.108( 17) 2 122.949( 30) 0 5 5 C 4 1.317944( 4) 1 122.332( 18) 3 40.651( 31) 0 6 6 H 5 1.070223( 5) 4 121.982( 19) 1 -11.573( 32) 0 7 7 H 5 1.074194( 6) 4 122.174( 20) 1 169.723( 33) 0 8 8 H 4 1.075417( 7) 1 116.831( 21) 5 168.874( 34) 0 9 9 H 5 2.997968( 8) 4 111.001( 22) 1 65.485( 35) 0 10 10 C 5 2.594630( 9) 4 90.422( 23) 1 65.984( 36) 0 11 11 C 10 1.317853( 10) 5 90.420( 24) 4 -55.672( 37) 0 12 12 H 10 1.071472( 11) 5 79.239( 25) 4 66.851( 38) 0 13 13 C 11 1.501828( 12) 10 122.337( 26) 5 65.983( 39) 0 14 14 H 11 1.075311( 13) 10 119.889( 27) 5 -102.560( 40) 0 15 15 H 13 1.083861( 14) 11 111.669( 28) 10 -198.380( 41) 0 16 16 H 13 1.082551( 15) 11 111.117( 29) 10 40.677( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082829 3 1 0 1.029301 0.000000 -0.339661 4 6 0 -0.752395 1.175713 -0.554154 5 6 0 -0.599652 1.588287 -1.796502 6 1 0 0.192729 1.228994 -2.419734 7 1 0 -1.248930 2.320101 -2.240101 8 1 0 -1.559723 1.560582 0.043022 9 1 0 -1.577255 -0.473354 -3.741173 10 6 0 -1.639723 -0.619351 -2.677803 11 6 0 -0.743320 -1.318952 -2.011652 12 1 0 -2.487931 -0.177433 -2.194789 13 6 0 -0.694806 -1.340900 -0.510769 14 1 0 0.094350 -1.749274 -2.530714 15 1 0 -0.128548 -2.187883 -0.141003 16 1 0 -1.690650 -1.389335 -0.089029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082829 0.000000 3 H 1.083896 1.755830 0.000000 4 C 1.501827 2.151305 2.145402 0.000000 5 C 2.471772 3.342571 2.701579 1.317944 0.000000 6 H 2.720787 3.716923 2.556752 2.092006 1.070223 7 H 3.458431 4.240820 3.766281 2.097281 1.074194 8 H 2.206808 2.439129 3.047114 1.075417 2.075175 9 H 4.087563 5.097331 4.311436 3.681969 2.997968 10 C 3.200456 4.149053 3.601971 2.918816 2.594630 11 C 2.517718 3.444992 2.770807 2.889244 2.918727 12 H 3.322406 4.118745 3.980439 2.744953 2.615721 13 C 1.594256 2.195523 2.190852 2.517645 3.200359 14 H 3.077885 4.015788 2.955471 3.630333 3.487122 15 H 2.196187 2.510204 2.483327 3.445817 4.149948 16 H 2.190086 2.482298 3.064507 2.770584 3.601662 6 7 8 9 10 6 H 0.000000 7 H 1.816910 0.000000 8 H 3.040757 2.426131 0.000000 9 H 2.788733 3.188166 4.296199 0.000000 10 C 2.615504 2.997446 3.487320 1.075161 0.000000 11 C 2.744950 3.681105 3.630415 2.098029 1.317853 12 H 3.035552 2.788343 2.981621 1.818847 1.071472 13 C 3.322081 4.086633 3.077883 3.459315 2.471748 14 H 2.981959 4.295192 4.507241 2.426406 2.074938 15 H 4.119573 5.097390 4.016605 4.242591 3.343545 16 H 3.979316 4.310701 2.955773 3.766966 2.701337 11 12 13 14 15 11 C 0.000000 12 H 2.092910 0.000000 13 C 1.501828 2.721190 0.000000 14 H 1.075311 3.041661 2.206743 0.000000 15 H 2.152281 3.718417 1.083861 2.439832 0.000000 16 H 2.144497 2.557066 1.082551 3.045916 1.755147 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2625 H2-C1-C4=111.6531 H3-C1-C4=111.1077 C1-C4-C5=122.3322 C4-C5-H6=121.9817 C4-C5-H7=122.1738 H6-C5-H7=115.8328 C1-C4-H8=116.8314 C5-C4-H8=119.8954 C4-C5-H9=111.0014 H6-C5-H9= 68.4585 H7-C5-H9= 90.2019 C4-C5-C10= 90.4223 H6-C5-C10= 79.2424 H7-C5-C10=101.3674 H9-C5-C10= 20.5849 C5-C10-C11= 90.42 C5-C10-H12= 79.2389 C11-C10-H12=121.9748 C10-C11-C13=122.3368 C10-C11-H14=119.8889 C13-C11-H14=116.833 C11-C13-H15=111.6686 C11-C13-H16=111.1169 H15-C13-H16=108.2238 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767608 1.224615 0.215377 2 1 0 1.241084 2.111187 -0.187522 3 1 0 0.816888 1.274976 1.296980 4 6 0 1.413653 -0.030357 -0.297613 5 6 0 1.262252 -1.195713 0.299045 6 1 0 0.826348 -1.281643 1.272688 7 1 0 1.586460 -2.115392 -0.151480 8 1 0 1.857762 0.017263 -1.275887 9 1 0 -1.587221 -2.115886 0.152082 10 6 0 -1.262527 -1.195497 -0.298949 11 6 0 -1.413631 -0.030116 0.297534 12 1 0 -0.826070 -1.281621 -1.273700 13 6 0 -0.767317 1.224698 -0.215501 14 1 0 -1.857687 0.017597 1.275712 15 1 0 -1.240948 2.112402 0.187501 16 1 0 -0.816832 1.275333 -1.295733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5801518 3.7816759 2.3710472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1977994815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.670173925 A.U. after 13 cycles Convg = 0.2705D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794543 -0.002303159 -0.003082080 2 1 0.000137143 -0.000187744 0.000260798 3 1 -0.000504394 -0.000129662 -0.000217168 4 6 0.000387623 0.001441065 0.001731914 5 6 0.006040171 0.016396091 0.007492138 6 1 0.000333578 0.000870748 0.000027692 7 1 0.001162768 0.002329764 0.001401397 8 1 0.000152833 0.000375158 0.000644671 9 1 -0.000972690 -0.002802342 -0.000013195 10 6 -0.006648983 -0.016089054 -0.007382270 11 6 0.000229434 -0.002313497 -0.000256357 12 1 0.000219323 -0.000985479 -0.000967345 13 6 0.000883011 0.003362325 0.000275219 14 1 0.000162920 -0.000787351 -0.000024731 15 1 -0.000229205 0.000414313 -0.000004356 16 1 -0.000558990 0.000408824 0.000113674 ------------------------------------------------------------------- Cartesian Forces: Max 0.016396091 RMS 0.004031277 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000261( 1) 3 H 1 -0.000411( 2) 2 -0.000281( 16) 4 C 1 0.000348( 3) 3 -0.000437( 17) 2 0.000365( 30) 0 5 C 4 -0.000300( 4) 1 -0.008350( 18) 3 -0.000746( 31) 0 6 H 5 -0.000061( 5) 4 0.000757( 19) 1 -0.001462( 32) 0 7 H 5 0.000306( 6) 4 -0.001486( 20) 1 0.004894( 33) 0 8 H 4 0.000378( 7) 1 -0.000435( 21) 5 0.001134( 34) 0 9 H 5 0.002253( 8) 4 -0.010832( 22) 1 -0.001384( 35) 0 10 C 5 0.018788( 9) 4 -0.003380( 23) 1 -0.011671( 36) 0 11 C 10 -0.000192( 10) 5 -0.009806( 24) 4 0.005434( 37) 0 12 H 10 -0.001016( 11) 5 0.001833( 25) 4 0.000638( 38) 0 13 C 11 0.000326( 12) 10 -0.007861( 26) 5 -0.008605( 39) 0 14 H 11 0.000454( 13) 10 0.000680( 27) 5 -0.001011( 40) 0 15 H 13 -0.000445( 14) 11 0.000323( 28) 10 0.000070( 41) 0 16 H 13 0.000540( 15) 11 -0.000230( 29) 10 -0.000827( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018788005 RMS 0.004870097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 35 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38228 B2 0.01242 0.38570 B3 0.01156 -0.00238 0.48419 B4 -0.01397 0.01555 0.09062 0.52563 B5 -0.00735 0.00614 0.01308 -0.01747 0.39616 B6 0.00227 -0.00245 -0.00153 0.01006 0.00052 B7 -0.00123 0.00030 0.01219 -0.00154 -0.00346 B8 0.00074 -0.00043 -0.00471 0.00364 0.00752 B9 -0.00181 0.00331 -0.01765 0.03467 -0.01214 B10 -0.01527 0.01441 0.02553 -0.07204 -0.02079 B11 0.00335 0.00032 -0.01289 0.01766 0.00649 B12 0.00721 -0.00726 -0.06864 0.02419 0.01395 B13 -0.00253 0.00032 0.00743 -0.00930 -0.00428 B14 0.00338 -0.00144 -0.00635 0.00744 0.00262 B15 -0.00878 0.00770 0.00882 -0.01566 -0.00873 A1 0.00564 0.01880 -0.02985 -0.02121 0.00281 A2 -0.01425 0.01664 0.01209 -0.01183 0.00693 A3 -0.00820 0.01123 0.13779 0.08192 -0.03338 A4 0.00119 0.00043 -0.00510 0.04131 0.00455 A5 0.00167 0.00006 0.00867 0.03868 -0.01833 A6 -0.00153 0.00470 0.04016 -0.03723 -0.00398 A7 0.03579 -0.01566 -0.08844 0.03760 0.07313 A8 -0.10182 0.07864 0.26469 -0.08146 -0.17242 A9 -0.07578 0.07027 0.12381 -0.20390 -0.11595 A10 -0.00132 0.00132 0.01536 -0.01960 -0.00299 A11 -0.01931 0.01859 -0.01011 -0.08591 -0.02889 A12 -0.00069 0.00060 0.00201 -0.00207 -0.00073 A13 0.00149 -0.00193 0.01329 -0.00246 0.00342 A14 -0.00149 0.00178 0.00324 -0.00247 -0.00209 D1 0.00364 0.00373 0.02424 -0.03461 -0.00717 D2 -0.00131 -0.00296 -0.01125 -0.02920 -0.00169 D3 0.00153 -0.00003 -0.01474 0.02500 0.01492 D4 0.00055 0.00053 0.00937 -0.01382 -0.00870 D5 -0.00055 0.00044 -0.00239 0.00993 0.00165 D6 0.00044 0.00040 0.00664 -0.01361 -0.00202 D7 -0.03777 0.02995 0.13613 -0.03680 -0.06002 D8 0.00390 -0.00684 0.04251 -0.04535 0.00534 D9 -0.00052 0.00028 -0.00010 -0.00340 -0.00082 D10 -0.03307 0.02922 0.08091 -0.14258 -0.04848 D11 0.00076 -0.00146 0.00099 0.00015 0.00001 D12 -0.00341 0.00253 0.03661 0.00684 -0.00398 D13 0.00766 -0.00672 -0.01191 -0.00353 0.01134 B6 B7 B8 B9 B10 B6 0.39398 B7 0.00126 0.38675 B8 -0.00188 -0.00210 0.12698 B9 0.00543 -0.00057 -0.03508 0.20067 B10 0.00530 -0.00756 -0.00245 0.04173 0.52469 B11 -0.00011 0.00289 0.00118 0.01072 0.02118 B12 -0.00250 0.00663 -0.00619 -0.01637 0.09335 B13 0.00024 -0.00278 -0.00271 -0.00070 -0.00249 B14 -0.00018 0.00072 -0.00092 0.00660 0.00898 B15 0.00178 -0.00154 0.00651 -0.01162 -0.01465 A1 -0.00234 0.00306 -0.00606 -0.00175 0.00058 A2 -0.00409 0.00736 -0.00340 -0.00474 -0.00020 A3 0.01350 -0.03482 0.02757 0.04807 -0.08812 A4 -0.01944 0.00565 -0.00507 -0.00512 -0.00023 A5 0.00252 -0.00172 -0.00351 -0.00566 -0.00303 A6 0.00102 0.00098 0.00123 -0.00188 0.00048 A7 -0.00895 0.02657 0.80285 -0.01890 0.05291 A8 0.02651 -0.07743 -0.66328 0.38165 -0.26974 A9 0.02488 -0.05323 0.14026 0.38856 -0.11138 A10 0.00070 0.00025 0.00217 0.03616 -0.04204 A11 0.00710 -0.01181 0.02279 0.05578 0.11265 A12 0.00006 -0.00035 -0.00080 -0.00021 0.03743 A13 -0.00136 0.00063 -0.00362 -0.00566 -0.00689 A14 0.00057 -0.00065 -0.00449 -0.00584 -0.00452 D1 0.00335 -0.00190 0.00185 -0.01682 0.00424 D2 0.00062 0.00165 -0.00512 0.01876 0.00551 D3 0.00974 0.00131 0.00720 -0.04075 0.01590 D4 -0.00881 -0.00127 -0.00499 0.02190 -0.00534 D5 -0.00098 0.00576 0.00026 -0.00143 -0.00064 D6 0.00085 0.00289 -0.02360 0.00959 0.04840 D7 0.01007 -0.02697 0.08805 0.17306 -0.21232 D8 -0.00255 0.00408 -0.00210 -0.00007 -0.04671 D9 -0.00035 -0.00072 -0.00255 -0.00305 0.03285 D10 0.00686 -0.02518 0.08118 0.14766 -0.05539 D11 -0.00008 0.00063 0.00771 -0.00772 0.00175 D12 0.00094 -0.00180 0.00156 -0.01547 -0.03474 D13 -0.00382 0.00355 -0.00455 0.03318 0.00429 B11 B12 B13 B14 B15 B11 0.39210 B12 -0.01426 0.48178 B13 0.00330 0.01491 0.38499 B14 -0.00192 -0.00142 0.00226 0.39128 B15 0.00601 0.01479 -0.00278 0.00752 0.38093 A1 -0.00404 0.01346 0.00126 -0.00130 0.00400 A2 -0.00167 0.00365 -0.00028 -0.00137 0.00510 A3 0.02838 -0.00980 -0.01413 0.01184 -0.02128 A4 -0.00082 -0.00245 -0.00001 -0.00092 0.00229 A5 -0.00107 0.00080 0.00043 -0.00040 0.00049 A6 0.00058 -0.00114 -0.00038 -0.00034 0.00062 A7 -0.03020 -0.10349 0.04160 0.00153 0.02010 A8 0.15807 0.22937 -0.10691 0.04424 -0.10443 A9 0.13223 0.19901 -0.06860 0.05141 -0.09370 A10 -0.01171 0.01795 -0.00331 0.00113 -0.00418 A11 0.02593 0.10409 -0.03789 0.02357 -0.03421 A12 0.00558 -0.03724 0.00081 0.00173 -0.00553 A13 -0.00216 0.04219 -0.00143 0.00122 -0.01490 A14 0.00234 0.04522 0.00481 -0.01777 0.00106 D1 0.00214 0.03894 -0.00120 0.00129 -0.00480 D2 -0.00557 0.02339 0.00351 -0.00140 0.00187 D3 -0.00094 -0.01342 -0.00014 -0.00096 0.00168 D4 0.00205 0.00766 -0.00133 0.00051 0.00094 D5 0.00209 -0.00064 -0.00068 0.00022 0.00059 D6 -0.04193 0.02264 0.00002 0.00276 -0.00044 D7 0.10592 0.07044 -0.02956 0.01963 -0.04625 D8 -0.02731 0.05236 -0.00272 -0.00480 0.00683 D9 -0.00020 -0.00138 0.00350 -0.00015 0.00075 D10 0.06864 0.15455 -0.02728 0.02154 -0.04052 D11 -0.00185 -0.00983 -0.00537 0.00045 -0.00112 D12 0.00152 0.00497 -0.00142 0.00936 0.00600 D13 -0.00787 -0.01543 0.00213 -0.01446 -0.00233 A1 A2 A3 A4 A5 A1 0.25845 A2 0.11611 0.28450 A3 -0.05479 -0.01663 0.63313 A4 -0.00147 -0.00002 -0.02175 0.26482 A5 -0.00517 -0.00499 0.03140 0.09178 0.26310 A6 0.00460 0.02319 0.13917 -0.02206 0.00605 A7 -0.03376 -0.02011 0.23610 -0.01462 -0.00586 A8 -0.00835 -0.00266 -0.07210 0.04053 0.00867 A9 -0.01479 -0.03016 -0.10780 0.01585 -0.01619 A10 -0.00184 -0.00263 -0.00910 -0.00356 0.00249 A11 0.00147 0.01388 -0.02802 -0.00101 -0.00598 A12 0.00048 0.00111 -0.00026 -0.00077 0.00053 A13 -0.00219 -0.00309 -0.01052 0.00033 0.00046 A14 0.00013 0.00046 0.00576 -0.00030 -0.00013 D1 -0.02462 -0.05751 -0.10080 -0.00196 0.00096 D2 0.03570 -0.03222 -0.11144 -0.00200 -0.00038 D3 0.00225 0.00261 0.00093 -0.01350 -0.05130 D4 -0.00475 -0.00176 -0.00445 0.04972 0.01866 D5 0.00488 -0.01067 -0.03148 -0.00457 0.00408 D6 0.00152 -0.00022 -0.01643 0.00079 0.00489 D7 -0.00884 -0.04855 -0.04503 -0.01241 0.01388 D8 0.01545 -0.04350 -0.24359 0.00486 0.00242 D9 -0.00016 -0.00054 -0.00132 -0.00013 0.00034 D10 -0.00069 -0.03277 -0.22332 0.00319 -0.00679 D11 0.00008 0.00102 0.00277 0.00094 0.00022 D12 -0.00241 0.00034 -0.01454 -0.00034 -0.00039 D13 0.00157 -0.00400 -0.02108 0.00063 0.00139 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00391 8.60552 A8 -0.00381 -7.39055 7.01429 A9 -0.00321 1.10528 -0.80560 0.80191 A10 -0.00100 -0.02372 -0.01112 0.00466 0.19468 A11 -0.00367 0.27813 -0.39281 0.13753 -0.00772 A12 0.00036 0.00576 -0.01874 -0.02115 -0.00663 A13 0.00079 0.00084 -0.03483 -0.06714 -0.00093 A14 -0.00062 -0.02877 -0.01584 -0.03726 -0.00223 D1 -0.00046 0.02744 -0.22629 -0.10597 -0.00287 D2 0.00100 -0.04076 0.00372 0.08624 0.00086 D3 -0.00897 0.01237 0.06569 0.02273 -0.00688 D4 -0.00437 -0.01112 -0.03925 0.00912 -0.00726 D5 -0.02717 0.00357 -0.00665 -0.00256 0.00015 D6 -0.00102 -0.09234 0.05789 -0.12948 0.06584 D7 0.00125 0.70549 -0.47612 0.23884 -0.06743 D8 0.00410 0.15637 -0.19590 -0.04097 0.04905 D9 0.00011 -0.12586 0.14397 -0.02789 -0.00505 D10 0.00055 0.61927 -0.48003 0.21729 -0.02974 D11 -0.00027 -0.02563 0.02823 -0.00182 -0.02619 D12 0.00082 0.01894 -0.10743 -0.18035 -0.00172 D13 0.00081 -0.03007 0.19921 0.13929 0.00676 A11 A12 A13 A14 D1 A11 0.62992 A12 0.13825 0.29804 A13 -0.00485 0.00600 0.26233 A14 -0.01556 -0.02233 0.09030 0.26322 D1 -0.02167 -0.00143 -0.00031 0.00024 0.15241 D2 -0.03551 -0.00129 0.00232 -0.00180 0.10876 D3 0.00653 -0.00064 0.00181 0.00265 0.00161 D4 0.00115 -0.00066 -0.00252 -0.00250 -0.00141 D5 -0.00200 0.00026 -0.00011 -0.00078 0.01689 D6 0.03490 -0.00774 0.01200 0.00268 -0.00185 D7 -0.26873 -0.00059 -0.02026 -0.04196 -0.04592 D8 -0.21818 -0.02769 0.02970 -0.04097 0.05831 D9 -0.00238 0.01785 0.00024 0.00085 -0.00025 D10 -0.09832 -0.03792 -0.00626 -0.05614 -0.03157 D11 0.03170 0.02721 -0.00401 0.00460 -0.00019 D12 -0.10501 0.00423 -0.02072 -0.05165 -0.00386 D13 -0.00138 0.00954 0.05349 0.01471 0.00627 D2 D3 D4 D5 D6 D2 0.22483 D3 -0.00416 0.15134 D4 -0.00210 -0.03116 0.13571 D5 0.03699 -0.01960 -0.01543 0.09907 D6 0.00311 0.00013 -0.00230 -0.00002 0.88633 D7 0.17061 -0.07856 -0.06083 -0.00508 -0.90882 D8 0.18420 -0.00932 0.00529 -0.00270 0.25740 D9 0.00021 0.00074 -0.00339 -0.00100 0.22515 D10 0.10015 0.01188 0.00180 -0.00286 -0.01111 D11 0.00003 -0.00041 -0.00013 -0.00175 0.00266 D12 0.00137 0.00247 -0.00140 -0.00010 -0.00678 D13 0.01296 -0.00249 0.00062 -0.00043 0.00540 D7 D8 D9 D10 D11 D7 1.57242 D8 0.17011 0.94337 D9 -0.22029 -0.13871 0.26496 D10 0.25455 0.42359 0.00752 0.59566 D11 0.00167 -0.00012 0.00327 -0.05778 0.09906 D12 -0.02004 0.05282 -0.00294 -0.02769 -0.01558 D13 0.11952 0.13075 0.00196 0.22758 -0.01943 D12 D13 D12 0.13845 D13 -0.03435 0.15541 ANGLE THETA= 147.43029 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 31 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04625 0.00063 0.00000 0.00126 0.00126 2.04751 B2 2.04827 -0.00055 0.00000 -0.00112 -0.00112 2.04714 B3 2.83804 -0.00013 0.00000 -0.00045 -0.00045 2.83760 B4 2.49055 0.00009 0.00000 0.00036 0.00036 2.49092 B5 2.02243 0.00052 0.00000 0.00113 0.00113 2.02356 B6 2.02993 -0.00008 0.00000 -0.00021 -0.00021 2.02972 B7 2.03224 0.00032 0.00000 0.00066 0.00066 2.03290 B8 5.66534 -0.00037 0.00000 -0.00053 -0.00053 5.66481 B9 4.90314 0.00018 0.00000 -0.00001 -0.00001 4.90313 B10 2.49038 0.00030 0.00000 0.00057 0.00057 2.49095 B11 2.02479 -0.00073 0.00000 -0.00148 -0.00148 2.02331 B12 2.83804 -0.00012 0.00000 -0.00045 -0.00045 2.83759 B13 2.03204 0.00041 0.00000 0.00085 0.00085 2.03289 B14 2.04820 -0.00033 0.00000 -0.00072 -0.00072 2.04748 B15 2.04572 0.00076 0.00000 0.00151 0.00151 2.04723 A1 1.88954 0.00001 0.00000 0.00015 0.00015 1.88969 A2 1.93920 0.00005 0.00000 0.00032 0.00032 1.93951 A3 2.13510 -0.00004 0.00000 0.00004 0.00004 2.13514 A4 2.12898 -0.00006 0.00000 -0.00027 -0.00027 2.12871 A5 2.13233 -0.00002 0.00000 -0.00005 -0.00005 2.13228 A6 2.03909 0.00002 0.00000 0.00012 0.00012 2.03921 A7 1.93734 -0.00070 0.00000 -0.00029 -0.00029 1.93705 A8 1.57817 0.00046 0.00000 0.00006 0.00006 1.57822 A9 1.57813 0.00013 0.00000 0.00002 0.00002 1.57815 A10 1.38298 0.00008 0.00000 0.00029 0.00029 1.38327 A11 2.13518 0.00006 0.00000 0.00009 0.00009 2.13527 A12 2.09246 -0.00003 0.00000 -0.00011 -0.00011 2.09235 A13 1.94899 0.00002 0.00000 0.00021 0.00021 1.94920 A14 1.93936 0.00002 0.00000 0.00015 0.00015 1.93951 D1 2.14586 0.00011 0.00000 0.00083 0.00083 2.14669 D2 0.70949 -0.00005 0.00000 -0.00047 -0.00047 0.70901 D3 -0.20199 -0.00006 0.00000 -0.00020 -0.00020 -0.20219 D4 2.96223 0.00008 0.00000 0.00046 0.00046 2.96269 D5 2.94741 -0.00001 0.00000 0.00007 0.00007 2.94749 D6 1.14292 0.00000 0.00000 0.00005 0.00005 1.14297 D7 1.15164 0.00004 0.00000 0.00014 0.00014 1.15179 D8 -0.97167 0.00011 0.00000 0.00017 0.00017 -0.97149 D9 1.16677 -0.00001 0.00000 0.00001 0.00001 1.16678 D10 1.15161 0.00003 0.00000 0.00011 0.00011 1.15172 D11 -1.79001 -0.00001 0.00000 0.00001 0.00001 -1.79000 D12 -3.46239 0.00009 0.00000 0.00039 0.00039 -3.46199 D13 0.70995 -0.00017 0.00000 -0.00075 -0.00075 0.70921 Item Value Threshold Pt 35 Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000574 0.001200 YES Predicted change in energy=-1.758451D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083495( 1) 3 3 H 1 1.083302( 2) 2 108.271( 16) 4 4 C 1 1.501592( 3) 3 111.126( 17) 2 122.996( 30) 0 5 5 C 4 1.318136( 4) 1 122.335( 18) 3 40.623( 31) 0 6 6 H 5 1.070822( 5) 4 121.966( 19) 1 -11.584( 32) 0 7 7 H 5 1.074082( 6) 4 122.171( 20) 1 169.750( 33) 0 8 8 H 4 1.075766( 7) 1 116.838( 21) 5 168.878( 34) 0 9 9 H 5 2.997689( 8) 4 110.985( 22) 1 65.488( 35) 0 10 10 C 5 2.594627( 9) 4 90.426( 23) 1 65.993( 36) 0 11 11 C 10 1.318155( 10) 5 90.421( 24) 4 -55.662( 37) 0 12 12 H 10 1.070687( 11) 5 79.256( 25) 4 66.852( 38) 0 13 13 C 11 1.501588( 12) 10 122.342( 26) 5 65.989( 39) 0 14 14 H 11 1.075758( 13) 10 119.883( 27) 5 -102.560( 40) 0 15 15 H 13 1.083481( 14) 11 111.681( 28) 10 -198.358( 41) 0 16 16 H 13 1.083347( 15) 11 111.126( 29) 10 40.634( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083495 3 1 0 1.028686 0.000000 -0.339629 4 6 0 -0.753058 1.174751 -0.554654 5 6 0 -0.600556 1.586950 -1.797359 6 1 0 0.192732 1.227704 -2.420493 7 1 0 -1.250042 2.318349 -2.241066 8 1 0 -1.560918 1.559601 0.042444 9 1 0 -1.576929 -0.476487 -3.740312 10 6 0 -1.639382 -0.621595 -2.677845 11 6 0 -0.742530 -1.320635 -2.011114 12 1 0 -2.487394 -0.180541 -2.195436 13 6 0 -0.694213 -1.342109 -0.510457 14 1 0 0.095738 -1.750896 -2.530188 15 1 0 -0.127452 -2.188092 -0.140286 16 1 0 -1.690786 -1.390241 -0.088360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083495 0.000000 3 H 1.083302 1.755983 0.000000 4 C 1.501592 2.151899 2.144968 0.000000 5 C 2.471756 3.343411 2.701447 1.318136 0.000000 6 H 2.720880 3.717840 2.556574 2.092529 1.070822 7 H 3.458283 4.241468 3.766007 2.097330 1.074082 8 H 2.206949 2.439797 3.047029 1.075766 2.075552 9 H 4.087013 5.097338 4.310558 3.681544 2.997689 10 C 3.200752 4.149896 3.601698 2.918968 2.594627 11 C 2.517937 3.445581 2.770405 2.889349 2.918886 12 H 3.322599 4.119601 3.979879 2.745343 2.615846 13 C 1.594915 2.196331 2.190620 2.517936 3.200668 14 H 3.078417 4.016653 2.955432 3.630785 3.487561 15 H 2.196286 2.510305 2.482769 3.445548 4.149779 16 H 2.190738 2.482896 3.064545 2.770550 3.601798 6 7 8 9 10 6 H 0.000000 7 H 1.817498 0.000000 8 H 3.041628 2.426264 0.000000 9 H 2.788886 3.188369 4.295945 0.000000 10 C 2.615870 2.997604 3.487656 1.074147 0.000000 11 C 2.745238 3.681392 3.630787 2.097363 1.318155 12 H 3.035931 2.788830 2.982375 1.817462 1.070687 13 C 3.322476 4.086919 3.078441 3.458389 2.471854 14 H 2.982197 4.295750 4.508030 2.426177 2.075516 15 H 4.119408 5.097205 4.016643 4.241551 3.343509 16 H 3.979965 4.310689 2.955595 3.766253 2.701647 11 12 13 14 15 11 C 0.000000 12 H 2.092448 0.000000 13 C 1.501588 2.721010 0.000000 14 H 1.075758 3.041487 2.206908 0.000000 15 H 2.151929 3.717960 1.083481 2.439792 0.000000 16 H 2.144999 2.556898 1.083347 3.047009 1.755926 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.271 H2-C1-C4=111.6772 H3-C1-C4=111.1259 C1-C4-C5=122.3348 C4-C5-H6=121.9662 C4-C5-H7=122.1709 H6-C5-H7=115.8505 C1-C4-H8=116.838 C5-C4-H8=119.8871 C4-C5-H9=110.985 H6-C5-H9= 68.481 H7-C5-H9= 90.2305 C4-C5-C10= 90.4256 H6-C5-C10= 79.2553 H7-C5-C10=101.3812 H9-C5-C10= 20.5653 C5-C10-C11= 90.4211 C5-C10-H12= 79.2556 C11-C10-H12=121.9678 C10-C11-C13=122.3419 C10-C11-H14=119.8826 C13-C11-H14=116.8352 C11-C13-H15=111.6808 C11-C13-H16=111.1258 H15-C13-H16=108.2636 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768025 1.224467 0.215491 2 1 0 1.241475 2.111802 -0.187552 3 1 0 0.816802 1.274757 1.296525 4 6 0 1.413702 -0.030369 -0.297604 5 6 0 1.262162 -1.195953 0.298994 6 1 0 0.826223 -1.281695 1.273297 7 1 0 1.586547 -2.115452 -0.151503 8 1 0 1.857971 0.017189 -1.276193 9 1 0 -1.587378 -2.114945 0.151644 10 6 0 -1.262612 -1.195578 -0.299003 11 6 0 -1.413689 -0.029884 0.297542 12 1 0 -0.826762 -1.281564 -1.273175 13 6 0 -0.767564 1.224754 -0.215461 14 1 0 -1.857944 0.017818 1.276121 15 1 0 -1.240637 2.112257 0.187616 16 1 0 -0.816449 1.275207 -1.296529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5798621 3.7810562 2.3707983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1844971303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.670176862 A.U. after 9 cycles Convg = 0.4103D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001192081 -0.002587634 -0.002577926 2 1 0.000124230 -0.000156565 -0.000216382 3 1 -0.000109920 -0.000091897 -0.000326135 4 6 0.000189443 0.001664080 0.001656822 5 6 0.006399432 0.016124531 0.007515310 6 1 -0.000020035 0.001034709 0.000268792 7 1 0.001119178 0.002359673 0.001341963 8 1 0.000343325 0.000278715 0.000500703 9 1 -0.000913284 -0.002682769 -0.000751329 10 6 -0.005973591 -0.016658234 -0.006738306 11 6 0.000207895 -0.002257134 -0.000655950 12 1 -0.000239165 -0.000724341 -0.000681485 13 6 0.000335709 0.003786538 0.000538070 14 1 -0.000089540 -0.000651703 0.000130548 15 1 -0.000152990 0.000205898 0.000103258 16 1 -0.000028607 0.000356132 -0.000107954 ------------------------------------------------------------------- Cartesian Forces: Max 0.016658234 RMS 0.004024332 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000216( 1) 3 H 1 -0.000002( 2) 2 -0.000254( 16) 4 C 1 0.000476( 3) 3 -0.000449( 17) 2 0.000304( 30) 0 5 C 4 -0.000554( 4) 1 -0.008565( 18) 3 -0.000685( 31) 0 6 H 5 -0.000518( 5) 4 0.000816( 19) 1 -0.001448( 32) 0 7 H 5 0.000376( 6) 4 -0.001434( 20) 1 0.004854( 33) 0 8 H 4 0.000120( 7) 1 -0.000440( 21) 5 0.001126( 34) 0 9 H 5 0.002631( 8) 4 -0.007150( 22) 1 -0.001495( 35) 0 10 C 5 0.018464( 9) 4 -0.007824( 23) 1 -0.011830( 36) 0 11 C 10 -0.000574( 10) 5 -0.010571( 24) 4 0.005601( 37) 0 12 H 10 -0.000416( 11) 5 0.001783( 25) 4 0.000617( 38) 0 13 C 11 0.000476( 12) 10 -0.008045( 26) 5 -0.008921( 39) 0 14 H 11 0.000128( 13) 10 0.000673( 27) 5 -0.001003( 40) 0 15 H 13 -0.000206( 14) 11 0.000377( 28) 10 -0.000031( 41) 0 16 H 13 -0.000032( 15) 11 -0.000225( 29) 10 -0.000678( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018464090 RMS 0.004882677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 35 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 149.42226 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 19 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04751 -0.00008 -0.00031 0.00025 -0.00006 2.04745 B2 2.04714 0.00008 0.00027 -0.00019 0.00008 2.04722 B3 2.83760 0.00008 0.00011 0.00012 0.00022 2.83782 B4 2.49092 -0.00012 -0.00009 -0.00014 -0.00022 2.49069 B5 2.02356 -0.00015 -0.00028 0.00006 -0.00022 2.02334 B6 2.02972 0.00003 0.00005 0.00000 0.00005 2.02977 B7 2.03290 -0.00005 -0.00016 0.00009 -0.00007 2.03283 B8 5.66481 0.00006 0.00014 -0.00032 -0.00019 5.66463 B9 4.90313 0.00001 0.00001 0.00004 0.00005 4.90318 B10 2.49095 -0.00017 -0.00014 -0.00012 -0.00025 2.49070 B11 2.02331 0.00014 0.00036 -0.00020 0.00016 2.02347 B12 2.83759 0.00009 0.00011 0.00012 0.00023 2.83782 B13 2.03289 -0.00007 -0.00021 0.00012 -0.00009 2.03280 B14 2.04748 0.00005 0.00017 -0.00011 0.00006 2.04754 B15 2.04723 -0.00010 -0.00037 0.00030 -0.00007 2.04716 A1 1.88969 0.00000 -0.00004 -0.00007 -0.00010 1.88958 A2 1.93951 -0.00003 -0.00008 -0.00007 -0.00015 1.93937 A3 2.13514 -0.00002 -0.00001 -0.00004 -0.00005 2.13509 A4 2.12871 0.00004 0.00007 0.00005 0.00012 2.12883 A5 2.13228 0.00003 0.00001 0.00005 0.00006 2.13234 A6 2.03921 -0.00001 -0.00003 0.00000 -0.00003 2.03917 A7 1.93705 0.00019 0.00007 0.00001 0.00008 1.93713 A8 1.57822 -0.00018 -0.00001 0.00001 -0.00001 1.57822 A9 1.57815 -0.00010 -0.00001 0.00000 -0.00001 1.57814 A10 1.38327 -0.00004 -0.00007 -0.00006 -0.00013 1.38314 A11 2.13527 -0.00004 -0.00002 -0.00002 -0.00004 2.13523 A12 2.09235 0.00000 0.00003 0.00000 0.00003 2.09237 A13 1.94920 -0.00002 -0.00005 -0.00008 -0.00013 1.94907 A14 1.93951 -0.00002 -0.00004 -0.00008 -0.00012 1.93939 D1 2.14669 -0.00013 -0.00020 -0.00037 -0.00057 2.14611 D2 0.70901 0.00008 0.00011 0.00025 0.00037 0.70938 D3 -0.20219 0.00002 0.00005 0.00000 0.00004 -0.20214 D4 2.96269 -0.00008 -0.00011 -0.00023 -0.00034 2.96235 D5 2.94749 -0.00001 -0.00002 -0.00010 -0.00012 2.94737 D6 1.14297 -0.00001 -0.00001 -0.00005 -0.00006 1.14291 D7 1.15179 -0.00005 -0.00003 -0.00006 -0.00009 1.15169 D8 -0.97149 -0.00005 -0.00004 -0.00003 -0.00008 -0.97157 D9 1.16678 0.00001 0.00000 0.00000 0.00000 1.16679 D10 1.15172 -0.00007 -0.00003 -0.00008 -0.00010 1.15162 D11 -1.79000 0.00001 0.00000 0.00005 0.00004 -1.78996 D12 -3.46199 -0.00010 -0.00010 -0.00016 -0.00025 -3.46225 D13 0.70921 0.00015 0.00018 0.00029 0.00047 0.70967 Item Value Threshold Pt 35 Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in energy=-7.580012D-08 Optimization completed. -- Optimized point # 35 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = -0.0002 ! ! B2 1.0833 -DE/DX = 0.0 ! ! B3 1.5017 -DE/DX = 0.0005 ! ! B4 1.318 -DE/DX = -0.0006 ! ! B5 1.0707 -DE/DX = -0.0005 ! ! B6 1.0741 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0001 ! ! B8 2.9976 -DE/DX = 0.0026 ! ! B9 2.5947 -DE/DX = 0.0185 ! ! B10 1.318 -DE/DX = -0.0006 ! ! B11 1.0708 -DE/DX = -0.0004 ! ! B12 1.5017 -DE/DX = 0.0005 ! ! B13 1.0757 -DE/DX = 0.0001 ! ! B14 1.0835 -DE/DX = -0.0002 ! ! B15 1.0833 -DE/DX = 0.0 ! ! A1 108.2651 -DE/DX = -0.0003 ! ! A2 111.1175 -DE/DX = -0.0004 ! ! A3 122.3318 -DE/DX = -0.0086 ! ! A4 121.9729 -DE/DX = 0.0008 ! ! A5 122.1742 -DE/DX = -0.0014 ! ! A6 116.8361 -DE/DX = -0.0004 ! ! A7 110.9895 -DE/DX = -0.0072 ! ! A8 90.4252 -DE/DX = -0.0078 ! ! A9 90.4208 -DE/DX = -0.0106 ! ! A10 79.248 -DE/DX = 0.0018 ! ! A11 122.3397 -DE/DX = -0.008 ! ! A12 119.8841 -DE/DX = 0.0007 ! ! A13 111.6735 -DE/DX = 0.0004 ! ! A14 111.119 -DE/DX = -0.0002 ! ! D1 122.9633 -DE/DX = 0.0003 ! ! D2 40.6445 -DE/DX = -0.0007 ! ! D3 -11.5819 -DE/DX = -0.0014 ! ! D4 169.7304 -DE/DX = 0.0049 ! ! D5 168.8718 -DE/DX = 0.0011 ! ! D6 65.4842 -DE/DX = -0.0015 ! ! D7 65.9871 -DE/DX = -0.0118 ! ! D8 -55.6668 -DE/DX = 0.0056 ! ! D9 66.8519 -DE/DX = 0.0006 ! ! D10 65.9829 -DE/DX = -0.0089 ! ! D11 -102.5573 -DE/DX = -0.001 ! ! D12 -198.3722 -DE/DX = 0.0 ! ! D13 40.6613 -DE/DX = -0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.32480 NET REACTION COORDINATE UP TO THIS POINT = 3.49649 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083437( 1) 3 3 H 1 1.083531( 2) 2 108.224( 16) 4 4 C 1 1.502344( 3) 3 111.052( 17) 2 122.782( 30) 0 5 5 C 4 1.317762( 4) 1 122.415( 18) 3 40.383( 31) 0 6 6 H 5 1.070047( 5) 4 121.975( 19) 1 -11.025( 32) 0 7 7 H 5 1.074358( 6) 4 122.160( 20) 1 170.067( 33) 0 8 8 H 4 1.075720( 7) 1 116.817( 21) 5 169.290( 34) 0 9 9 H 5 3.021306( 8) 4 110.453( 22) 1 65.530( 35) 0 10 10 C 5 2.612858( 9) 4 90.089( 23) 1 66.047( 36) 0 11 11 C 10 1.317715( 10) 5 90.084( 24) 4 -55.646( 37) 0 12 12 H 10 1.070961( 11) 5 79.008( 25) 4 66.971( 38) 0 13 13 C 11 1.502363( 12) 10 122.425( 26) 5 66.042( 39) 0 14 14 H 11 1.075736( 13) 10 119.888( 27) 5 -102.926( 40) 0 15 15 H 13 1.083619( 14) 11 111.590( 28) 10 -198.800( 41) 0 16 16 H 13 1.083221( 15) 11 111.056( 29) 10 40.401( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083437 3 1 0 1.029185 0.000000 -0.338848 4 6 0 -0.750000 1.178777 -0.552289 5 6 0 -0.592534 1.598704 -1.791387 6 1 0 0.197272 1.237034 -2.416208 7 1 0 -1.237309 2.336926 -2.231317 8 1 0 -1.555991 1.564975 0.046378 9 1 0 -1.578263 -0.484251 -3.745338 10 6 0 -1.639753 -0.623343 -2.681817 11 6 0 -0.741783 -1.317206 -2.012058 12 1 0 -2.486076 -0.177245 -2.200472 13 6 0 -0.694808 -1.336917 -0.510559 14 1 0 0.095738 -1.750802 -2.529514 15 1 0 -0.131104 -2.185108 -0.140368 16 1 0 -1.692161 -1.384513 -0.090572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083437 0.000000 3 H 1.083531 1.755595 0.000000 4 C 1.502344 2.151189 2.144894 0.000000 5 C 2.473059 3.342389 2.701055 1.317762 0.000000 6 H 2.721623 3.717080 2.556904 2.091629 1.070047 7 H 3.459904 4.240254 3.765589 2.097120 1.074358 8 H 2.207352 2.438390 3.046421 1.075720 2.075275 9 H 4.093039 5.103183 4.317112 3.694217 3.021306 10 C 3.204604 4.153851 3.605730 2.928170 2.612858 11 C 2.516675 3.444904 2.769656 2.891525 2.928054 12 H 3.324765 4.122626 3.981723 2.751228 2.628087 13 C 1.590841 2.193383 2.188374 2.516645 3.204504 14 H 3.077810 4.015954 2.955613 3.634160 3.498248 15 H 2.193533 2.507904 2.482007 3.445058 4.154036 16 H 2.188262 2.481649 3.063371 2.769712 3.605764 6 7 8 9 10 6 H 0.000000 7 H 1.817133 0.000000 8 H 3.040692 2.425976 0.000000 9 H 2.807478 3.219868 4.310096 0.000000 10 C 2.627967 3.021275 3.498399 1.074339 0.000000 11 C 2.751236 3.694089 3.634151 2.097086 1.317715 12 H 3.040901 2.807387 2.991441 1.817963 1.070961 13 C 3.324534 4.092974 3.077790 3.459960 2.473149 14 H 2.991707 4.309925 4.511962 2.425831 2.075160 15 H 4.122903 5.103385 4.016004 4.240635 3.342767 16 H 3.981338 4.317266 2.955804 3.765734 2.701236 11 12 13 14 15 11 C 0.000000 12 H 2.092263 0.000000 13 C 1.502363 2.722000 0.000000 14 H 1.075736 3.041400 2.207361 0.000000 15 H 2.151605 3.717718 1.083619 2.438872 0.000000 16 H 2.144728 2.557239 1.083221 3.046176 1.755086 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2236 H2-C1-C4=111.5688 H3-C1-C4=111.0521 C1-C4-C5=122.4154 C4-C5-H6=121.9753 C4-C5-H7=122.1602 H6-C5-H7=115.8562 C1-C4-H8=116.8172 C5-C4-H8=119.8963 C4-C5-H9=110.4528 H6-C5-H9= 68.2941 H7-C5-H9= 90.7503 C4-C5-C10= 90.0887 H6-C5-C10= 79.0119 H7-C5-C10=101.7868 H9-C5-C10= 20.3703 C5-C10-C11= 90.0841 C5-C10-H12= 79.0076 C11-C10-H12=121.9658 C10-C11-C13=122.4251 C10-C11-H14=119.888 C13-C11-H14=116.8153 C11-C13-H15=111.5901 C11-C13-H16=111.0563 H15-C13-H16=108.187 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766009 1.223918 -0.214717 2 1 0 -1.240021 2.111144 0.187746 3 1 0 -0.816816 1.273445 -1.295922 4 6 0 -1.414483 -0.030063 0.299143 5 6 0 -1.271590 -1.195436 -0.299175 6 1 0 -0.833376 -1.283288 -1.271415 7 1 0 -1.602694 -2.113404 0.150213 8 1 0 -1.859664 0.019506 1.277166 9 1 0 1.603114 -2.113160 -0.150361 10 6 0 1.271854 -1.195299 0.299087 11 6 0 1.414479 -0.029877 -0.299095 12 1 0 0.833200 -1.283250 1.272127 13 6 0 0.765786 1.224048 0.214678 14 1 0 1.859655 0.019731 -1.277137 15 1 0 1.239652 2.111708 -0.187492 16 1 0 0.816735 1.273829 1.295555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827984 3.7615714 2.3641038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0494594280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.671071424 A.U. after 13 cycles Convg = 0.1930D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786596 -0.001682185 -0.002402566 2 1 0.000155944 -0.000172772 -0.000105040 3 1 -0.000223785 -0.000118513 -0.000311971 4 6 0.000326686 0.001706080 0.001868705 5 6 0.005503208 0.015840100 0.007377731 6 1 0.000480445 0.000825014 -0.000078782 7 1 0.001196190 0.002143772 0.001422533 8 1 0.000303125 0.000278604 0.000516982 9 1 -0.000884289 -0.002631373 -0.000573078 10 6 -0.005933395 -0.015733820 -0.006686564 11 6 0.000281380 -0.002553620 -0.000493066 12 1 -0.000138601 -0.000823459 -0.000757814 13 6 0.000088538 0.002923123 0.000088141 14 1 -0.000060924 -0.000649323 0.000124249 15 1 -0.000137455 0.000230270 0.000076683 16 1 -0.000170472 0.000418102 -0.000066144 ------------------------------------------------------------------- Cartesian Forces: Max 0.015840100 RMS 0.003856519 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000105( 1) 3 H 1 -0.000115( 2) 2 -0.000319( 16) 4 C 1 0.000085( 3) 3 -0.000468( 17) 2 0.000336( 30) 0 5 C 4 -0.000385( 4) 1 -0.007937( 18) 3 -0.000785( 31) 0 6 H 5 0.000122( 5) 4 0.000786( 19) 1 -0.001487( 32) 0 7 H 5 0.000173( 6) 4 -0.001447( 20) 1 0.004711( 33) 0 8 H 4 0.000161( 7) 1 -0.000445( 21) 5 0.001093( 34) 0 9 H 5 0.002473( 8) 4 -0.007736( 22) 1 -0.001527( 35) 0 10 C 5 0.018830( 9) 4 -0.002956( 23) 1 -0.009667( 36) 0 11 C 10 -0.000331( 10) 5 -0.006387( 24) 4 0.005596( 37) 0 12 H 10 -0.000574( 11) 5 0.001865( 25) 4 0.000605( 38) 0 13 C 11 0.000045( 12) 10 -0.007454( 26) 5 -0.007000( 39) 0 14 H 11 0.000155( 13) 10 0.000672( 27) 5 -0.000978( 40) 0 15 H 13 -0.000226( 14) 11 0.000335( 28) 10 0.000018( 41) 0 16 H 13 0.000113( 15) 11 -0.000258( 29) 10 -0.000810( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018829551 RMS 0.004367463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 36 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 ANGLE THETA= 148.25080 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 17 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04740 0.00009 0.00000 0.00008 0.00008 2.04748 B2 2.04758 -0.00013 0.00000 -0.00019 -0.00019 2.04739 B3 2.83902 -0.00009 0.00000 -0.00022 -0.00022 2.83880 B4 2.49021 0.00006 0.00000 0.00015 0.00015 2.49036 B5 2.02210 0.00065 0.00000 0.00107 0.00107 2.02317 B6 2.03024 -0.00022 0.00000 -0.00038 -0.00038 2.02987 B7 2.03282 0.00004 0.00000 0.00004 0.00004 2.03285 B8 5.70944 -0.00003 0.00000 0.00010 0.00010 5.70954 B9 4.93759 0.00009 0.00000 -0.00001 -0.00001 4.93757 B10 2.49012 0.00014 0.00000 0.00023 0.00023 2.49035 B11 2.02382 -0.00017 0.00000 -0.00022 -0.00022 2.02361 B12 2.83905 -0.00010 0.00000 -0.00023 -0.00023 2.83883 B13 2.03285 0.00002 0.00000 0.00000 0.00000 2.03284 B14 2.04774 -0.00005 0.00000 -0.00006 -0.00006 2.04768 B15 2.04699 0.00013 0.00000 0.00014 0.00014 2.04713 A1 1.88886 0.00001 0.00000 0.00011 0.00011 1.88897 A2 1.93823 0.00004 0.00000 0.00016 0.00016 1.93839 A3 2.13655 0.00000 0.00000 0.00003 0.00003 2.13658 A4 2.12887 -0.00004 0.00000 -0.00013 -0.00013 2.12874 A5 2.13210 -0.00001 0.00000 0.00000 0.00000 2.13210 A6 2.03885 0.00000 0.00000 0.00002 0.00002 2.03886 A7 1.92776 -0.00009 0.00000 0.00001 0.00001 1.92777 A8 1.57234 0.00023 0.00000 0.00006 0.00006 1.57240 A9 1.57226 0.00019 0.00000 0.00006 0.00006 1.57233 A10 1.37894 0.00007 0.00000 0.00020 0.00020 1.37914 A11 2.13672 0.00000 0.00000 -0.00001 -0.00001 2.13671 A12 2.09244 0.00000 0.00000 -0.00003 -0.00003 2.09241 A13 1.94761 0.00002 0.00000 0.00012 0.00012 1.94773 A14 1.93830 0.00002 0.00000 0.00012 0.00012 1.93842 D1 2.14294 0.00011 0.00000 0.00051 0.00051 2.14345 D2 0.70482 -0.00006 0.00000 -0.00028 -0.00028 0.70454 D3 -0.19242 -0.00006 0.00000 -0.00020 -0.00020 -0.19263 D4 2.96823 0.00006 0.00000 0.00024 0.00024 2.96847 D5 2.95467 -0.00001 0.00000 -0.00002 -0.00002 2.95465 D6 1.14372 -0.00001 0.00000 -0.00001 -0.00001 1.14371 D7 1.15273 0.00007 0.00000 0.00004 0.00004 1.15277 D8 -0.97121 0.00005 0.00000 0.00009 0.00009 -0.97112 D9 1.16886 0.00001 0.00000 0.00005 0.00005 1.16891 D10 1.15266 0.00006 0.00000 0.00004 0.00004 1.15270 D11 -1.79639 0.00001 0.00000 0.00005 0.00005 -1.79635 D12 -3.46971 0.00008 0.00000 0.00026 0.00026 -3.46945 D13 0.70512 -0.00012 0.00000 -0.00038 -0.00038 0.70474 Item Value Threshold Pt 36 Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in energy=-3.278549D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083482( 1) 3 3 H 1 1.083433( 2) 2 108.230( 16) 4 4 C 1 1.502229( 3) 3 111.061( 17) 2 122.811( 30) 0 5 5 C 4 1.317843( 4) 1 122.417( 18) 3 40.367( 31) 0 6 6 H 5 1.070613( 5) 4 121.968( 19) 1 -11.037( 32) 0 7 7 H 5 1.074158( 6) 4 122.160( 20) 1 170.081( 33) 0 8 8 H 4 1.075740( 7) 1 116.818( 21) 5 169.289( 34) 0 9 9 H 5 3.021361( 8) 4 110.453( 22) 1 65.530( 35) 0 10 10 C 5 2.612851( 9) 4 90.092( 23) 1 66.049( 36) 0 11 11 C 10 1.317838( 10) 5 90.088( 24) 4 -55.641( 37) 0 12 12 H 10 1.070846( 11) 5 79.019( 25) 4 66.974( 38) 0 13 13 C 11 1.502243( 12) 10 122.425( 26) 5 66.045( 39) 0 14 14 H 11 1.075734( 13) 10 119.886( 27) 5 -102.923( 40) 0 15 15 H 13 1.083586( 14) 11 111.597( 28) 10 -198.785( 41) 0 16 16 H 13 1.083294( 15) 11 111.063( 29) 10 40.379( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083482 3 1 0 1.029055 0.000000 -0.338929 4 6 0 -0.750392 1.178228 -0.552614 5 6 0 -0.593084 1.597906 -1.791902 6 1 0 0.197441 1.236246 -2.416790 7 1 0 -1.237900 2.335771 -2.231883 8 1 0 -1.556580 1.564295 0.045909 9 1 0 -1.577967 -0.486011 -3.745338 10 6 0 -1.639482 -0.624708 -2.681858 11 6 0 -0.741288 -1.318239 -2.011813 12 1 0 -2.486011 -0.179005 -2.200768 13 6 0 -0.694483 -1.337652 -0.510424 14 1 0 0.096409 -1.751660 -2.529127 15 1 0 -0.130385 -2.185394 -0.139903 16 1 0 -1.691901 -1.385091 -0.090387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083482 0.000000 3 H 1.083433 1.755621 0.000000 4 C 1.502229 2.151306 2.144834 0.000000 5 C 2.473048 3.342586 2.701067 1.317843 0.000000 6 H 2.721793 3.717417 2.556832 2.092105 1.070613 7 H 3.459700 4.240267 3.765393 2.097025 1.074158 8 H 2.207276 2.438548 3.046411 1.075740 2.075331 9 H 4.093134 5.103301 4.316988 3.694328 3.021361 10 C 3.204766 4.154027 3.605643 2.928266 2.612851 11 C 2.516874 3.445012 2.769550 2.891659 2.928179 12 H 3.325007 4.122934 3.981730 2.751521 2.628262 13 C 1.591274 2.193662 2.188448 2.516855 3.204679 14 H 3.078001 4.016036 2.955521 3.634270 3.498356 15 H 2.193745 2.507911 2.481906 3.445097 4.154100 16 H 2.188418 2.481728 3.063307 2.769602 3.605666 6 7 8 9 10 6 H 0.000000 7 H 1.817512 0.000000 8 H 3.041231 2.425916 0.000000 9 H 2.807718 3.220038 4.310193 0.000000 10 C 2.628250 3.021288 3.498473 1.074249 0.000000 11 C 2.751474 3.694164 3.634270 2.097080 1.317838 12 H 3.041466 2.807641 2.991737 1.817827 1.070846 13 C 3.324862 4.093014 3.077988 3.459842 2.473143 14 H 2.991723 4.309969 4.512065 2.425814 2.075251 15 H 4.123020 5.103322 4.016058 4.240584 3.342850 16 H 3.981604 4.317052 2.955632 3.765633 2.701231 11 12 13 14 15 11 C 0.000000 12 H 2.092276 0.000000 13 C 1.502243 2.722003 0.000000 14 H 1.075734 3.041375 2.207277 0.000000 15 H 2.151558 3.717759 1.083586 2.438842 0.000000 16 H 2.144764 2.557140 1.083294 3.046290 1.755355 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2298 H2-C1-C4=111.5839 H3-C1-C4=111.0615 C1-C4-C5=122.4173 C4-C5-H6=121.9678 C4-C5-H7=122.1603 H6-C5-H7=115.8632 C1-C4-H8=116.8182 C5-C4-H8=119.8932 C4-C5-H9=110.4532 H6-C5-H9= 68.3047 H7-C5-H9= 90.761 C4-C5-C10= 90.0919 H6-C5-C10= 79.021 H7-C5-C10=101.7947 H9-C5-C10= 20.3676 C5-C10-C11= 90.0877 C5-C10-H12= 79.0189 C11-C10-H12=121.9656 C10-C11-C13=122.4246 C10-C11-H14=119.8862 C13-C11-H14=116.8176 C11-C13-H15=111.5969 C11-C13-H16=111.0633 H15-C13-H16=108.2083 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766299 1.223847 -0.214743 2 1 0 -1.240154 2.111233 0.187675 3 1 0 -0.816807 1.273326 -1.295866 4 6 0 -1.414548 -0.030092 0.299163 5 6 0 -1.271540 -1.195570 -0.299102 6 1 0 -0.833268 -1.283341 -1.271946 7 1 0 -1.602661 -2.113344 0.150193 8 1 0 -1.859700 0.019448 1.277223 9 1 0 1.603321 -2.112992 -0.150344 10 6 0 1.271913 -1.195283 0.299089 11 6 0 1.414544 -0.029731 -0.299110 12 1 0 0.833531 -1.283232 1.272124 13 6 0 0.765931 1.224076 0.214703 14 1 0 1.859686 0.019876 -1.277165 15 1 0 1.239525 2.111795 -0.187568 16 1 0 0.816523 1.273743 1.295675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826679 3.7611442 2.3639392 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0409544259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.671072292 A.U. after 7 cycles Convg = 0.9421D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866257 -0.001855056 -0.002407385 2 1 0.000149950 -0.000157100 -0.000143975 3 1 -0.000158697 -0.000096626 -0.000322867 4 6 0.000315890 0.001752702 0.001784995 5 6 0.005894819 0.015581754 0.007294839 6 1 0.000155022 0.000971831 0.000163187 7 1 0.001110138 0.002229198 0.001347085 8 1 0.000311698 0.000275305 0.000507210 9 1 -0.000874637 -0.002610348 -0.000635371 10 6 -0.005768956 -0.015881115 -0.006589342 11 6 0.000172671 -0.002468956 -0.000593953 12 1 -0.000199105 -0.000777019 -0.000713510 13 6 0.000085880 0.003093539 0.000185620 14 1 -0.000060321 -0.000647308 0.000122902 15 1 -0.000153284 0.000209823 0.000090045 16 1 -0.000114812 0.000379376 -0.000089479 ------------------------------------------------------------------- Cartesian Forces: Max 0.015881115 RMS 0.003850222 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000144( 1) 3 H 1 -0.000050( 2) 2 -0.000307( 16) 4 C 1 0.000160( 3) 3 -0.000480( 17) 2 0.000305( 30) 0 5 C 4 -0.000492( 4) 1 -0.008067( 18) 3 -0.000752( 31) 0 6 H 5 -0.000309( 5) 4 0.000806( 19) 1 -0.001477( 32) 0 7 H 5 0.000313( 6) 4 -0.001417( 20) 1 0.004684( 33) 0 8 H 4 0.000147( 7) 1 -0.000439( 21) 5 0.001091( 34) 0 9 H 5 0.002496( 8) 4 -0.007377( 22) 1 -0.001530( 35) 0 10 C 5 0.018691( 9) 4 -0.003850( 23) 1 -0.009867( 36) 0 11 C 10 -0.000491( 10) 5 -0.006934( 24) 4 0.005695( 37) 0 12 H 10 -0.000487( 11) 5 0.001837( 25) 4 0.000602( 38) 0 13 C 11 0.000133( 12) 10 -0.007575( 26) 5 -0.007218( 39) 0 14 H 11 0.000155( 13) 10 0.000668( 27) 5 -0.000975( 40) 0 15 H 13 -0.000213( 14) 11 0.000354( 28) 10 -0.000028( 41) 0 16 H 13 0.000054( 15) 11 -0.000258( 29) 10 -0.000731( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018690842 RMS 0.004406854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 36 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 149.26807 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 18 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04748 0.00004 -0.00001 0.00012 0.00011 2.04760 B2 2.04739 -0.00003 0.00001 -0.00010 -0.00009 2.04730 B3 2.83880 0.00002 0.00002 0.00005 0.00007 2.83887 B4 2.49036 -0.00003 -0.00001 -0.00006 -0.00007 2.49029 B5 2.02317 0.00002 -0.00009 0.00015 0.00006 2.02323 B6 2.02987 -0.00001 0.00003 -0.00005 -0.00002 2.02985 B7 2.03285 0.00002 0.00000 0.00005 0.00005 2.03290 B8 5.70954 -0.00004 -0.00002 -0.00016 -0.00018 5.70936 B9 4.93757 0.00000 -0.00001 0.00003 0.00002 4.93759 B10 2.49035 -0.00002 -0.00002 -0.00004 -0.00006 2.49030 B11 2.02361 -0.00004 0.00002 -0.00013 -0.00011 2.02349 B12 2.83883 0.00002 0.00002 0.00005 0.00007 2.83889 B13 2.03284 0.00002 0.00000 0.00006 0.00006 2.03290 B14 2.04768 -0.00002 0.00001 -0.00005 -0.00005 2.04763 B15 2.04713 0.00005 -0.00001 0.00015 0.00014 2.04727 A1 1.88897 0.00000 -0.00001 -0.00002 -0.00003 1.88894 A2 1.93839 0.00000 -0.00001 -0.00002 -0.00003 1.93836 A3 2.13658 -0.00001 0.00000 -0.00001 -0.00002 2.13657 A4 2.12874 0.00001 0.00001 0.00001 0.00002 2.12876 A5 2.13210 0.00001 0.00000 0.00003 0.00003 2.13213 A6 2.03886 0.00000 0.00000 0.00000 0.00000 2.03886 A7 1.92777 -0.00003 0.00000 -0.00001 -0.00001 1.92777 A8 1.57240 -0.00002 0.00000 0.00000 0.00000 1.57240 A9 1.57233 -0.00004 0.00000 0.00000 -0.00001 1.57232 A10 1.37914 -0.00001 -0.00001 -0.00003 -0.00005 1.37909 A11 2.13671 0.00000 0.00000 -0.00001 -0.00001 2.13671 A12 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A13 1.94773 -0.00001 -0.00001 -0.00003 -0.00004 1.94770 A14 1.93842 -0.00001 -0.00001 -0.00004 -0.00005 1.93837 D1 2.14345 -0.00004 -0.00004 -0.00015 -0.00019 2.14326 D2 0.70454 0.00002 0.00002 0.00009 0.00012 0.70466 D3 -0.19263 0.00001 0.00001 0.00001 0.00002 -0.19261 D4 2.96847 -0.00003 -0.00002 -0.00010 -0.00012 2.96835 D5 2.95465 -0.00001 0.00000 -0.00004 -0.00004 2.95461 D6 1.14371 0.00000 0.00000 -0.00002 -0.00002 1.14369 D7 1.15277 -0.00002 0.00000 -0.00002 -0.00003 1.15274 D8 -0.97112 0.00000 -0.00001 -0.00001 -0.00002 -0.97114 D9 1.16891 0.00000 0.00000 0.00000 -0.00001 1.16890 D10 1.15270 -0.00002 0.00000 -0.00003 -0.00004 1.15267 D11 -1.79635 0.00000 0.00000 0.00002 0.00002 -1.79633 D12 -3.46945 -0.00002 -0.00002 -0.00006 -0.00008 -3.46953 D13 0.70474 0.00004 0.00003 0.00012 0.00015 0.70489 Item Value Threshold Pt 36 Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in energy= 7.050412D-10 Optimization completed. -- Optimized point # 36 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = -0.0001 ! ! B2 1.0834 -DE/DX = 0.0 ! ! B3 1.5023 -DE/DX = 0.0002 ! ! B4 1.3178 -DE/DX = -0.0005 ! ! B5 1.0706 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 3.0213 -DE/DX = 0.0025 ! ! B9 2.6129 -DE/DX = 0.0187 ! ! B10 1.3178 -DE/DX = -0.0005 ! ! B11 1.0708 -DE/DX = -0.0005 ! ! B12 1.5023 -DE/DX = 0.0001 ! ! B13 1.0758 -DE/DX = 0.0002 ! ! B14 1.0836 -DE/DX = -0.0002 ! ! B15 1.0834 -DE/DX = 0.0001 ! ! A1 108.228 -DE/DX = -0.0003 ! ! A2 111.0596 -DE/DX = -0.0005 ! ! A3 122.4163 -DE/DX = -0.0081 ! ! A4 121.9692 -DE/DX = 0.0008 ! ! A5 122.1619 -DE/DX = -0.0014 ! ! A6 116.8182 -DE/DX = -0.0004 ! ! A7 110.4528 -DE/DX = -0.0074 ! ! A8 90.0918 -DE/DX = -0.0039 ! ! A9 90.0874 -DE/DX = -0.0069 ! ! A10 79.0163 -DE/DX = 0.0018 ! ! A11 122.4243 -DE/DX = -0.0076 ! ! A12 119.8864 -DE/DX = 0.0007 ! ! A13 111.5948 -DE/DX = 0.0004 ! ! A14 111.0606 -DE/DX = -0.0003 ! ! D1 122.7995 -DE/DX = 0.0003 ! ! D2 40.3741 -DE/DX = -0.0008 ! ! D3 -11.0357 -DE/DX = -0.0015 ! ! D4 170.0739 -DE/DX = 0.0047 ! ! D5 169.2867 -DE/DX = 0.0011 ! ! D6 65.5287 -DE/DX = -0.0015 ! ! D7 66.0473 -DE/DX = -0.0099 ! ! D8 -55.6421 -DE/DX = 0.0057 ! ! D9 66.9732 -DE/DX = 0.0006 ! ! D10 66.0429 -DE/DX = -0.0072 ! ! D11 -102.922 -DE/DX = -0.001 ! ! D12 -198.7895 -DE/DX = 0.0 ! ! D13 40.3872 -DE/DX = -0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.27592 NET REACTION COORDINATE UP TO THIS POINT = 3.59648 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083952( 1) 3 3 H 1 1.083077( 2) 2 108.201( 16) 4 4 C 1 1.502651( 3) 3 111.016( 17) 2 122.678( 30) 0 5 5 C 4 1.317715( 4) 1 122.504( 18) 3 40.079( 31) 0 6 6 H 5 1.071425( 5) 4 121.954( 19) 1 -10.503( 32) 0 7 7 H 5 1.073914( 6) 4 122.151( 20) 1 170.439( 33) 0 8 8 H 4 1.075976( 7) 1 116.803( 21) 5 169.703( 34) 0 9 9 H 5 3.044842( 8) 4 109.909( 22) 1 65.574( 35) 0 10 10 C 5 2.631044( 9) 4 89.762( 23) 1 66.112( 36) 0 11 11 C 10 1.317796( 10) 5 89.758( 24) 4 -55.609( 37) 0 12 12 H 10 1.070334( 11) 5 78.799( 25) 4 67.097( 38) 0 13 13 C 11 1.502667( 12) 10 122.511( 26) 5 66.107( 39) 0 14 14 H 11 1.076014( 13) 10 119.886( 27) 5 -103.285( 40) 0 15 15 H 13 1.083420( 14) 11 111.528( 28) 10 -199.186( 41) 0 16 16 H 13 1.083837( 15) 11 111.010( 29) 10 40.081( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083952 3 1 0 1.028889 0.000000 -0.338293 4 6 0 -0.748492 1.180670 -0.551124 5 6 0 -0.586697 1.607411 -1.787283 6 1 0 0.202288 1.243384 -2.414131 7 1 0 -1.226964 2.351063 -2.223552 8 1 0 -1.553507 1.567825 0.048697 9 1 0 -1.578632 -0.498944 -3.749525 10 6 0 -1.639154 -0.630278 -2.685880 11 6 0 -0.739179 -1.317637 -2.011958 12 1 0 -2.484130 -0.180842 -2.206675 13 6 0 -0.694106 -1.334478 -0.510061 14 1 0 0.098508 -1.754052 -2.527351 15 1 0 -0.132022 -2.182962 -0.138667 16 1 0 -1.692913 -1.380993 -0.091821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083952 0.000000 3 H 1.083077 1.755389 0.000000 4 C 1.502651 2.151208 2.144380 0.000000 5 C 2.474341 3.342450 2.700641 1.317715 0.000000 6 H 2.723041 3.717997 2.557025 2.092537 1.071425 7 H 3.460798 4.239401 3.764382 2.096609 1.073914 8 H 2.207676 2.437871 3.045753 1.075976 2.075358 9 H 4.098776 5.109161 4.322571 3.706752 3.044842 10 C 3.209054 4.158810 3.609275 2.937685 2.631044 11 C 2.516054 3.444882 2.768283 2.894073 2.937624 12 H 3.327615 4.126963 3.983072 2.758079 2.640831 13 C 1.588326 2.191687 2.186104 2.516071 3.208979 14 H 3.077971 4.015956 2.955382 3.638059 3.509507 15 H 2.191342 2.505504 2.480502 3.444442 4.158316 16 H 2.186670 2.481036 3.062041 2.768575 3.609551 6 7 8 9 10 6 H 0.000000 7 H 1.818251 0.000000 8 H 3.041973 2.425533 0.000000 9 H 2.826776 3.251893 4.324195 0.000000 10 C 2.641091 3.045003 3.509545 1.073430 0.000000 11 C 2.758066 3.707029 3.638038 2.096206 1.317796 12 H 3.047671 2.826888 3.001766 1.817004 1.070334 13 C 3.327818 4.099171 3.078010 3.460438 2.474510 14 H 3.001368 4.324481 4.516641 2.425243 2.075444 15 H 4.126663 5.109112 4.015486 4.238737 3.342240 16 H 3.984001 4.323150 2.955454 3.764288 2.701037 11 12 13 14 15 11 C 0.000000 12 H 2.091667 0.000000 13 C 1.502667 2.722785 0.000000 14 H 1.076014 3.041026 2.207654 0.000000 15 H 2.150965 3.717197 1.083420 2.437810 0.000000 16 H 2.144889 2.557145 1.083837 3.046336 1.755486 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2006 H2-C1-C4=111.5164 H3-C1-C4=111.0164 C1-C4-C5=122.5043 C4-C5-H6=121.9538 C4-C5-H7=122.1509 H6-C5-H7=115.8892 C1-C4-H8=116.8035 C5-C4-H8=119.8877 C4-C5-H9=109.9091 H6-C5-H9= 68.1498 H7-C5-H9= 91.3183 C4-C5-C10= 89.7622 H6-C5-C10= 78.801 H7-C5-C10=102.2224 H9-C5-C10= 20.1538 C5-C10-C11= 89.7575 C5-C10-H12= 78.7994 C11-C10-H12=121.9518 C10-C11-C13=122.5115 C10-C11-H14=119.8859 C13-C11-H14=116.7976 C11-C13-H15=111.5284 C11-C13-H16=111.0099 H15-C13-H16=108.1926 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764984 1.223093 0.214113 2 1 0 1.239100 2.111163 -0.187755 3 1 0 0.816630 1.271671 1.294866 4 6 0 1.415448 -0.029827 -0.300717 5 6 0 1.280865 -1.195380 0.299072 6 1 0 0.840105 -1.285139 1.271505 7 1 0 1.618820 -2.111019 -0.148904 8 1 0 1.861585 0.021659 -1.278487 9 1 0 -1.619430 -2.110111 0.148663 10 6 0 -1.281260 -1.195054 -0.299182 11 6 0 -1.415451 -0.029399 0.300674 12 1 0 -0.840944 -1.284814 -1.270614 13 6 0 -0.764572 1.223409 -0.213949 14 1 0 -1.861575 0.022180 1.278487 15 1 0 -1.238123 2.111261 0.187632 16 1 0 -0.816257 1.272092 -1.295458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853589 3.7407171 2.3568655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8864509909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.671929861 A.U. after 13 cycles Convg = 0.2124D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879736 -0.001384799 -0.001892202 2 1 0.000165861 -0.000122760 -0.000421261 3 1 0.000116131 -0.000058044 -0.000402645 4 6 0.000310332 0.002019295 0.001862523 5 6 0.006078931 0.014584238 0.006921166 6 1 -0.000245523 0.001186003 0.000494040 7 1 0.000966945 0.002238514 0.001230634 8 1 0.000419383 0.000196445 0.000408265 9 1 -0.000783575 -0.002432131 -0.001191760 10 6 -0.004997395 -0.015616936 -0.005836078 11 6 0.000086828 -0.002633808 -0.000843736 12 1 -0.000558778 -0.000603774 -0.000511156 13 6 -0.000559616 0.002769613 0.000054925 14 1 -0.000203472 -0.000547070 0.000211828 15 1 -0.000117661 0.000057815 0.000147619 16 1 0.000201346 0.000347400 -0.000232162 ------------------------------------------------------------------- Cartesian Forces: Max 0.015616936 RMS 0.003678528 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000421( 1) 3 H 1 0.000236( 2) 2 -0.000340( 16) 4 C 1 -0.000064( 3) 3 -0.000532( 17) 2 0.000239( 30) 0 5 C 4 -0.000645( 4) 1 -0.007806( 18) 3 -0.000758( 31) 0 6 H 5 -0.000873( 5) 4 0.000841( 19) 1 -0.001514( 32) 0 7 H 5 0.000474( 6) 4 -0.001349( 20) 1 0.004479( 33) 0 8 H 4 -0.000015( 7) 1 -0.000449( 21) 5 0.001046( 34) 0 9 H 5 0.002706( 8) 4 -0.004206( 22) 1 -0.001658( 35) 0 10 C 5 0.018654( 9) 4 -0.003971( 23) 1 -0.008026( 36) 0 11 C 10 -0.000740( 10) 5 -0.003964( 24) 4 0.005936( 37) 0 12 H 10 -0.000041( 11) 5 0.001863( 25) 4 0.000588( 38) 0 13 C 11 -0.000079( 12) 10 -0.007306( 26) 5 -0.005803( 39) 0 14 H 11 -0.000038( 13) 10 0.000642( 27) 5 -0.000940( 40) 0 15 H 13 -0.000056( 14) 11 0.000361( 28) 10 -0.000133( 41) 0 16 H 13 -0.000290( 15) 11 -0.000276( 29) 10 -0.000642( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018654109 RMS 0.004053475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 37 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37851 B2 0.01760 0.37949 B3 -0.00902 0.01578 0.48385 B4 0.01919 -0.01352 0.08917 0.53122 B5 -0.00417 0.00495 -0.00479 0.01195 0.40457 B6 0.00260 -0.00301 0.00143 0.00527 -0.00013 B7 -0.00307 0.00293 0.00113 0.01630 -0.00159 B8 0.00232 -0.00326 0.01122 -0.02216 0.00388 B9 0.01602 -0.01163 -0.02611 0.05019 0.00611 B10 0.01547 -0.01200 0.01817 -0.05706 0.00838 B11 0.00867 -0.00671 0.01315 -0.02423 0.00293 B12 -0.01869 0.01563 -0.06950 0.02307 -0.00841 B13 -0.00479 0.00358 -0.00655 0.01325 -0.00186 B14 0.00856 -0.00702 0.00487 -0.01033 0.00361 B15 -0.01512 0.01555 -0.01633 0.02469 -0.00634 A1 -0.00179 0.02542 -0.03077 -0.02042 -0.00338 A2 -0.01793 0.02002 0.01060 -0.00976 0.00418 A3 0.05298 -0.04336 0.14550 0.07534 0.01765 A4 -0.00217 0.00325 -0.00359 0.03852 0.00115 A5 0.00012 0.00127 0.01041 0.03569 -0.02024 A6 -0.00193 0.00508 0.03985 -0.03678 -0.00424 A7 0.03381 -0.02749 0.06194 -0.20756 0.02402 A8 0.14843 -0.13143 0.15010 0.12963 0.08229 A9 0.17179 -0.15098 0.15928 -0.23751 0.08915 A10 0.00210 -0.00160 0.01425 -0.01746 0.00035 A11 0.04146 -0.03573 -0.00128 -0.09436 0.02141 A12 0.00255 -0.00230 0.00260 -0.00271 0.00191 A13 0.00017 -0.00093 0.01516 -0.00564 0.00168 A14 -0.00206 0.00228 0.00331 -0.00263 -0.00261 D1 0.01291 -0.00445 0.02427 -0.03375 0.00092 D2 -0.01157 0.00611 -0.01152 -0.02977 -0.01058 D3 -0.00005 0.00134 -0.01461 0.02464 0.01350 D4 0.00201 -0.00064 0.00810 -0.01161 -0.00703 D5 0.00038 -0.00037 -0.00250 0.01020 0.00250 D6 0.00005 0.00117 0.00199 -0.00609 -0.00090 D7 0.08113 -0.07709 0.16175 -0.06693 0.03578 D8 -0.01328 0.00809 0.04472 -0.05063 -0.01036 D9 -0.00065 0.00048 -0.00100 -0.00194 -0.00066 D10 0.08824 -0.07941 0.10071 -0.16300 0.05126 D11 -0.00028 -0.00055 0.00102 0.00000 -0.00091 D12 0.00548 -0.00514 0.03489 0.01050 0.00432 D13 -0.00790 0.00681 -0.01001 -0.00816 -0.00285 B6 B7 B8 B9 B10 B6 0.39396 B7 0.00141 0.38586 B8 -0.00194 -0.00140 0.12680 B9 0.00277 0.00909 -0.04947 0.21629 B10 0.00080 0.00904 -0.02676 0.06181 0.54799 B11 -0.00061 0.00551 -0.00124 -0.01161 -0.01750 B12 0.00122 -0.00729 0.01384 -0.02661 0.08476 B13 0.00043 -0.00387 -0.00187 0.01154 0.01850 B14 -0.00081 0.00340 -0.00420 -0.00179 -0.00658 B15 0.00244 -0.00472 0.00978 0.00944 0.02225 A1 -0.00128 -0.00092 -0.00036 -0.00404 -0.00081 A2 -0.00357 0.00540 -0.00065 -0.00491 0.00072 A3 0.00477 -0.00199 -0.01936 0.06692 -0.07669 A4 -0.01895 0.00384 -0.00237 -0.00798 -0.00388 A5 0.00277 -0.00257 -0.00219 -0.00797 -0.00634 A6 0.00108 0.00077 0.00152 -0.00177 0.00080 A7 -0.00711 0.02416 0.81423 -0.16184 -0.18305 A8 -0.01071 0.05815 -0.86478 0.59678 0.00549 A9 -0.01041 0.07957 -0.04934 0.46075 -0.07186 A10 0.00019 0.00209 -0.00056 0.03867 -0.03899 A11 -0.00157 0.02078 -0.02374 0.07338 0.12215 A12 -0.00040 0.00139 -0.00327 0.00062 0.03775 A13 -0.00115 -0.00009 -0.00247 -0.00799 -0.01033 A14 0.00066 -0.00096 -0.00404 -0.00614 -0.00484 D1 0.00202 0.00309 -0.00534 -0.01289 0.00775 D2 0.00210 -0.00387 0.00282 0.01463 0.00198 D3 0.00997 0.00047 0.00843 -0.04155 0.01509 D4 -0.00904 -0.00047 -0.00621 0.02372 -0.00280 D5 -0.00112 0.00626 -0.00046 -0.00093 -0.00011 D6 0.00086 0.00272 -0.02360 0.01381 0.05552 D7 -0.00679 0.03674 -0.00245 0.19962 -0.20677 D8 -0.00006 -0.00517 0.01135 -0.00950 -0.05676 D9 -0.00034 -0.00079 -0.00250 -0.00226 0.03421 D10 -0.01041 0.03988 -0.01157 0.18075 -0.03981 D11 0.00007 0.00007 0.00852 -0.00819 0.00131 D12 -0.00036 0.00300 -0.00544 -0.01005 -0.02864 D13 -0.00156 -0.00483 0.00764 0.02474 -0.00466 B11 B12 B13 B14 B15 B11 0.38471 B12 0.01852 0.48016 B13 0.00654 -0.00268 0.38365 B14 -0.00876 0.01276 0.00562 0.38676 B15 0.01468 -0.01690 -0.00672 0.01478 0.37108 A1 0.00538 0.01214 -0.00377 0.00286 -0.00514 A2 0.00303 0.00170 -0.00276 0.00085 0.00047 A3 -0.04920 0.00114 0.02734 -0.02252 0.05405 A4 0.00339 -0.00063 -0.00232 0.00067 -0.00168 A5 0.00085 0.00295 -0.00065 0.00018 -0.00126 A6 0.00110 -0.00153 -0.00065 -0.00007 0.00010 A7 -0.03164 0.08515 0.03811 -0.02027 0.03032 A8 -0.15541 0.09081 0.06476 -0.07407 0.19141 A9 -0.18179 0.24867 0.09911 -0.08826 0.21148 A10 -0.01601 0.01663 -0.00097 -0.00055 -0.00010 A11 -0.05115 0.11643 0.00328 -0.01073 0.04071 A12 0.00147 -0.03643 0.00301 -0.00012 -0.00152 A13 -0.00054 0.04452 -0.00235 0.00165 -0.01635 A14 0.00307 0.04529 0.00442 -0.01747 0.00036 D1 -0.00959 0.03917 0.00511 -0.00374 0.00652 D2 0.00742 0.02284 -0.00346 0.00421 -0.01069 D3 0.00105 -0.01329 -0.00121 -0.00012 -0.00023 D4 0.00024 0.00609 -0.00032 -0.00009 0.00261 D5 0.00091 -0.00076 -0.00005 -0.00027 0.00171 D6 -0.04131 0.01681 -0.00018 0.00368 -0.00131 D7 -0.04512 0.10506 0.05087 -0.04876 0.10104 D8 -0.00565 0.05479 -0.01442 0.00417 -0.01395 D9 0.00000 -0.00252 0.00342 0.00007 0.00051 D10 -0.08529 0.18192 0.05486 -0.04727 0.10922 D11 -0.00054 -0.00982 -0.00608 0.00101 -0.00239 D12 -0.00968 0.00300 0.00465 0.00480 0.01671 D13 0.01176 -0.01336 -0.00847 -0.00631 -0.02117 A1 A2 A3 A4 A5 A1 0.25783 A2 0.11544 0.28400 A3 -0.04967 -0.01109 0.59077 A4 -0.00107 0.00000 -0.02505 0.26534 A5 -0.00461 -0.00481 0.02685 0.09220 0.26340 A6 0.00448 0.02312 0.14019 -0.02209 0.00606 A7 0.01934 0.00475 -0.20139 0.01215 0.00807 A8 -0.03907 -0.00428 0.18030 0.00114 -0.02332 A9 0.00746 -0.00703 -0.29170 0.00323 -0.03423 A10 -0.00210 -0.00258 -0.00698 -0.00402 0.00209 A11 0.00698 0.01958 -0.07353 -0.00408 -0.01039 A12 0.00082 0.00143 -0.00303 -0.00091 0.00030 A13 -0.00158 -0.00287 -0.01556 0.00076 0.00075 A14 0.00013 0.00043 0.00576 -0.00024 -0.00007 D1 -0.02425 -0.05685 -0.10390 -0.00267 0.00016 D2 0.03520 -0.03298 -0.10732 -0.00127 0.00048 D3 0.00224 0.00252 0.00107 -0.01336 -0.05115 D4 -0.00514 -0.00187 -0.00123 0.04938 0.01842 D5 0.00488 -0.01063 -0.03146 -0.00466 0.00399 D6 -0.00014 -0.00102 -0.00278 0.00000 0.00450 D7 0.00488 -0.03601 -0.15838 -0.01695 0.00600 D8 0.01556 -0.04433 -0.24446 0.00656 0.00410 D9 -0.00049 -0.00070 0.00136 -0.00028 0.00027 D10 0.01107 -0.02103 -0.32049 -0.00256 -0.01541 D11 0.00005 0.00095 0.00303 0.00103 0.00031 D12 -0.00267 0.00068 -0.01243 -0.00132 -0.00131 D13 0.00164 -0.00477 -0.02157 0.00215 0.00291 A6 A7 A8 A9 A10 A6 0.29821 A7 0.00642 8.83665 A8 -0.00211 -9.39022 9.97800 A9 0.00098 -0.65864 0.15880 0.00734 A10 -0.00097 -0.05039 0.02337 0.01249 0.19508 A11 -0.00264 -0.15467 -0.15774 -0.05898 -0.00582 A12 0.00042 -0.01715 -0.00776 -0.03301 -0.00655 A13 0.00080 0.01322 -0.06727 -0.08716 -0.00134 A14 -0.00063 -0.02448 -0.02002 -0.03715 -0.00228 D1 -0.00033 -0.04052 -0.17296 -0.12046 -0.00235 D2 0.00085 0.03411 -0.05220 0.10502 0.00033 D3 -0.00899 0.02411 0.05486 0.02362 -0.00700 D4 -0.00437 -0.02364 -0.01403 0.02181 -0.00695 D5 -0.02716 -0.00341 0.00019 -0.00269 0.00022 D6 -0.00110 -0.09614 0.11700 -0.07433 0.06663 D7 0.00341 -0.12930 -0.12648 -0.24367 -0.06519 D8 0.00389 0.28547 -0.32462 -0.04079 0.04768 D9 0.00009 -0.12617 0.15517 -0.01703 -0.00490 D10 0.00264 -0.24158 -0.03948 -0.20051 -0.02633 D11 -0.00029 -0.01795 0.02182 -0.00056 -0.02626 D12 0.00092 -0.04870 -0.03326 -0.17374 -0.00091 D13 0.00061 0.08674 0.08392 0.14063 0.00554 A11 A12 A13 A14 D1 A11 0.58132 A12 0.13532 0.29786 A13 -0.00976 0.00575 0.26260 A14 -0.01553 -0.02233 0.09036 0.26322 D1 -0.02528 -0.00167 -0.00116 0.00020 0.15246 D2 -0.03084 -0.00098 0.00325 -0.00177 0.10882 D3 0.00675 -0.00062 0.00197 0.00266 0.00155 D4 0.00426 -0.00050 -0.00275 -0.00254 -0.00083 D5 -0.00204 0.00025 -0.00020 -0.00079 0.01694 D6 0.04843 -0.00702 0.01166 0.00255 0.00025 D7 -0.38787 -0.00759 -0.02918 -0.04167 -0.05677 D8 -0.21803 -0.02758 0.03147 -0.04085 0.05720 D9 0.00029 0.01800 0.00018 0.00083 0.00016 D10 -0.20160 -0.04410 -0.01588 -0.05602 -0.03977 D11 0.03202 0.02723 -0.00391 0.00460 -0.00021 D12 -0.10344 0.00426 -0.02168 -0.05173 -0.00303 D13 -0.00095 0.00965 0.05508 0.01482 0.00531 D2 D3 D4 D5 D6 D2 0.22465 D3 -0.00410 0.15137 D4 -0.00272 -0.03127 0.13591 D5 0.03694 -0.01962 -0.01536 0.09908 D6 0.00080 -0.00023 -0.00194 0.00019 0.88634 D7 0.18391 -0.07747 -0.05544 -0.00554 -0.88253 D8 0.18522 -0.00902 0.00403 -0.00291 0.25347 D9 -0.00024 0.00067 -0.00333 -0.00096 0.22514 D10 0.11056 0.01251 0.00781 -0.00304 0.01586 D11 0.00004 -0.00040 -0.00020 -0.00176 0.00243 D12 0.00055 0.00226 -0.00070 0.00004 -0.00474 D13 0.01384 -0.00222 -0.00052 -0.00061 0.00184 D7 D8 D9 D10 D11 D7 1.29288 D8 0.17756 0.94737 D9 -0.21509 -0.13947 0.26496 D10 0.00463 0.42575 0.01283 0.37704 D11 0.00271 0.00003 0.00323 -0.05704 0.09906 D12 -0.02071 0.05027 -0.00254 -0.02554 -0.01569 D13 0.12682 0.13429 0.00127 0.23011 -0.01930 D12 D13 D12 0.14003 D13 -0.03662 0.15853 ANGLE THETA= 145.96804 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 16 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04837 -0.00030 0.00000 -0.00076 -0.00076 2.04761 B2 2.04672 0.00028 0.00000 0.00067 0.00067 2.04739 B3 2.83960 -0.00003 0.00000 -0.00013 -0.00013 2.83947 B4 2.49012 0.00001 0.00000 0.00010 0.00010 2.49023 B5 2.02470 -0.00059 0.00000 -0.00110 -0.00110 2.02360 B6 2.02940 0.00018 0.00000 0.00034 0.00034 2.02974 B7 2.03330 -0.00016 0.00000 -0.00038 -0.00038 2.03292 B8 5.75392 0.00032 0.00000 0.00075 0.00075 5.75467 B9 4.97195 0.00006 0.00000 -0.00009 -0.00009 4.97186 B10 2.49027 -0.00014 0.00000 -0.00004 -0.00004 2.49023 B11 2.02264 0.00044 0.00000 0.00096 0.00096 2.02360 B12 2.83963 -0.00003 0.00000 -0.00011 -0.00011 2.83951 B13 2.03337 -0.00019 0.00000 -0.00045 -0.00045 2.03292 B14 2.04737 0.00015 0.00000 0.00038 0.00038 2.04775 B15 2.04816 -0.00037 0.00000 -0.00092 -0.00092 2.04723 A1 1.88846 0.00000 0.00000 0.00009 0.00009 1.88854 A2 1.93760 -0.00002 0.00000 0.00004 0.00004 1.93764 A3 2.13810 0.00000 0.00000 -0.00002 -0.00002 2.13808 A4 2.12850 0.00003 0.00000 0.00005 0.00005 2.12855 A5 2.13193 -0.00001 0.00000 -0.00010 -0.00010 2.13184 A6 2.03861 -0.00002 0.00000 -0.00005 -0.00005 2.03855 A7 1.91828 0.00053 0.00000 0.00026 0.00026 1.91854 A8 1.56665 -0.00006 0.00000 0.00007 0.00007 1.56671 A9 1.56656 0.00020 0.00000 0.00010 0.00010 1.56666 A10 1.37531 0.00006 0.00000 0.00022 0.00022 1.37552 A11 2.13823 -0.00007 0.00000 -0.00005 -0.00005 2.13817 A12 2.09240 0.00002 0.00000 0.00003 0.00003 2.09243 A13 1.94654 0.00001 0.00000 0.00010 0.00010 1.94664 A14 1.93749 0.00002 0.00000 0.00014 0.00014 1.93762 D1 2.14114 0.00001 0.00000 0.00039 0.00039 2.14153 D2 0.69951 -0.00002 0.00000 -0.00023 -0.00023 0.69927 D3 -0.18331 -0.00006 0.00000 -0.00025 -0.00025 -0.18356 D4 2.97472 0.00001 0.00000 0.00019 0.00019 2.97491 D5 2.96187 -0.00001 0.00000 -0.00004 -0.00004 2.96183 D6 1.14448 0.00001 0.00000 0.00003 0.00003 1.14451 D7 1.15388 0.00009 0.00000 0.00002 0.00002 1.15390 D8 -0.97056 -0.00003 0.00000 -0.00001 -0.00001 -0.97057 D9 1.17106 0.00003 0.00000 0.00007 0.00007 1.17113 D10 1.15378 0.00008 0.00000 0.00006 0.00006 1.15384 D11 -1.80266 0.00003 0.00000 0.00008 0.00008 -1.80258 D12 -3.47646 -0.00001 0.00000 0.00018 0.00018 -3.47628 D13 0.69955 0.00002 0.00000 -0.00018 -0.00018 0.69936 Item Value Threshold Pt 37 Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in energy=-7.698053D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083549( 1) 3 3 H 1 1.083433( 2) 2 108.206( 16) 4 4 C 1 1.502584( 3) 3 111.019( 17) 2 122.701( 30) 0 5 5 C 4 1.317771( 4) 1 122.503( 18) 3 40.065( 31) 0 6 6 H 5 1.070842( 5) 4 121.957( 19) 1 -10.517( 32) 0 7 7 H 5 1.074095( 6) 4 122.145( 20) 1 170.450( 33) 0 8 8 H 4 1.075777( 7) 1 116.801( 21) 5 169.701( 34) 0 9 9 H 5 3.045241( 8) 4 109.924( 22) 1 65.576( 35) 0 10 10 C 5 2.630997( 9) 4 89.766( 23) 1 66.114( 36) 0 11 11 C 10 1.317773( 10) 5 89.763( 24) 4 -55.609( 37) 0 12 12 H 10 1.070844( 11) 5 78.812( 25) 4 67.101( 38) 0 13 13 C 11 1.502607( 12) 10 122.508( 26) 5 66.110( 39) 0 14 14 H 11 1.075773( 13) 10 119.887( 27) 5 -103.280( 40) 0 15 15 H 13 1.083621( 14) 11 111.534( 28) 10 -199.176( 41) 0 16 16 H 13 1.083349( 15) 11 111.018( 29) 10 40.071( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083549 3 1 0 1.029198 0.000000 -0.338493 4 6 0 -0.748700 1.180302 -0.551446 5 6 0 -0.586891 1.606778 -1.787754 6 1 0 0.201920 1.243169 -2.414067 7 1 0 -1.227347 2.350424 -2.224200 8 1 0 -1.553716 1.567281 0.048131 9 1 0 -1.578174 -0.500093 -3.750392 10 6 0 -1.638764 -0.631268 -2.686008 11 6 0 -0.738777 -1.318404 -2.011921 12 1 0 -2.484435 -0.181849 -2.206873 13 6 0 -0.693957 -1.335048 -0.510076 14 1 0 0.098879 -1.754626 -2.527024 15 1 0 -0.131559 -2.183421 -0.138313 16 1 0 -1.692328 -1.381470 -0.092049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083549 0.000000 3 H 1.083433 1.755407 0.000000 4 C 1.502584 2.151017 2.144618 0.000000 5 C 2.474316 3.342238 2.700710 1.317771 0.000000 6 H 2.722859 3.717467 2.556925 2.092125 1.070842 7 H 3.460916 4.239349 3.764622 2.096758 1.074095 8 H 2.207424 2.437723 3.045865 1.075777 2.075278 9 H 4.099532 5.109571 4.323139 3.707426 3.045241 10 C 3.209157 4.158559 3.609342 2.937747 2.630997 11 C 2.516308 3.444694 2.768445 2.894239 2.937687 12 H 3.328029 4.127029 3.983658 2.758382 2.641121 13 C 1.588744 2.191705 2.186563 2.516287 3.209091 14 H 3.078042 4.015561 2.955313 3.638008 3.509392 15 H 2.191749 2.505510 2.480878 3.444731 4.158555 16 H 2.186528 2.480820 3.062009 2.768421 3.609297 6 7 8 9 10 6 H 0.000000 7 H 1.817929 0.000000 8 H 3.041335 2.425555 0.000000 9 H 2.827271 3.252351 4.324743 0.000000 10 C 2.641133 3.045163 3.509468 1.074147 0.000000 11 C 2.758313 3.707299 3.638010 2.096784 1.317773 12 H 3.047968 2.827186 3.001789 1.817977 1.070844 13 C 3.327910 4.099443 3.078034 3.461017 2.474399 14 H 3.001692 4.324583 4.516366 2.425487 2.075238 15 H 4.126958 5.109542 4.015601 4.239505 3.342393 16 H 3.983550 4.323113 2.955333 3.764748 2.700795 11 12 13 14 15 11 C 0.000000 12 H 2.092149 0.000000 13 C 1.502607 2.723014 0.000000 14 H 1.075773 3.041322 2.207423 0.000000 15 H 2.151133 3.717695 1.083621 2.437808 0.000000 16 H 2.144562 2.557148 1.083349 3.045779 1.755353 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.2055 H2-C1-C4=111.5306 H3-C1-C4=111.0187 C1-C4-C5=122.5032 C4-C5-H6=121.9569 C4-C5-H7=122.1454 H6-C5-H7=115.8911 C1-C4-H8=116.8006 C5-C4-H8=119.8913 C4-C5-H9=109.924 H6-C5-H9= 68.1556 H7-C5-H9= 91.3193 C4-C5-C10= 89.7661 H6-C5-C10= 78.8124 H7-C5-C10=102.2292 H9-C5-C10= 20.1648 C5-C10-C11= 89.7632 C5-C10-H12= 78.8118 C11-C10-H12=121.9589 C10-C11-C13=122.5084 C10-C11-H14=119.8874 C13-C11-H14=116.799 C11-C13-H15=111.534 C11-C13-H16=111.0177 H15-C13-H16=108.2015 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765173 1.223141 0.214057 2 1 0 1.238936 2.111004 -0.187598 3 1 0 0.816635 1.271665 1.295179 4 6 0 1.415526 -0.029764 -0.300752 5 6 0 1.280869 -1.195343 0.299091 6 1 0 0.840572 -1.285034 1.271097 7 1 0 1.619003 -2.111097 -0.148949 8 1 0 1.861517 0.021721 -1.278370 9 1 0 -1.619667 -2.110698 0.149060 10 6 0 -1.281226 -1.195046 -0.299081 11 6 0 -1.415529 -0.029392 0.300704 12 1 0 -0.840939 -1.284960 -1.271073 13 6 0 -0.764804 1.223369 -0.214052 14 1 0 -1.861506 0.022206 1.278318 15 1 0 -1.238319 2.111445 0.187618 16 1 0 -0.816286 1.271957 -1.295086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853176 3.7403486 2.3566964 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8800403151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.671930976 A.U. after 9 cycles Convg = 0.2359D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674041 -0.001534106 -0.002303448 2 1 0.000161417 -0.000114611 -0.000149276 3 1 -0.000119881 -0.000053445 -0.000318482 4 6 0.000406627 0.001989821 0.001731222 5 6 0.005688626 0.014821878 0.007183576 6 1 0.000068800 0.001023045 0.000231320 7 1 0.001033531 0.002138209 0.001282989 8 1 0.000309100 0.000255357 0.000484151 9 1 -0.000811039 -0.002484146 -0.000659030 10 6 -0.005302858 -0.015395961 -0.006210942 11 6 -0.000014527 -0.002565877 -0.000749501 12 1 -0.000242858 -0.000759665 -0.000686256 13 6 -0.000131935 0.002807945 0.000048736 14 1 -0.000069761 -0.000615322 0.000126855 15 1 -0.000192033 0.000168129 0.000093708 16 1 -0.000109168 0.000318750 -0.000105622 ------------------------------------------------------------------- Cartesian Forces: Max 0.015395961 RMS 0.003695730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000149( 1) 3 H 1 -0.000014( 2) 2 -0.000331( 16) 4 C 1 0.000005( 3) 3 -0.000524( 17) 2 0.000223( 30) 0 5 C 4 -0.000707( 4) 1 -0.007905( 18) 3 -0.000745( 31) 0 6 H 5 -0.000432( 5) 4 0.000838( 19) 1 -0.001484( 32) 0 7 H 5 0.000343( 6) 4 -0.001360( 20) 1 0.004455( 33) 0 8 H 4 0.000130( 7) 1 -0.000433( 21) 5 0.001047( 34) 0 9 H 5 0.002407( 8) 4 -0.006768( 22) 1 -0.001571( 35) 0 10 C 5 0.018625( 9) 4 -0.001968( 23) 1 -0.008406( 36) 0 11 C 10 -0.000712( 10) 5 -0.004579( 24) 4 0.005973( 37) 0 12 H 10 -0.000434( 11) 5 0.001843( 25) 4 0.000593( 38) 0 13 C 11 -0.000013( 12) 10 -0.007411( 26) 5 -0.006065( 39) 0 14 H 11 0.000134( 13) 10 0.000636( 27) 5 -0.000939( 40) 0 15 H 13 -0.000199( 14) 11 0.000350( 28) 10 -0.000135( 41) 0 16 H 13 0.000046( 15) 11 -0.000283( 29) 10 -0.000615( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018624894 RMS 0.004141634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 37 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38349 B2 0.01217 0.38523 B3 0.00953 -0.00088 0.47976 B4 -0.00766 0.01045 0.09791 0.51438 B5 -0.00773 0.00646 0.03119 -0.04201 0.37396 B6 0.00331 -0.00315 -0.00908 0.02098 0.00822 B7 -0.00056 0.00016 0.01116 0.00175 -0.00385 B8 -0.00192 0.00160 -0.00976 0.00840 0.01042 B9 0.00783 -0.00428 -0.02422 0.04621 -0.00983 B10 -0.00907 0.00960 0.03275 -0.08224 -0.04538 B11 0.00226 0.00042 -0.01406 0.01526 0.00978 B12 0.00414 -0.00482 -0.07590 0.03586 0.03680 B13 -0.00157 0.00008 0.00518 -0.00371 -0.00397 B14 0.00313 -0.00168 -0.00350 0.00132 -0.00048 B15 -0.00739 0.00746 0.00581 -0.00710 -0.00742 A1 0.00474 0.01961 -0.03337 -0.01563 0.01006 A2 -0.01421 0.01670 0.00933 -0.00733 0.01170 A3 -0.00098 0.00473 0.16514 0.03840 -0.09221 A4 0.00063 0.00079 -0.00527 0.04142 0.00729 A5 0.00152 0.00007 0.00889 0.03816 -0.01670 A6 -0.00156 0.00469 0.04098 -0.03839 -0.00432 A7 0.00740 0.00544 -0.12326 0.06377 0.10142 A8 -0.04226 0.02971 0.40209 -0.27212 -0.42886 A9 -0.04550 0.04346 0.22181 -0.36164 -0.34207 A10 -0.00015 0.00047 0.01382 -0.01714 -0.00339 A11 -0.01245 0.01233 0.01787 -0.13056 -0.08802 A12 -0.00020 0.00015 0.00353 -0.00448 -0.00363 A13 0.00105 -0.00167 0.01393 -0.00368 0.00409 A14 -0.00160 0.00189 0.00256 -0.00147 -0.00128 D1 0.00450 0.00305 0.02730 -0.03946 -0.01619 D2 -0.00280 -0.00170 -0.01490 -0.02348 0.00741 D3 0.00067 0.00059 -0.01264 0.02181 0.01346 D4 0.00185 -0.00042 0.00636 -0.00905 -0.00613 D5 -0.00064 0.00053 -0.00189 0.00915 0.00025 D6 0.00220 -0.00106 0.00763 -0.01416 -0.00086 D7 -0.02559 0.01870 0.18643 -0.11892 -0.17194 D8 0.00208 -0.00563 0.03981 -0.04112 0.02045 D9 -0.00108 0.00084 -0.00040 -0.00289 -0.00183 D10 -0.01785 0.01538 0.13421 -0.22801 -0.16128 D11 0.00105 -0.00173 0.00046 0.00103 0.00186 D12 -0.00129 0.00085 0.03819 0.00463 -0.01002 D13 0.00485 -0.00457 -0.01434 0.00012 0.02291 B6 B7 B8 B9 B10 B6 0.39170 B7 0.00190 0.38712 B8 -0.00349 -0.00348 0.13003 B9 0.00743 0.00466 -0.04020 0.21541 B10 0.01635 -0.00432 0.00164 0.05525 0.51543 B11 -0.00213 0.00232 0.00397 0.00040 0.01890 B12 -0.01196 0.00508 -0.01209 -0.02368 0.10469 B13 0.00084 -0.00225 -0.00463 0.00636 0.00302 B14 0.00054 0.00055 0.00126 0.00189 0.00300 B15 0.00235 -0.00077 0.00274 -0.00033 -0.00620 A1 -0.00519 0.00262 -0.00783 -0.00286 0.00599 A2 -0.00576 0.00741 -0.00488 -0.00433 0.00430 A3 0.03672 -0.03125 0.04221 0.05800 -0.13033 A4 -0.02072 0.00536 -0.00561 -0.00723 -0.00015 A5 0.00175 -0.00180 -0.00387 -0.00729 -0.00349 A6 0.00108 0.00096 0.00118 -0.00226 -0.00065 A7 -0.02652 0.01170 0.83047 -0.08001 0.07276 A8 0.13505 -0.04700 -0.63418 0.48446 -0.44837 A9 0.11528 -0.03811 0.19740 0.43214 -0.26383 A10 0.00130 0.00089 0.00192 0.03885 -0.03942 A11 0.03027 -0.00845 0.03773 0.06468 0.06926 A12 0.00122 -0.00010 -0.00014 0.00020 0.03514 A13 -0.00184 0.00039 -0.00354 -0.00744 -0.00813 A14 0.00028 -0.00070 -0.00462 -0.00581 -0.00355 D1 0.00699 -0.00148 0.00426 -0.01426 -0.00056 D2 -0.00313 0.00089 -0.00720 0.01617 0.01098 D3 0.00995 0.00083 0.00777 -0.04242 0.01257 D4 -0.00927 -0.00054 -0.00616 0.02449 -0.00035 D5 -0.00047 0.00570 0.00072 -0.00120 -0.00147 D6 0.00074 0.00382 -0.02559 0.01132 0.04835 D7 0.05385 -0.02100 0.11831 0.18824 -0.29232 D8 -0.00903 0.00315 -0.00612 -0.00726 -0.04248 D9 -0.00001 -0.00103 -0.00198 -0.00252 0.03314 D10 0.05150 -0.01761 0.10912 0.16547 -0.13784 D11 -0.00073 0.00079 0.00699 -0.00794 0.00274 D12 0.00380 -0.00068 0.00234 -0.01154 -0.03658 D13 -0.00905 0.00208 -0.00689 0.02671 0.00758 B11 B12 B13 B14 B15 B11 0.39278 B12 -0.01503 0.47057 B13 0.00237 0.01175 0.38574 B14 -0.00124 0.00269 0.00215 0.39076 B15 0.00445 0.01024 -0.00174 0.00744 0.38247 A1 -0.00425 0.00844 0.00035 0.00011 0.00255 A2 -0.00244 -0.00015 -0.00041 -0.00075 0.00487 A3 0.03027 0.02945 -0.00674 0.00054 -0.00964 A4 -0.00076 -0.00292 -0.00055 -0.00042 0.00156 A5 -0.00126 0.00095 0.00023 -0.00026 0.00030 A6 0.00060 -0.00015 -0.00041 -0.00044 0.00066 A7 -0.00170 -0.14442 0.02065 0.02258 -0.01850 A8 0.13381 0.41898 -0.05494 -0.02213 -0.01715 A9 0.13745 0.34195 -0.03819 0.00731 -0.04652 A10 -0.01275 0.01624 -0.00240 0.00061 -0.00287 A11 0.02821 0.14412 -0.03077 0.01239 -0.02296 A12 0.00552 -0.03509 0.00127 0.00107 -0.00478 A13 -0.00188 0.04291 -0.00180 0.00142 -0.01539 A14 0.00235 0.04434 0.00471 -0.01758 0.00086 D1 0.00280 0.04354 -0.00021 -0.00014 -0.00341 D2 -0.00551 0.01800 0.00208 0.00049 -0.00035 D3 0.00009 -0.01087 -0.00075 -0.00079 0.00082 D4 0.00039 0.00393 -0.00043 0.00027 0.00227 D5 0.00243 0.00008 -0.00070 0.00013 0.00053 D6 -0.04418 0.02371 0.00121 0.00172 0.00180 D7 0.11140 0.14334 -0.01659 -0.00085 -0.02622 D8 -0.02823 0.04757 -0.00472 -0.00250 0.00424 D9 0.00065 -0.00173 0.00315 0.00018 0.00004 D10 0.07072 0.23117 -0.01216 -0.00108 -0.01648 D11 -0.00251 -0.01061 -0.00523 0.00046 -0.00082 D12 0.00033 0.00759 0.00037 0.00756 0.00879 D13 -0.00701 -0.01967 -0.00042 -0.01182 -0.00608 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11475 0.28365 A3 -0.03927 -0.00578 0.51025 A4 -0.00185 -0.00041 -0.01889 0.26491 A5 -0.00526 -0.00516 0.03199 0.09188 0.26317 A6 0.00487 0.02334 0.13696 -0.02192 0.00614 A7 -0.04719 -0.03291 0.34640 -0.01703 -0.00739 A8 0.06481 0.05219 -0.65456 0.05309 0.01169 A9 0.04325 0.01092 -0.56600 0.02532 -0.01506 A10 -0.00213 -0.00262 -0.00657 -0.00397 0.00219 A11 0.01720 0.02478 -0.15255 0.00200 -0.00530 A12 0.00132 0.00169 -0.00689 -0.00061 0.00056 A13 -0.00208 -0.00314 -0.01149 0.00051 0.00058 A14 -0.00017 0.00027 0.00818 -0.00039 -0.00017 D1 -0.02264 -0.05603 -0.11636 -0.00171 0.00096 D2 0.03344 -0.03388 -0.09365 -0.00230 -0.00037 D3 0.00292 0.00291 -0.00459 -0.01307 -0.05101 D4 -0.00577 -0.00223 0.00396 0.04911 0.01827 D5 0.00517 -0.01048 -0.03370 -0.00450 0.00411 D6 0.00181 0.00010 -0.01894 0.00081 0.00489 D7 0.02024 -0.02844 -0.27491 -0.00710 0.01486 D8 0.01285 -0.04570 -0.22358 0.00492 0.00270 D9 -0.00024 -0.00056 -0.00062 -0.00015 0.00035 D10 0.02964 -0.01166 -0.46336 0.00871 -0.00578 D11 -0.00024 0.00081 0.00524 0.00086 0.00018 D12 -0.00105 0.00151 -0.02506 -0.00041 -0.00058 D13 -0.00071 -0.00596 -0.00346 0.00075 0.00172 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00409 8.87342 A8 -0.01284 -7.23768 4.62764 A9 -0.01211 1.52750 -2.98511 -0.89985 A10 -0.00111 -0.02903 0.00498 0.01594 0.19523 A11 -0.00587 0.39201 -0.98553 -0.32738 -0.00536 A12 0.00025 0.01068 -0.04926 -0.04604 -0.00652 A13 0.00085 0.00317 -0.04161 -0.07181 -0.00125 A14 -0.00060 -0.02990 -0.00528 -0.02797 -0.00222 D1 -0.00083 0.04485 -0.30270 -0.16284 -0.00228 D2 0.00137 -0.05515 0.08604 0.15191 0.00028 D3 -0.00894 0.01947 0.03661 0.00067 -0.00724 D4 -0.00439 -0.02421 0.00721 0.04242 -0.00675 D5 -0.02722 0.00727 -0.01876 -0.01070 0.00020 D6 -0.00095 -0.11031 0.06577 -0.13993 0.06592 D7 -0.00304 0.93722 -1.59125 -0.61736 -0.06284 D8 0.00481 0.13038 -0.09592 0.02922 0.04749 D9 0.00007 -0.12129 0.14268 -0.02451 -0.00494 D10 -0.00374 0.82935 -1.61352 -0.67877 -0.02497 D11 -0.00021 -0.03159 0.04346 0.00712 -0.02626 D12 0.00052 0.02102 -0.14900 -0.21811 -0.00095 D13 0.00138 -0.04237 0.27723 0.20183 0.00541 A11 A12 A13 A14 D1 A11 0.50380 A12 0.13153 0.29768 A13 -0.00572 0.00595 0.26248 A14 -0.01313 -0.02220 0.09029 0.26318 D1 -0.03751 -0.00227 -0.00053 0.00058 0.15053 D2 -0.01741 -0.00032 0.00257 -0.00217 0.11093 D3 0.00110 -0.00091 0.00206 0.00271 0.00066 D4 0.00943 -0.00024 -0.00285 -0.00259 -0.00002 D5 -0.00425 0.00015 -0.00011 -0.00073 0.01659 D6 0.03228 -0.00784 0.01190 0.00267 -0.00227 D7 -0.50156 -0.01307 -0.02201 -0.03736 -0.07475 D8 -0.19757 -0.02658 0.03035 -0.04151 0.06043 D9 -0.00168 0.01790 0.00024 0.00086 -0.00014 D10 -0.34155 -0.05091 -0.00819 -0.05144 -0.06186 D11 0.03420 0.02734 -0.00401 0.00454 0.00013 D12 -0.11587 0.00365 -0.02112 -0.05140 -0.00499 D13 0.01680 0.01052 0.05414 0.01426 0.00811 D2 D3 D4 D5 D6 D2 0.22233 D3 -0.00318 0.15146 D4 -0.00357 -0.03130 0.13589 D5 0.03731 -0.01972 -0.01526 0.09902 D6 0.00342 0.00006 -0.00205 -0.00011 0.88719 D7 0.20397 -0.08880 -0.04542 -0.00911 -0.91493 D8 0.18166 -0.00740 0.00256 -0.00231 0.25809 D9 0.00009 0.00063 -0.00328 -0.00101 0.22502 D10 0.13492 0.00133 0.01793 -0.00713 -0.01607 D11 -0.00034 -0.00026 -0.00033 -0.00170 0.00282 D12 0.00268 0.00156 -0.00003 -0.00029 -0.00674 D13 0.01076 -0.00088 -0.00174 -0.00010 0.00567 D7 D8 D9 D10 D11 D7 1.14415 D8 0.20682 0.94200 D9 -0.21858 -0.13893 0.26493 D10 -0.19492 0.46245 0.00909 0.12616 D11 0.00603 -0.00055 0.00328 -0.05307 0.09900 D12 -0.04016 0.05360 -0.00282 -0.04836 -0.01535 D13 0.15261 0.12961 0.00173 0.26210 -0.01980 D12 D13 D12 0.13812 D13 -0.03376 0.15447 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 149.17335 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04761 0.00011 0.00019 0.00000 0.00020 2.04781 B2 2.04739 -0.00009 -0.00017 0.00004 -0.00013 2.04727 B3 2.83947 0.00006 0.00003 0.00016 0.00019 2.83967 B4 2.49023 -0.00008 -0.00003 -0.00015 -0.00018 2.49004 B5 2.02360 0.00005 0.00028 -0.00034 -0.00006 2.02354 B6 2.02974 -0.00001 -0.00009 0.00012 0.00004 2.02978 B7 2.03292 0.00005 0.00010 -0.00004 0.00006 2.03298 B8 5.75467 -0.00011 -0.00020 -0.00018 -0.00038 5.75429 B9 4.97186 0.00002 0.00002 0.00006 0.00007 4.97194 B10 2.49023 -0.00005 0.00001 -0.00018 -0.00017 2.49006 B11 2.02360 -0.00011 -0.00024 0.00012 -0.00012 2.02348 B12 2.83951 0.00006 0.00003 0.00016 0.00019 2.83971 B13 2.03292 0.00006 0.00012 -0.00003 0.00008 2.03300 B14 2.04775 -0.00005 -0.00010 0.00002 -0.00008 2.04767 B15 2.04723 0.00013 0.00023 0.00000 0.00023 2.04746 A1 1.88854 0.00000 -0.00002 -0.00008 -0.00010 1.88844 A2 1.93764 -0.00001 -0.00001 -0.00010 -0.00011 1.93753 A3 2.13808 -0.00003 0.00000 -0.00006 -0.00005 2.13803 A4 2.12855 0.00002 -0.00001 0.00010 0.00008 2.12863 A5 2.13184 0.00002 0.00002 0.00003 0.00005 2.13189 A6 2.03855 0.00000 0.00001 -0.00002 -0.00001 2.03855 A7 1.91854 -0.00010 -0.00006 0.00007 0.00001 1.91854 A8 1.56671 -0.00005 -0.00002 0.00000 -0.00001 1.56670 A9 1.56666 -0.00010 -0.00002 0.00000 -0.00003 1.56664 A10 1.37552 -0.00003 -0.00005 -0.00007 -0.00012 1.37540 A11 2.13817 -0.00001 0.00001 -0.00004 -0.00002 2.13815 A12 2.09243 -0.00001 -0.00001 0.00001 0.00001 2.09244 A13 1.94664 -0.00002 -0.00002 -0.00010 -0.00012 1.94651 A14 1.93762 -0.00002 -0.00003 -0.00008 -0.00012 1.93751 D1 2.14153 -0.00010 -0.00010 -0.00044 -0.00054 2.14098 D2 0.69927 0.00006 0.00006 0.00029 0.00035 0.69962 D3 -0.18356 0.00002 0.00006 -0.00001 0.00005 -0.18350 D4 2.97491 -0.00006 -0.00005 -0.00027 -0.00032 2.97459 D5 2.96183 -0.00001 0.00001 -0.00012 -0.00011 2.96172 D6 1.14451 0.00000 -0.00001 -0.00004 -0.00005 1.14446 D7 1.15390 -0.00006 -0.00001 -0.00007 -0.00008 1.15383 D8 -0.97057 -0.00001 0.00000 -0.00007 -0.00007 -0.97063 D9 1.17113 -0.00001 -0.00002 -0.00001 -0.00003 1.17110 D10 1.15384 -0.00007 -0.00001 -0.00008 -0.00009 1.15375 D11 -1.80258 0.00000 -0.00002 0.00006 0.00004 -1.80254 D12 -3.47628 -0.00006 -0.00004 -0.00018 -0.00023 -3.47650 D13 0.69936 0.00009 0.00005 0.00034 0.00039 0.69975 Item Value Threshold Pt 37 Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in energy= 1.827875D-08 Optimization completed. -- Optimized point # 37 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0837 -DE/DX = -0.0001 ! ! B2 1.0834 -DE/DX = 0.0 ! ! B3 1.5027 -DE/DX = 0.0 ! ! B4 1.3177 -DE/DX = -0.0007 ! ! B5 1.0708 -DE/DX = -0.0004 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 3.045 -DE/DX = 0.0024 ! ! B9 2.631 -DE/DX = 0.0186 ! ! B10 1.3177 -DE/DX = -0.0007 ! ! B11 1.0708 -DE/DX = -0.0004 ! ! B12 1.5027 -DE/DX = 0.0 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0836 -DE/DX = -0.0002 ! ! B15 1.0835 -DE/DX = 0.0 ! ! A1 108.1996 -DE/DX = -0.0003 ! ! A2 111.0125 -DE/DX = -0.0005 ! ! A3 122.5001 -DE/DX = -0.0079 ! ! A4 121.9616 -DE/DX = 0.0008 ! ! A5 122.1485 -DE/DX = -0.0014 ! ! A6 116.8 -DE/DX = -0.0004 ! ! A7 109.9245 -DE/DX = -0.0068 ! ! A8 89.7654 -DE/DX = -0.002 ! ! A9 89.7616 -DE/DX = -0.0046 ! ! A10 78.8046 -DE/DX = 0.0018 ! ! A11 122.507 -DE/DX = -0.0074 ! ! A12 119.8879 -DE/DX = 0.0006 ! ! A13 111.5269 -DE/DX = 0.0004 ! ! A14 111.011 -DE/DX = -0.0003 ! ! D1 122.6694 -DE/DX = 0.0002 ! ! D2 40.0854 -DE/DX = -0.0007 ! ! D3 -10.5139 -DE/DX = -0.0015 ! ! D4 170.4316 -DE/DX = 0.0045 ! ! D5 169.6942 -DE/DX = 0.001 ! ! D6 65.5728 -DE/DX = -0.0016 ! ! D7 66.1093 -DE/DX = -0.0084 ! ! D8 -55.6131 -DE/DX = 0.006 ! ! D9 67.0993 -DE/DX = 0.0006 ! ! D10 66.105 -DE/DX = -0.0061 ! ! D11 -103.2778 -DE/DX = -0.0009 ! ! D12 -199.189 -DE/DX = -0.0001 ! ! D13 40.093 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.01964 NET REACTION COORDINATE UP TO THIS POINT = 3.69646 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084032( 1) 3 3 H 1 1.083168( 2) 2 108.168( 16) 4 4 C 1 1.503181( 3) 3 110.960( 17) 2 122.519( 30) 0 5 5 C 4 1.317415( 4) 1 122.580( 18) 3 39.813( 31) 0 6 6 H 5 1.070724( 5) 4 121.964( 19) 1 -10.004( 32) 0 7 7 H 5 1.074201( 6) 4 122.138( 20) 1 170.778( 33) 0 8 8 H 4 1.075930( 7) 1 116.779( 21) 5 170.091( 34) 0 9 9 H 5 3.068611( 8) 4 109.401( 22) 1 65.613( 35) 0 10 10 C 5 2.649229( 9) 4 89.444( 23) 1 66.166( 36) 0 11 11 C 10 1.317446( 10) 5 89.439( 24) 4 -55.586( 37) 0 12 12 H 10 1.070653( 11) 5 78.596( 25) 4 67.228( 38) 0 13 13 C 11 1.503194( 12) 10 122.590( 26) 5 66.161( 39) 0 14 14 H 11 1.075970( 13) 10 119.891( 27) 5 -103.628( 40) 0 15 15 H 13 1.083477( 14) 11 111.460( 28) 10 -199.598( 41) 0 16 16 H 13 1.083870( 15) 11 110.957( 29) 10 39.820( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084032 3 1 0 1.029171 0.000000 -0.337728 4 6 0 -0.746191 1.183632 -0.549332 5 6 0 -0.579741 1.617320 -1.782130 6 1 0 0.206564 1.251800 -2.410277 7 1 0 -1.215614 2.367212 -2.214838 8 1 0 -1.549802 1.571611 0.051757 9 1 0 -1.579229 -0.510120 -3.754791 10 6 0 -1.638925 -0.634876 -2.689959 11 6 0 -0.737720 -1.316551 -2.012602 12 1 0 -2.483089 -0.181327 -2.212487 13 6 0 -0.694430 -1.331113 -0.510103 14 1 0 0.099697 -1.755813 -2.525919 15 1 0 -0.134871 -2.180980 -0.137890 16 1 0 -1.694157 -1.376868 -0.093899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084032 0.000000 3 H 1.083168 1.755162 0.000000 4 C 1.503181 2.150736 2.144218 0.000000 5 C 2.475442 3.341662 2.700115 1.317415 0.000000 6 H 2.723804 3.717508 2.557175 2.091772 1.070724 7 H 3.462213 4.238390 3.763814 2.096457 1.074201 8 H 2.207833 2.436686 3.045121 1.075930 2.075150 9 H 4.105197 5.115505 4.329006 3.719908 3.068611 10 C 3.213257 4.163189 3.613141 2.947241 2.649229 11 C 2.515573 3.444805 2.767745 2.896921 2.947147 12 H 3.330722 4.131059 3.985420 2.765143 2.653879 13 C 1.585655 2.189831 2.184577 2.515584 3.213171 14 H 3.077838 4.015540 2.955500 3.641807 3.520353 15 H 2.189493 2.503589 2.480243 3.444360 4.162754 16 H 2.185121 2.480616 3.061329 2.768072 3.613477 6 7 8 9 10 6 H 0.000000 7 H 1.817946 0.000000 8 H 3.041170 2.425308 0.000000 9 H 2.846250 3.283704 4.338695 0.000000 10 C 2.653978 3.068789 3.520445 1.073776 0.000000 11 C 2.765185 3.720133 3.641777 2.096113 1.317446 12 H 3.054048 2.846322 3.011747 1.817627 1.070653 13 C 3.330750 4.105529 3.077849 3.461921 2.475598 14 H 3.011732 4.338911 4.520731 2.425009 2.075142 15 H 4.130896 5.115444 4.014964 4.237914 3.341507 16 H 3.986007 4.329610 2.955602 3.763853 2.700579 11 12 13 14 15 11 C 0.000000 12 H 2.091650 0.000000 13 C 1.503194 2.723861 0.000000 14 H 1.075970 3.041057 2.207832 0.000000 15 H 2.150630 3.717081 1.083477 2.436898 0.000000 16 H 2.144722 2.557371 1.083870 3.045691 1.754966 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1675 H2-C1-C4=111.435 H3-C1-C4=110.96 C1-C4-C5=122.5795 C4-C5-H6=121.9636 C4-C5-H7=122.1383 H6-C5-H7=115.8938 C1-C4-H8=116.7786 C5-C4-H8=119.8973 C4-C5-H9=109.4011 H6-C5-H9= 67.9996 H7-C5-H9= 91.8465 C4-C5-C10= 89.4437 H6-C5-C10= 78.6009 H7-C5-C10=102.6367 H9-C5-C10= 19.9648 C5-C10-C11= 89.4386 C5-C10-H12= 78.5962 C11-C10-H12=121.9547 C10-C11-C13=122.5896 C10-C11-H14=119.8906 C13-C11-H14=116.7748 C11-C13-H15=111.4598 C11-C13-H16=110.957 H15-C13-H16=108.1391 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763728 1.222378 -0.213504 2 1 0 -1.238104 2.110704 0.187704 3 1 0 -0.816851 1.270022 -1.294319 4 6 0 -1.416565 -0.029550 0.302280 5 6 0 -1.290239 -1.194911 -0.299016 6 1 0 -0.848037 -1.286846 -1.269818 7 1 0 -1.634944 -2.108880 0.147915 8 1 0 -1.863260 0.024006 1.279634 9 1 0 1.635422 -2.108148 -0.147750 10 6 0 1.290601 -1.194655 0.299044 11 6 0 1.416575 -0.029224 -0.302260 12 1 0 0.848367 -1.286568 1.269754 13 6 0 0.763406 1.222637 0.213302 14 1 0 1.863273 0.024349 -1.279655 15 1 0 1.237233 2.110832 -0.187349 16 1 0 0.816600 1.270483 1.294807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886208 3.7197877 2.3496339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7304946385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.672755289 A.U. after 13 cycles Convg = 0.2001D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676283 -0.000890571 -0.001736460 2 1 0.000183110 -0.000131184 -0.000426296 3 1 0.000084720 -0.000075155 -0.000402610 4 6 0.000412944 0.002031045 0.002041380 5 6 0.005250485 0.014373737 0.006785456 6 1 0.000200592 0.000966942 0.000172449 7 1 0.001031328 0.001996980 0.001300986 8 1 0.000375688 0.000204998 0.000413800 9 1 -0.000745801 -0.002376029 -0.000896792 10 6 -0.004981487 -0.014766763 -0.005892986 11 6 0.000136189 -0.002850390 -0.000705290 12 1 -0.000414237 -0.000696664 -0.000581769 13 6 -0.000779113 0.002317393 -0.000158960 14 1 -0.000165249 -0.000545184 0.000188561 15 1 -0.000092658 0.000050952 0.000134289 16 1 0.000179770 0.000389891 -0.000235759 ------------------------------------------------------------------- Cartesian Forces: Max 0.014766763 RMS 0.003542385 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000426( 1) 3 H 1 0.000206( 2) 2 -0.000375( 16) 4 C 1 -0.000277( 3) 3 -0.000534( 17) 2 0.000255( 30) 0 5 C 4 -0.000526( 4) 1 -0.007492( 18) 3 -0.000813( 31) 0 6 H 5 -0.000284( 5) 4 0.000793( 19) 1 -0.001507( 32) 0 7 H 5 0.000260( 6) 4 -0.001361( 20) 1 0.004289( 33) 0 8 H 4 0.000024( 7) 1 -0.000427( 21) 5 0.001010( 34) 0 9 H 5 0.002467( 8) 4 -0.005266( 22) 1 -0.001700( 35) 0 10 C 5 0.018618( 9) 4 -0.000465( 23) 1 -0.006739( 36) 0 11 C 10 -0.000563( 10) 5 -0.001649( 24) 4 0.005996( 37) 0 12 H 10 -0.000228( 11) 5 0.001883( 25) 4 0.000552( 38) 0 13 C 11 -0.000307( 12) 10 -0.007026( 26) 5 -0.004763( 39) 0 14 H 11 0.000004( 13) 10 0.000619( 27) 5 -0.000911( 40) 0 15 H 13 -0.000042( 14) 11 0.000322( 28) 10 -0.000100( 41) 0 16 H 13 -0.000273( 15) 11 -0.000300( 29) 10 -0.000726( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018618392 RMS 0.003868101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 38 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38349 B2 0.01217 0.38523 B3 0.00953 -0.00088 0.47976 B4 -0.00766 0.01045 0.09791 0.51438 B5 -0.00773 0.00646 0.03119 -0.04201 0.37396 B6 0.00331 -0.00315 -0.00908 0.02098 0.00822 B7 -0.00056 0.00016 0.01116 0.00175 -0.00385 B8 -0.00192 0.00160 -0.00976 0.00840 0.01042 B9 0.00783 -0.00428 -0.02422 0.04621 -0.00983 B10 -0.00907 0.00960 0.03275 -0.08224 -0.04538 B11 0.00226 0.00042 -0.01406 0.01526 0.00978 B12 0.00414 -0.00482 -0.07590 0.03586 0.03680 B13 -0.00157 0.00008 0.00518 -0.00371 -0.00397 B14 0.00313 -0.00168 -0.00350 0.00132 -0.00048 B15 -0.00739 0.00746 0.00581 -0.00710 -0.00742 A1 0.00474 0.01961 -0.03337 -0.01563 0.01006 A2 -0.01421 0.01670 0.00933 -0.00733 0.01170 A3 -0.00098 0.00473 0.16514 0.03840 -0.09221 A4 0.00063 0.00079 -0.00527 0.04142 0.00729 A5 0.00152 0.00007 0.00889 0.03816 -0.01670 A6 -0.00156 0.00469 0.04098 -0.03839 -0.00432 A7 0.00740 0.00544 -0.12326 0.06377 0.10142 A8 -0.04226 0.02971 0.40209 -0.27212 -0.42886 A9 -0.04550 0.04346 0.22181 -0.36164 -0.34207 A10 -0.00015 0.00047 0.01382 -0.01714 -0.00339 A11 -0.01245 0.01233 0.01787 -0.13056 -0.08802 A12 -0.00020 0.00015 0.00353 -0.00448 -0.00363 A13 0.00105 -0.00167 0.01393 -0.00368 0.00409 A14 -0.00160 0.00189 0.00256 -0.00147 -0.00128 D1 0.00450 0.00305 0.02730 -0.03946 -0.01619 D2 -0.00280 -0.00170 -0.01490 -0.02348 0.00741 D3 0.00067 0.00059 -0.01264 0.02181 0.01346 D4 0.00185 -0.00042 0.00636 -0.00905 -0.00613 D5 -0.00064 0.00053 -0.00189 0.00915 0.00025 D6 0.00220 -0.00106 0.00763 -0.01416 -0.00086 D7 -0.02559 0.01870 0.18643 -0.11892 -0.17194 D8 0.00208 -0.00563 0.03981 -0.04112 0.02045 D9 -0.00108 0.00084 -0.00040 -0.00289 -0.00183 D10 -0.01785 0.01538 0.13421 -0.22801 -0.16128 D11 0.00105 -0.00173 0.00046 0.00103 0.00186 D12 -0.00129 0.00085 0.03819 0.00463 -0.01002 D13 0.00485 -0.00457 -0.01434 0.00012 0.02291 B6 B7 B8 B9 B10 B6 0.39170 B7 0.00190 0.38712 B8 -0.00349 -0.00348 0.13003 B9 0.00743 0.00466 -0.04020 0.21541 B10 0.01635 -0.00432 0.00164 0.05525 0.51543 B11 -0.00213 0.00232 0.00397 0.00040 0.01890 B12 -0.01196 0.00508 -0.01209 -0.02368 0.10469 B13 0.00084 -0.00225 -0.00463 0.00636 0.00302 B14 0.00054 0.00055 0.00126 0.00189 0.00300 B15 0.00235 -0.00077 0.00274 -0.00033 -0.00620 A1 -0.00519 0.00262 -0.00783 -0.00286 0.00599 A2 -0.00576 0.00741 -0.00488 -0.00433 0.00430 A3 0.03672 -0.03125 0.04221 0.05800 -0.13033 A4 -0.02072 0.00536 -0.00561 -0.00723 -0.00015 A5 0.00175 -0.00180 -0.00387 -0.00729 -0.00349 A6 0.00108 0.00096 0.00118 -0.00226 -0.00065 A7 -0.02652 0.01170 0.83047 -0.08001 0.07276 A8 0.13505 -0.04700 -0.63418 0.48446 -0.44837 A9 0.11528 -0.03811 0.19740 0.43214 -0.26383 A10 0.00130 0.00089 0.00192 0.03885 -0.03942 A11 0.03027 -0.00845 0.03773 0.06468 0.06926 A12 0.00122 -0.00010 -0.00014 0.00020 0.03514 A13 -0.00184 0.00039 -0.00354 -0.00744 -0.00813 A14 0.00028 -0.00070 -0.00462 -0.00581 -0.00355 D1 0.00699 -0.00148 0.00426 -0.01426 -0.00056 D2 -0.00313 0.00089 -0.00720 0.01617 0.01098 D3 0.00995 0.00083 0.00777 -0.04242 0.01257 D4 -0.00927 -0.00054 -0.00616 0.02449 -0.00035 D5 -0.00047 0.00570 0.00072 -0.00120 -0.00147 D6 0.00074 0.00382 -0.02559 0.01132 0.04835 D7 0.05385 -0.02100 0.11831 0.18824 -0.29232 D8 -0.00903 0.00315 -0.00612 -0.00726 -0.04248 D9 -0.00001 -0.00103 -0.00198 -0.00252 0.03314 D10 0.05150 -0.01761 0.10912 0.16547 -0.13784 D11 -0.00073 0.00079 0.00699 -0.00794 0.00274 D12 0.00380 -0.00068 0.00234 -0.01154 -0.03658 D13 -0.00905 0.00208 -0.00689 0.02671 0.00758 B11 B12 B13 B14 B15 B11 0.39278 B12 -0.01503 0.47057 B13 0.00237 0.01175 0.38574 B14 -0.00124 0.00269 0.00215 0.39076 B15 0.00445 0.01024 -0.00174 0.00744 0.38247 A1 -0.00425 0.00844 0.00035 0.00011 0.00255 A2 -0.00244 -0.00015 -0.00041 -0.00075 0.00487 A3 0.03027 0.02945 -0.00674 0.00054 -0.00964 A4 -0.00076 -0.00292 -0.00055 -0.00042 0.00156 A5 -0.00126 0.00095 0.00023 -0.00026 0.00030 A6 0.00060 -0.00015 -0.00041 -0.00044 0.00066 A7 -0.00170 -0.14442 0.02065 0.02258 -0.01850 A8 0.13381 0.41898 -0.05494 -0.02213 -0.01715 A9 0.13745 0.34195 -0.03819 0.00731 -0.04652 A10 -0.01275 0.01624 -0.00240 0.00061 -0.00287 A11 0.02821 0.14412 -0.03077 0.01239 -0.02296 A12 0.00552 -0.03509 0.00127 0.00107 -0.00478 A13 -0.00188 0.04291 -0.00180 0.00142 -0.01539 A14 0.00235 0.04434 0.00471 -0.01758 0.00086 D1 0.00280 0.04354 -0.00021 -0.00014 -0.00341 D2 -0.00551 0.01800 0.00208 0.00049 -0.00035 D3 0.00009 -0.01087 -0.00075 -0.00079 0.00082 D4 0.00039 0.00393 -0.00043 0.00027 0.00227 D5 0.00243 0.00008 -0.00070 0.00013 0.00053 D6 -0.04418 0.02371 0.00121 0.00172 0.00180 D7 0.11140 0.14334 -0.01659 -0.00085 -0.02622 D8 -0.02823 0.04757 -0.00472 -0.00250 0.00424 D9 0.00065 -0.00173 0.00315 0.00018 0.00004 D10 0.07072 0.23117 -0.01216 -0.00108 -0.01648 D11 -0.00251 -0.01061 -0.00523 0.00046 -0.00082 D12 0.00033 0.00759 0.00037 0.00756 0.00879 D13 -0.00701 -0.01967 -0.00042 -0.01182 -0.00608 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11475 0.28365 A3 -0.03927 -0.00578 0.51025 A4 -0.00185 -0.00041 -0.01889 0.26491 A5 -0.00526 -0.00516 0.03199 0.09188 0.26317 A6 0.00487 0.02334 0.13696 -0.02192 0.00614 A7 -0.04719 -0.03291 0.34640 -0.01703 -0.00739 A8 0.06481 0.05219 -0.65456 0.05309 0.01169 A9 0.04325 0.01092 -0.56600 0.02532 -0.01506 A10 -0.00213 -0.00262 -0.00657 -0.00397 0.00219 A11 0.01720 0.02478 -0.15255 0.00200 -0.00530 A12 0.00132 0.00169 -0.00689 -0.00061 0.00056 A13 -0.00208 -0.00314 -0.01149 0.00051 0.00058 A14 -0.00017 0.00027 0.00818 -0.00039 -0.00017 D1 -0.02264 -0.05603 -0.11636 -0.00171 0.00096 D2 0.03344 -0.03388 -0.09365 -0.00230 -0.00037 D3 0.00292 0.00291 -0.00459 -0.01307 -0.05101 D4 -0.00577 -0.00223 0.00396 0.04911 0.01827 D5 0.00517 -0.01048 -0.03370 -0.00450 0.00411 D6 0.00181 0.00010 -0.01894 0.00081 0.00489 D7 0.02024 -0.02844 -0.27491 -0.00710 0.01486 D8 0.01285 -0.04570 -0.22358 0.00492 0.00270 D9 -0.00024 -0.00056 -0.00062 -0.00015 0.00035 D10 0.02964 -0.01166 -0.46336 0.00871 -0.00578 D11 -0.00024 0.00081 0.00524 0.00086 0.00018 D12 -0.00105 0.00151 -0.02506 -0.00041 -0.00058 D13 -0.00071 -0.00596 -0.00346 0.00075 0.00172 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00409 8.87342 A8 -0.01284 -7.23768 4.62764 A9 -0.01211 1.52750 -2.98511 -0.89985 A10 -0.00111 -0.02903 0.00498 0.01594 0.19523 A11 -0.00587 0.39201 -0.98553 -0.32738 -0.00536 A12 0.00025 0.01068 -0.04926 -0.04604 -0.00652 A13 0.00085 0.00317 -0.04161 -0.07181 -0.00125 A14 -0.00060 -0.02990 -0.00528 -0.02797 -0.00222 D1 -0.00083 0.04485 -0.30270 -0.16284 -0.00228 D2 0.00137 -0.05515 0.08604 0.15191 0.00028 D3 -0.00894 0.01947 0.03661 0.00067 -0.00724 D4 -0.00439 -0.02421 0.00721 0.04242 -0.00675 D5 -0.02722 0.00727 -0.01876 -0.01070 0.00020 D6 -0.00095 -0.11031 0.06577 -0.13993 0.06592 D7 -0.00304 0.93722 -1.59125 -0.61736 -0.06284 D8 0.00481 0.13038 -0.09592 0.02922 0.04749 D9 0.00007 -0.12129 0.14268 -0.02451 -0.00494 D10 -0.00374 0.82935 -1.61352 -0.67877 -0.02497 D11 -0.00021 -0.03159 0.04346 0.00712 -0.02626 D12 0.00052 0.02102 -0.14900 -0.21811 -0.00095 D13 0.00138 -0.04237 0.27723 0.20183 0.00541 A11 A12 A13 A14 D1 A11 0.50380 A12 0.13153 0.29768 A13 -0.00572 0.00595 0.26248 A14 -0.01313 -0.02220 0.09029 0.26318 D1 -0.03751 -0.00227 -0.00053 0.00058 0.15053 D2 -0.01741 -0.00032 0.00257 -0.00217 0.11093 D3 0.00110 -0.00091 0.00206 0.00271 0.00066 D4 0.00943 -0.00024 -0.00285 -0.00259 -0.00002 D5 -0.00425 0.00015 -0.00011 -0.00073 0.01659 D6 0.03228 -0.00784 0.01190 0.00267 -0.00227 D7 -0.50156 -0.01307 -0.02201 -0.03736 -0.07475 D8 -0.19757 -0.02658 0.03035 -0.04151 0.06043 D9 -0.00168 0.01790 0.00024 0.00086 -0.00014 D10 -0.34155 -0.05091 -0.00819 -0.05144 -0.06186 D11 0.03420 0.02734 -0.00401 0.00454 0.00013 D12 -0.11587 0.00365 -0.02112 -0.05140 -0.00499 D13 0.01680 0.01052 0.05414 0.01426 0.00811 D2 D3 D4 D5 D6 D2 0.22233 D3 -0.00318 0.15146 D4 -0.00357 -0.03130 0.13589 D5 0.03731 -0.01972 -0.01526 0.09902 D6 0.00342 0.00006 -0.00205 -0.00011 0.88719 D7 0.20397 -0.08880 -0.04542 -0.00911 -0.91493 D8 0.18166 -0.00740 0.00256 -0.00231 0.25809 D9 0.00009 0.00063 -0.00328 -0.00101 0.22502 D10 0.13492 0.00133 0.01793 -0.00713 -0.01607 D11 -0.00034 -0.00026 -0.00033 -0.00170 0.00282 D12 0.00268 0.00156 -0.00003 -0.00029 -0.00674 D13 0.01076 -0.00088 -0.00174 -0.00010 0.00567 D7 D8 D9 D10 D11 D7 1.14415 D8 0.20682 0.94200 D9 -0.21858 -0.13893 0.26493 D10 -0.19492 0.46245 0.00909 0.12616 D11 0.00603 -0.00055 0.00328 -0.05307 0.09900 D12 -0.04016 0.05360 -0.00282 -0.04836 -0.01535 D13 0.15261 0.12961 0.00173 0.26210 -0.01980 D12 D13 D12 0.13812 D13 -0.03376 0.15447 ANGLE THETA= 147.27022 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04852 -0.00030 0.00000 -0.00055 -0.00055 2.04797 B2 2.04689 0.00022 0.00000 0.00037 0.00037 2.04726 B3 2.84060 -0.00007 0.00000 -0.00023 -0.00023 2.84037 B4 2.48955 0.00011 0.00000 0.00024 0.00024 2.48980 B5 2.02338 0.00014 0.00000 0.00044 0.00044 2.02382 B6 2.02995 -0.00009 0.00000 -0.00023 -0.00023 2.02971 B7 2.03321 -0.00011 0.00000 -0.00017 -0.00017 2.03304 B8 5.79883 0.00016 0.00000 0.00032 0.00032 5.79915 B9 5.00632 0.00004 0.00000 -0.00008 -0.00008 5.00624 B10 2.48961 0.00005 0.00000 0.00023 0.00023 2.48984 B11 2.02324 0.00019 0.00000 0.00026 0.00026 2.02350 B12 2.84062 -0.00007 0.00000 -0.00022 -0.00022 2.84041 B13 2.03329 -0.00014 0.00000 -0.00023 -0.00023 2.03306 B14 2.04748 0.00015 0.00000 0.00025 0.00025 2.04772 B15 2.04822 -0.00034 0.00000 -0.00062 -0.00062 2.04760 A1 1.88788 0.00000 0.00000 0.00012 0.00012 1.88800 A2 1.93662 0.00002 0.00000 0.00013 0.00013 1.93675 A3 2.13942 0.00001 0.00000 0.00003 0.00003 2.13945 A4 2.12867 -0.00004 0.00000 -0.00014 -0.00014 2.12853 A5 2.13172 -0.00002 0.00000 -0.00006 -0.00006 2.13166 A6 2.03817 0.00000 0.00000 0.00002 0.00002 2.03820 A7 1.90941 0.00025 0.00000 0.00009 0.00009 1.90950 A8 1.56109 0.00005 0.00000 0.00006 0.00006 1.56115 A9 1.56100 0.00018 0.00000 0.00008 0.00008 1.56108 A10 1.37176 0.00006 0.00000 0.00021 0.00021 1.37198 A11 2.13959 -0.00004 0.00000 -0.00004 -0.00004 2.13955 A12 2.09248 0.00000 0.00000 -0.00003 -0.00003 2.09245 A13 1.94534 0.00000 0.00000 0.00009 0.00009 1.94543 A14 1.93656 0.00003 0.00000 0.00016 0.00016 1.93672 D1 2.13836 0.00009 0.00000 0.00057 0.00057 2.13893 D2 0.69487 -0.00006 0.00000 -0.00032 -0.00032 0.69455 D3 -0.17461 -0.00005 0.00000 -0.00024 -0.00024 -0.17485 D4 2.98064 0.00003 0.00000 0.00023 0.00023 2.98087 D5 2.96864 -0.00001 0.00000 -0.00003 -0.00003 2.96861 D6 1.14517 -0.00002 0.00000 -0.00002 -0.00002 1.14515 D7 1.15482 0.00007 0.00000 0.00003 0.00003 1.15485 D8 -0.97015 0.00001 0.00000 0.00008 0.00008 -0.97007 D9 1.17335 0.00000 0.00000 0.00002 0.00002 1.17338 D10 1.15472 0.00006 0.00000 0.00006 0.00006 1.15478 D11 -1.80865 0.00002 0.00000 0.00006 0.00006 -1.80859 D12 -3.48365 0.00007 0.00000 0.00031 0.00031 -3.48334 D13 0.69498 -0.00009 0.00000 -0.00040 -0.00040 0.69458 Item Value Threshold Pt 38 Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in energy=-1.835670D-07 Optimization completed. -- Optimized point # 38 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0837 -DE/DX = -0.0004 ! ! B2 1.0834 -DE/DX = 0.0002 ! ! B3 1.5031 -DE/DX = -0.0003 ! ! B4 1.3175 -DE/DX = -0.0005 ! ! B5 1.071 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0758 -DE/DX = 0.0 ! ! B8 3.0688 -DE/DX = 0.0025 ! ! B9 2.6492 -DE/DX = 0.0186 ! ! B10 1.3176 -DE/DX = -0.0006 ! ! B11 1.0708 -DE/DX = -0.0002 ! ! B12 1.5031 -DE/DX = -0.0003 ! ! B13 1.0758 -DE/DX = 0.0 ! ! B14 1.0836 -DE/DX = 0.0 ! ! B15 1.0835 -DE/DX = -0.0003 ! ! A1 108.1743 -DE/DX = -0.0004 ! ! A2 110.9678 -DE/DX = -0.0005 ! ! A3 122.5813 -DE/DX = -0.0075 ! ! A4 121.9558 -DE/DX = 0.0008 ! ! A5 122.135 -DE/DX = -0.0014 ! ! A6 116.78 -DE/DX = -0.0004 ! ! A7 109.4064 -DE/DX = -0.0053 ! ! A8 89.4471 -DE/DX = -0.0005 ! ! A9 89.4434 -DE/DX = -0.0016 ! ! A10 78.6084 -DE/DX = 0.0019 ! ! A11 122.5873 -DE/DX = -0.007 ! ! A12 119.8887 -DE/DX = 0.0006 ! ! A13 111.4649 -DE/DX = 0.0003 ! ! A14 110.9662 -DE/DX = -0.0003 ! ! D1 122.5519 -DE/DX = 0.0003 ! ! D2 39.7947 -DE/DX = -0.0008 ! ! D3 -10.0179 -DE/DX = -0.0015 ! ! D4 170.7914 -DE/DX = 0.0043 ! ! D5 170.0886 -DE/DX = 0.001 ! ! D6 65.6124 -DE/DX = -0.0017 ! ! D7 66.1678 -DE/DX = -0.0067 ! ! D8 -55.5811 -DE/DX = 0.006 ! ! D9 67.2296 -DE/DX = 0.0006 ! ! D10 66.164 -DE/DX = -0.0048 ! ! D11 -103.6246 -DE/DX = -0.0009 ! ! D12 -199.5805 -DE/DX = -0.0001 ! ! D13 39.7967 -DE/DX = -0.0007 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.86020 NET REACTION COORDINATE UP TO THIS POINT = 3.79643 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081629( 1) 3 3 H 1 1.084945( 2) 2 108.167( 16) 4 4 C 1 1.503141( 3) 3 110.939( 17) 2 122.519( 30) 0 5 5 C 4 1.317801( 4) 1 122.671( 18) 3 39.452( 31) 0 6 6 H 5 1.072090( 5) 4 121.926( 19) 1 -9.552( 32) 0 7 7 H 5 1.073354( 6) 4 122.113( 20) 1 171.181( 33) 0 8 8 H 4 1.075054( 7) 1 116.761( 21) 5 170.479( 34) 0 9 9 H 5 3.093635( 8) 4 108.922( 22) 1 65.649( 35) 0 10 10 C 5 2.667201( 9) 4 89.134( 23) 1 66.229( 36) 0 11 11 C 10 1.317691( 10) 5 89.140( 24) 4 -55.542( 37) 0 12 12 H 10 1.072151( 11) 5 78.440( 25) 4 67.365( 38) 0 13 13 C 11 1.503220( 12) 10 122.651( 26) 5 66.236( 39) 0 14 14 H 11 1.074878( 13) 10 119.887( 27) 5 -103.962( 40) 0 15 15 H 13 1.084707( 14) 11 111.404( 28) 10 -199.922( 41) 0 16 16 H 13 1.081141( 15) 11 110.952( 29) 10 39.444( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081629 3 1 0 1.030861 0.000000 -0.338279 4 6 0 -0.745712 1.183768 -0.549581 5 6 0 -0.575148 1.623183 -1.780199 6 1 0 0.211583 1.256212 -2.409297 7 1 0 -1.206916 2.377272 -2.209511 8 1 0 -1.548322 1.571784 0.051254 9 1 0 -1.577133 -0.530359 -3.762335 10 6 0 -1.636417 -0.646540 -2.694545 11 6 0 -0.732950 -1.320641 -2.012165 12 1 0 -2.482184 -0.190014 -2.219391 13 6 0 -0.692866 -1.331138 -0.509516 14 1 0 0.104339 -1.761517 -2.522007 15 1 0 -0.132880 -2.181010 -0.134385 16 1 0 -1.691010 -1.375220 -0.096441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081629 0.000000 3 H 1.084945 1.754654 0.000000 4 C 1.503141 2.149009 2.145266 0.000000 5 C 2.476818 3.339996 2.700577 1.317801 0.000000 6 H 2.725353 3.716100 2.557030 2.092895 1.072090 7 H 3.462658 4.235524 3.763053 2.095835 1.073354 8 H 2.206906 2.435052 3.045394 1.075054 2.074591 9 H 4.113854 5.121779 4.336712 3.735142 3.093635 10 C 3.218144 4.165977 3.617233 2.957069 2.667201 11 C 2.515972 3.442799 2.767131 2.900238 2.957162 12 H 3.335122 4.134498 3.989507 2.773243 2.667838 13 C 1.584802 2.187174 2.184601 2.515781 3.218152 14 H 3.078043 4.012483 2.954666 3.645238 3.531030 15 H 2.189182 2.500630 2.480457 3.445241 4.168475 16 H 2.181753 2.477619 3.059133 2.765383 3.615329 6 7 8 9 10 6 H 0.000000 7 H 1.819018 0.000000 8 H 3.041572 2.424134 0.000000 9 H 2.867412 3.317023 4.354687 0.000000 10 C 2.667758 3.092437 3.531024 1.075727 0.000000 11 C 2.773090 3.733383 3.645360 2.097686 1.317691 12 H 3.063334 2.866595 3.021897 1.820887 1.072151 13 C 3.334903 4.111755 3.077860 3.464680 2.476554 14 H 3.021736 4.352770 4.523699 2.425182 2.074409 15 H 4.136227 5.122268 4.015146 4.239403 3.342102 16 H 3.986677 4.333659 2.954150 3.763713 2.698907 11 12 13 14 15 11 C 0.000000 12 H 2.093103 0.000000 13 C 1.503220 2.725343 0.000000 14 H 1.074878 3.041594 2.207008 0.000000 15 H 2.150901 3.718944 1.084707 2.435773 0.000000 16 H 2.142628 2.556870 1.081141 3.042347 1.754568 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1674 H2-C1-C4=111.4458 H3-C1-C4=110.939 C1-C4-C5=122.6714 C4-C5-H6=121.9257 C4-C5-H7=122.1131 H6-C5-H7=115.9575 C1-C4-H8=116.7615 C5-C4-H8=119.8806 C4-C5-H9=108.9224 H6-C5-H9= 67.8786 H7-C5-H9= 92.4161 C4-C5-C10= 89.1335 H6-C5-C10= 78.4363 H7-C5-C10=103.0936 H9-C5-C10= 19.7971 C5-C10-C11= 89.1403 C5-C10-H12= 78.44 C11-C10-H12=121.9513 C10-C11-C13=122.6509 C10-C11-H14=119.8867 C13-C11-H14=116.7764 C11-C13-H15=111.404 C11-C13-H16=110.9525 H15-C13-H16=108.2126 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763420 1.221780 0.212537 2 1 0 1.235756 2.109151 -0.186704 3 1 0 0.816424 1.268334 1.295187 4 6 0 1.417908 -0.028907 -0.304048 5 6 0 1.299654 -1.194754 0.298791 6 1 0 0.855818 -1.288270 1.270204 7 1 0 1.651467 -2.105734 -0.146667 8 1 0 1.864792 0.026378 -1.280254 9 1 0 -1.652455 -2.107357 0.147836 10 6 0 -1.299747 -1.194489 -0.298770 11 6 0 -1.417891 -0.028678 0.303921 12 1 0 -0.855978 -1.288600 -1.270223 13 6 0 -0.763114 1.221712 -0.213245 14 1 0 -1.864713 0.026835 1.279949 15 1 0 -1.236690 2.111421 0.187670 16 1 0 -0.815802 1.267860 -1.292115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911897 3.6977095 2.3418156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5452763018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.673532158 A.U. after 13 cycles Convg = 0.1842D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622913 -0.001166748 -0.003908860 2 1 0.000183672 -0.000040271 0.001268259 3 1 -0.001051720 0.000030641 0.000005858 4 6 0.001031543 0.002237252 0.001104492 5 6 0.005979612 0.012815141 0.006962988 6 1 -0.000545029 0.001324042 0.000711539 7 1 0.000622270 0.002270747 0.000946350 8 1 -0.000138937 0.000438124 0.000775165 9 1 -0.000788031 -0.002357050 0.000609808 10 6 -0.005103084 -0.013951875 -0.006321395 11 6 -0.000909914 -0.002395497 -0.000721041 12 1 0.000454247 -0.001130623 -0.001103186 13 6 0.001391801 0.002018378 -0.000488110 14 1 0.000464200 -0.000841600 -0.000184472 15 1 -0.000623364 0.000642401 -0.000132127 16 1 -0.001590179 0.000106940 0.000474732 ------------------------------------------------------------------- Cartesian Forces: Max 0.013951875 RMS 0.003455452 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.001268( 1) 3 H 1 -0.001001( 2) 2 -0.000375( 16) 4 C 1 -0.000158( 3) 3 -0.000632( 17) 2 0.000078( 30) 0 5 C 4 -0.001289( 4) 1 -0.007795( 18) 3 -0.000744( 31) 0 6 H 5 -0.001271( 5) 4 0.000903( 19) 1 -0.001482( 32) 0 7 H 5 0.000851( 6) 4 -0.001193( 20) 1 0.003981( 33) 0 8 H 4 0.000695( 7) 1 -0.000415( 21) 5 0.000972( 34) 0 9 H 5 0.001505( 8) 4 -0.012024( 22) 1 -0.001268( 35) 0 10 C 5 0.018494( 9) 4 0.006912( 23) 1 -0.006543( 36) 0 11 C 10 -0.001173( 10) 5 -0.001350( 24) 4 0.006594( 37) 0 12 H 10 -0.001329( 11) 5 0.001847( 25) 4 0.000643( 38) 0 13 C 11 -0.000187( 12) 10 -0.007323( 26) 5 -0.004358( 39) 0 14 H 11 0.000794( 13) 10 0.000603( 27) 5 -0.000860( 40) 0 15 H 13 -0.000871( 14) 11 0.000362( 28) 10 -0.000326( 41) 0 16 H 13 0.001645( 15) 11 -0.000343( 29) 10 -0.000335( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018493863 RMS 0.004369860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 39 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38349 B2 0.01217 0.38523 B3 0.00953 -0.00088 0.47976 B4 -0.00766 0.01045 0.09791 0.51438 B5 -0.00773 0.00646 0.03119 -0.04201 0.37396 B6 0.00331 -0.00315 -0.00908 0.02098 0.00822 B7 -0.00056 0.00016 0.01116 0.00175 -0.00385 B8 -0.00192 0.00160 -0.00976 0.00840 0.01042 B9 0.00783 -0.00428 -0.02422 0.04621 -0.00983 B10 -0.00907 0.00960 0.03275 -0.08224 -0.04538 B11 0.00226 0.00042 -0.01406 0.01526 0.00978 B12 0.00414 -0.00482 -0.07590 0.03586 0.03680 B13 -0.00157 0.00008 0.00518 -0.00371 -0.00397 B14 0.00313 -0.00168 -0.00350 0.00132 -0.00048 B15 -0.00739 0.00746 0.00581 -0.00710 -0.00742 A1 0.00474 0.01961 -0.03337 -0.01563 0.01006 A2 -0.01421 0.01670 0.00933 -0.00733 0.01170 A3 -0.00098 0.00473 0.16514 0.03840 -0.09221 A4 0.00063 0.00079 -0.00527 0.04142 0.00729 A5 0.00152 0.00007 0.00889 0.03816 -0.01670 A6 -0.00156 0.00469 0.04098 -0.03839 -0.00432 A7 0.00740 0.00544 -0.12326 0.06377 0.10142 A8 -0.04226 0.02971 0.40209 -0.27212 -0.42886 A9 -0.04550 0.04346 0.22181 -0.36164 -0.34207 A10 -0.00015 0.00047 0.01382 -0.01714 -0.00339 A11 -0.01245 0.01233 0.01787 -0.13056 -0.08802 A12 -0.00020 0.00015 0.00353 -0.00448 -0.00363 A13 0.00105 -0.00167 0.01393 -0.00368 0.00409 A14 -0.00160 0.00189 0.00256 -0.00147 -0.00128 D1 0.00450 0.00305 0.02730 -0.03946 -0.01619 D2 -0.00280 -0.00170 -0.01490 -0.02348 0.00741 D3 0.00067 0.00059 -0.01264 0.02181 0.01346 D4 0.00185 -0.00042 0.00636 -0.00905 -0.00613 D5 -0.00064 0.00053 -0.00189 0.00915 0.00025 D6 0.00220 -0.00106 0.00763 -0.01416 -0.00086 D7 -0.02559 0.01870 0.18643 -0.11892 -0.17194 D8 0.00208 -0.00563 0.03981 -0.04112 0.02045 D9 -0.00108 0.00084 -0.00040 -0.00289 -0.00183 D10 -0.01785 0.01538 0.13421 -0.22801 -0.16128 D11 0.00105 -0.00173 0.00046 0.00103 0.00186 D12 -0.00129 0.00085 0.03819 0.00463 -0.01002 D13 0.00485 -0.00457 -0.01434 0.00012 0.02291 B6 B7 B8 B9 B10 B6 0.39170 B7 0.00190 0.38712 B8 -0.00349 -0.00348 0.13003 B9 0.00743 0.00466 -0.04020 0.21541 B10 0.01635 -0.00432 0.00164 0.05525 0.51543 B11 -0.00213 0.00232 0.00397 0.00040 0.01890 B12 -0.01196 0.00508 -0.01209 -0.02368 0.10469 B13 0.00084 -0.00225 -0.00463 0.00636 0.00302 B14 0.00054 0.00055 0.00126 0.00189 0.00300 B15 0.00235 -0.00077 0.00274 -0.00033 -0.00620 A1 -0.00519 0.00262 -0.00783 -0.00286 0.00599 A2 -0.00576 0.00741 -0.00488 -0.00433 0.00430 A3 0.03672 -0.03125 0.04221 0.05800 -0.13033 A4 -0.02072 0.00536 -0.00561 -0.00723 -0.00015 A5 0.00175 -0.00180 -0.00387 -0.00729 -0.00349 A6 0.00108 0.00096 0.00118 -0.00226 -0.00065 A7 -0.02652 0.01170 0.83047 -0.08001 0.07276 A8 0.13505 -0.04700 -0.63418 0.48446 -0.44837 A9 0.11528 -0.03811 0.19740 0.43214 -0.26383 A10 0.00130 0.00089 0.00192 0.03885 -0.03942 A11 0.03027 -0.00845 0.03773 0.06468 0.06926 A12 0.00122 -0.00010 -0.00014 0.00020 0.03514 A13 -0.00184 0.00039 -0.00354 -0.00744 -0.00813 A14 0.00028 -0.00070 -0.00462 -0.00581 -0.00355 D1 0.00699 -0.00148 0.00426 -0.01426 -0.00056 D2 -0.00313 0.00089 -0.00720 0.01617 0.01098 D3 0.00995 0.00083 0.00777 -0.04242 0.01257 D4 -0.00927 -0.00054 -0.00616 0.02449 -0.00035 D5 -0.00047 0.00570 0.00072 -0.00120 -0.00147 D6 0.00074 0.00382 -0.02559 0.01132 0.04835 D7 0.05385 -0.02100 0.11831 0.18824 -0.29232 D8 -0.00903 0.00315 -0.00612 -0.00726 -0.04248 D9 -0.00001 -0.00103 -0.00198 -0.00252 0.03314 D10 0.05150 -0.01761 0.10912 0.16547 -0.13784 D11 -0.00073 0.00079 0.00699 -0.00794 0.00274 D12 0.00380 -0.00068 0.00234 -0.01154 -0.03658 D13 -0.00905 0.00208 -0.00689 0.02671 0.00758 B11 B12 B13 B14 B15 B11 0.39278 B12 -0.01503 0.47057 B13 0.00237 0.01175 0.38574 B14 -0.00124 0.00269 0.00215 0.39076 B15 0.00445 0.01024 -0.00174 0.00744 0.38247 A1 -0.00425 0.00844 0.00035 0.00011 0.00255 A2 -0.00244 -0.00015 -0.00041 -0.00075 0.00487 A3 0.03027 0.02945 -0.00674 0.00054 -0.00964 A4 -0.00076 -0.00292 -0.00055 -0.00042 0.00156 A5 -0.00126 0.00095 0.00023 -0.00026 0.00030 A6 0.00060 -0.00015 -0.00041 -0.00044 0.00066 A7 -0.00170 -0.14442 0.02065 0.02258 -0.01850 A8 0.13381 0.41898 -0.05494 -0.02213 -0.01715 A9 0.13745 0.34195 -0.03819 0.00731 -0.04652 A10 -0.01275 0.01624 -0.00240 0.00061 -0.00287 A11 0.02821 0.14412 -0.03077 0.01239 -0.02296 A12 0.00552 -0.03509 0.00127 0.00107 -0.00478 A13 -0.00188 0.04291 -0.00180 0.00142 -0.01539 A14 0.00235 0.04434 0.00471 -0.01758 0.00086 D1 0.00280 0.04354 -0.00021 -0.00014 -0.00341 D2 -0.00551 0.01800 0.00208 0.00049 -0.00035 D3 0.00009 -0.01087 -0.00075 -0.00079 0.00082 D4 0.00039 0.00393 -0.00043 0.00027 0.00227 D5 0.00243 0.00008 -0.00070 0.00013 0.00053 D6 -0.04418 0.02371 0.00121 0.00172 0.00180 D7 0.11140 0.14334 -0.01659 -0.00085 -0.02622 D8 -0.02823 0.04757 -0.00472 -0.00250 0.00424 D9 0.00065 -0.00173 0.00315 0.00018 0.00004 D10 0.07072 0.23117 -0.01216 -0.00108 -0.01648 D11 -0.00251 -0.01061 -0.00523 0.00046 -0.00082 D12 0.00033 0.00759 0.00037 0.00756 0.00879 D13 -0.00701 -0.01967 -0.00042 -0.01182 -0.00608 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11475 0.28365 A3 -0.03927 -0.00578 0.51025 A4 -0.00185 -0.00041 -0.01889 0.26491 A5 -0.00526 -0.00516 0.03199 0.09188 0.26317 A6 0.00487 0.02334 0.13696 -0.02192 0.00614 A7 -0.04719 -0.03291 0.34640 -0.01703 -0.00739 A8 0.06481 0.05219 -0.65456 0.05309 0.01169 A9 0.04325 0.01092 -0.56600 0.02532 -0.01506 A10 -0.00213 -0.00262 -0.00657 -0.00397 0.00219 A11 0.01720 0.02478 -0.15255 0.00200 -0.00530 A12 0.00132 0.00169 -0.00689 -0.00061 0.00056 A13 -0.00208 -0.00314 -0.01149 0.00051 0.00058 A14 -0.00017 0.00027 0.00818 -0.00039 -0.00017 D1 -0.02264 -0.05603 -0.11636 -0.00171 0.00096 D2 0.03344 -0.03388 -0.09365 -0.00230 -0.00037 D3 0.00292 0.00291 -0.00459 -0.01307 -0.05101 D4 -0.00577 -0.00223 0.00396 0.04911 0.01827 D5 0.00517 -0.01048 -0.03370 -0.00450 0.00411 D6 0.00181 0.00010 -0.01894 0.00081 0.00489 D7 0.02024 -0.02844 -0.27491 -0.00710 0.01486 D8 0.01285 -0.04570 -0.22358 0.00492 0.00270 D9 -0.00024 -0.00056 -0.00062 -0.00015 0.00035 D10 0.02964 -0.01166 -0.46336 0.00871 -0.00578 D11 -0.00024 0.00081 0.00524 0.00086 0.00018 D12 -0.00105 0.00151 -0.02506 -0.00041 -0.00058 D13 -0.00071 -0.00596 -0.00346 0.00075 0.00172 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00409 8.87342 A8 -0.01284 -7.23768 4.62764 A9 -0.01211 1.52750 -2.98511 -0.89985 A10 -0.00111 -0.02903 0.00498 0.01594 0.19523 A11 -0.00587 0.39201 -0.98553 -0.32738 -0.00536 A12 0.00025 0.01068 -0.04926 -0.04604 -0.00652 A13 0.00085 0.00317 -0.04161 -0.07181 -0.00125 A14 -0.00060 -0.02990 -0.00528 -0.02797 -0.00222 D1 -0.00083 0.04485 -0.30270 -0.16284 -0.00228 D2 0.00137 -0.05515 0.08604 0.15191 0.00028 D3 -0.00894 0.01947 0.03661 0.00067 -0.00724 D4 -0.00439 -0.02421 0.00721 0.04242 -0.00675 D5 -0.02722 0.00727 -0.01876 -0.01070 0.00020 D6 -0.00095 -0.11031 0.06577 -0.13993 0.06592 D7 -0.00304 0.93722 -1.59125 -0.61736 -0.06284 D8 0.00481 0.13038 -0.09592 0.02922 0.04749 D9 0.00007 -0.12129 0.14268 -0.02451 -0.00494 D10 -0.00374 0.82935 -1.61352 -0.67877 -0.02497 D11 -0.00021 -0.03159 0.04346 0.00712 -0.02626 D12 0.00052 0.02102 -0.14900 -0.21811 -0.00095 D13 0.00138 -0.04237 0.27723 0.20183 0.00541 A11 A12 A13 A14 D1 A11 0.50380 A12 0.13153 0.29768 A13 -0.00572 0.00595 0.26248 A14 -0.01313 -0.02220 0.09029 0.26318 D1 -0.03751 -0.00227 -0.00053 0.00058 0.15053 D2 -0.01741 -0.00032 0.00257 -0.00217 0.11093 D3 0.00110 -0.00091 0.00206 0.00271 0.00066 D4 0.00943 -0.00024 -0.00285 -0.00259 -0.00002 D5 -0.00425 0.00015 -0.00011 -0.00073 0.01659 D6 0.03228 -0.00784 0.01190 0.00267 -0.00227 D7 -0.50156 -0.01307 -0.02201 -0.03736 -0.07475 D8 -0.19757 -0.02658 0.03035 -0.04151 0.06043 D9 -0.00168 0.01790 0.00024 0.00086 -0.00014 D10 -0.34155 -0.05091 -0.00819 -0.05144 -0.06186 D11 0.03420 0.02734 -0.00401 0.00454 0.00013 D12 -0.11587 0.00365 -0.02112 -0.05140 -0.00499 D13 0.01680 0.01052 0.05414 0.01426 0.00811 D2 D3 D4 D5 D6 D2 0.22233 D3 -0.00318 0.15146 D4 -0.00357 -0.03130 0.13589 D5 0.03731 -0.01972 -0.01526 0.09902 D6 0.00342 0.00006 -0.00205 -0.00011 0.88719 D7 0.20397 -0.08880 -0.04542 -0.00911 -0.91493 D8 0.18166 -0.00740 0.00256 -0.00231 0.25809 D9 0.00009 0.00063 -0.00328 -0.00101 0.22502 D10 0.13492 0.00133 0.01793 -0.00713 -0.01607 D11 -0.00034 -0.00026 -0.00033 -0.00170 0.00282 D12 0.00268 0.00156 -0.00003 -0.00029 -0.00674 D13 0.01076 -0.00088 -0.00174 -0.00010 0.00567 D7 D8 D9 D10 D11 D7 1.14415 D8 0.20682 0.94200 D9 -0.21858 -0.13893 0.26493 D10 -0.19492 0.46245 0.00909 0.12616 D11 0.00603 -0.00055 0.00328 -0.05307 0.09900 D12 -0.04016 0.05360 -0.00282 -0.04836 -0.01535 D13 0.15261 0.12961 0.00173 0.26210 -0.01980 D12 D13 D12 0.13812 D13 -0.03376 0.15447 ANGLE THETA= 132.26033 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04398 0.00175 0.00000 0.00329 0.00329 2.04727 B2 2.05025 -0.00127 0.00000 -0.00237 -0.00237 2.04788 B3 2.84053 0.00008 0.00000 0.00022 0.00022 2.84075 B4 2.49028 -0.00033 0.00000 -0.00050 -0.00050 2.48978 B5 2.02596 -0.00101 0.00000 -0.00179 -0.00179 2.02417 B6 2.02835 0.00066 0.00000 0.00117 0.00117 2.02952 B7 2.03156 0.00070 0.00000 0.00125 0.00125 2.03281 B8 5.84612 -0.00072 0.00000 -0.00172 -0.00172 5.84440 B9 5.04028 0.00035 0.00000 0.00006 0.00006 5.04034 B10 2.49007 -0.00005 0.00000 -0.00032 -0.00032 2.48975 B11 2.02607 -0.00107 0.00000 -0.00192 -0.00192 2.02415 B12 2.84067 0.00009 0.00000 0.00014 0.00014 2.84082 B13 2.03123 0.00082 0.00000 0.00153 0.00153 2.03275 B14 2.04980 -0.00086 0.00000 -0.00161 -0.00161 2.04819 B15 2.04306 0.00196 0.00000 0.00371 0.00371 2.04677 A1 1.88788 0.00000 0.00000 -0.00011 -0.00011 1.88777 A2 1.93625 -0.00002 0.00000 -0.00007 -0.00007 1.93618 A3 2.14102 -0.00018 0.00000 -0.00016 -0.00016 2.14086 A4 2.12800 0.00014 0.00000 0.00032 0.00032 2.12832 A5 2.13128 0.00004 0.00000 0.00008 0.00008 2.13135 A6 2.03787 -0.00001 0.00000 -0.00003 -0.00003 2.03785 A7 1.90105 -0.00114 0.00000 -0.00025 -0.00025 1.90080 A8 1.55567 0.00047 0.00000 0.00009 0.00009 1.55577 A9 1.55579 -0.00013 0.00000 -0.00003 -0.00003 1.55577 A10 1.36904 0.00001 0.00000 -0.00005 -0.00005 1.36898 A11 2.14066 0.00012 0.00000 0.00018 0.00018 2.14085 A12 2.09242 0.00000 0.00000 0.00004 0.00004 2.09245 A13 1.94437 0.00008 0.00000 0.00017 0.00017 1.94454 A14 1.93649 -0.00009 0.00000 -0.00035 -0.00035 1.93614 D1 2.13836 -0.00016 0.00000 -0.00065 -0.00065 2.13771 D2 0.68857 0.00010 0.00000 0.00042 0.00042 0.68899 D3 -0.16671 -0.00003 0.00000 -0.00002 -0.00002 -0.16673 D4 2.98766 -0.00004 0.00000 -0.00040 -0.00040 2.98726 D5 2.97542 -0.00002 0.00000 -0.00011 -0.00011 2.97532 D6 1.14579 0.00005 0.00000 0.00003 0.00003 1.14582 D7 1.15591 -0.00012 0.00000 -0.00004 -0.00004 1.15588 D8 -0.96940 0.00013 0.00000 -0.00002 -0.00002 -0.96942 D9 1.17574 0.00001 0.00000 0.00003 0.00003 1.17577 D10 1.15603 -0.00015 0.00000 -0.00020 -0.00020 1.15583 D11 -1.81449 -0.00002 0.00000 0.00007 0.00007 -1.81441 D12 -3.48929 -0.00016 0.00000 -0.00043 -0.00043 -3.48972 D13 0.68842 0.00020 0.00000 0.00064 0.00064 0.68906 Item Value Threshold Pt 39 Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.003706 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in energy=-9.978997D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083370( 1) 3 3 H 1 1.083693( 2) 2 108.161( 16) 4 4 C 1 1.503258( 3) 3 110.935( 17) 2 122.482( 30) 0 5 5 C 4 1.317535( 4) 1 122.662( 18) 3 39.476( 31) 0 6 6 H 5 1.071143( 5) 4 121.944( 19) 1 -9.553( 32) 0 7 7 H 5 1.073973( 6) 4 122.117( 20) 1 171.158( 33) 0 8 8 H 4 1.075716( 7) 1 116.760( 21) 5 170.473( 34) 0 9 9 H 5 3.092722( 8) 4 108.908( 22) 1 65.651( 35) 0 10 10 C 5 2.667233( 9) 4 89.139( 23) 1 66.227( 36) 0 11 11 C 10 1.317520( 10) 5 89.139( 24) 4 -55.544( 37) 0 12 12 H 10 1.071136( 11) 5 78.437( 25) 4 67.367( 38) 0 13 13 C 11 1.503296( 12) 10 122.661( 26) 5 66.224( 39) 0 14 14 H 11 1.075687( 13) 10 119.889( 27) 5 -103.958( 40) 0 15 15 H 13 1.083857( 14) 11 111.414( 28) 10 -199.946( 41) 0 16 16 H 13 1.083102( 15) 11 110.933( 29) 10 39.480( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083370 3 1 0 1.029707 0.000000 -0.337778 4 6 0 -0.745380 1.184384 -0.549025 5 6 0 -0.574752 1.623961 -1.779292 6 1 0 0.210966 1.257337 -2.408245 7 1 0 -1.206751 2.378633 -2.208787 8 1 0 -1.548271 1.572657 0.052453 9 1 0 -1.577901 -0.528364 -3.760737 10 6 0 -1.637058 -0.645006 -2.694403 11 6 0 -0.733944 -1.319622 -2.012393 12 1 0 -2.481782 -0.188651 -2.219520 13 6 0 -0.693402 -1.330614 -0.509685 14 1 0 0.103815 -1.760953 -2.522774 15 1 0 -0.134570 -2.180404 -0.135105 16 1 0 -1.693371 -1.375042 -0.095921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083370 0.000000 3 H 1.083693 1.754981 0.000000 4 C 1.503258 2.150133 2.144370 0.000000 5 C 2.476584 3.341021 2.699908 1.317535 0.000000 6 H 2.724894 3.717093 2.556965 2.092037 1.071143 7 H 3.463074 4.237032 3.763019 2.096164 1.073973 8 H 2.207520 2.435812 3.044913 1.075716 2.075009 9 H 4.112430 5.121944 4.335370 3.733857 3.092722 10 C 3.218043 4.167440 3.616815 2.957094 2.667233 11 C 2.515910 3.444390 2.766984 2.900280 2.957086 12 H 3.334832 4.135688 3.988370 2.773242 2.667607 13 C 1.584651 2.188416 2.183848 2.515843 3.217995 14 H 3.078331 4.014475 2.955070 3.645796 3.531411 15 H 2.188727 2.501390 2.480076 3.444738 4.167770 16 H 2.183448 2.479712 3.060128 2.766704 3.616499 6 7 8 9 10 6 H 0.000000 7 H 1.818518 0.000000 8 H 3.041279 2.424756 0.000000 9 H 2.866707 3.316162 4.353801 0.000000 10 C 2.667581 3.092471 3.531448 1.074325 0.000000 11 C 2.773134 3.733525 3.645819 2.096440 1.317520 12 H 3.062252 2.866490 3.022501 1.818723 1.071136 13 C 3.334652 4.112054 3.078275 3.463421 2.476598 14 H 3.022363 4.353429 4.524835 2.424871 2.074954 15 H 4.135774 5.121967 4.014871 4.237646 3.341395 16 H 3.987827 4.334868 2.954995 3.763120 2.699673 11 12 13 14 15 11 C 0.000000 12 H 2.092112 0.000000 13 C 1.503296 2.725054 0.000000 14 H 1.075687 3.041284 2.207550 0.000000 15 H 2.150443 3.717697 1.083857 2.435924 0.000000 16 H 2.143930 2.557106 1.083102 3.044407 1.754994 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1612 H2-C1-C4=111.4213 H3-C1-C4=110.9348 C1-C4-C5=122.662 C4-C5-H6=121.9439 C4-C5-H7=122.1175 H6-C5-H7=115.9351 C1-C4-H8=116.76 C5-C4-H8=119.8905 C4-C5-H9=108.908 H6-C5-H9= 67.8851 H7-C5-H9= 92.4034 C4-C5-C10= 89.1389 H6-C5-C10= 78.4355 H7-C5-C10=103.0725 H9-C5-C10= 19.7772 C5-C10-C11= 89.1388 C5-C10-H12= 78.4369 C11-C10-H12=121.9534 C10-C11-C13=122.6615 C10-C11-H14=119.8888 C13-C11-H14=116.7617 C11-C13-H15=111.4138 C11-C13-H16=110.9326 H15-C13-H16=108.1699 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763357 1.221621 0.212851 2 1 0 1.236786 2.110215 -0.187093 3 1 0 0.816670 1.268115 1.294233 4 6 0 1.417935 -0.029086 -0.303915 5 6 0 1.299574 -1.194689 0.298794 6 1 0 0.856125 -1.288424 1.269316 7 1 0 1.651203 -2.106311 -0.146989 8 1 0 1.865036 0.026369 -1.280742 9 1 0 -1.651883 -2.106199 0.147200 10 6 0 -1.299859 -1.194406 -0.298765 11 6 0 -1.417947 -0.028751 0.303866 12 1 0 -0.856464 -1.288477 -1.269272 13 6 0 -0.763010 1.221784 -0.212968 14 1 0 -1.865022 0.026834 1.280664 15 1 0 -1.236431 2.110843 0.187271 16 1 0 -0.816324 1.268196 -1.293762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915160 3.6976136 2.3418373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5479140045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.673546262 A.U. after 9 cycles Convg = 0.5774D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246641 -0.001066598 -0.002413557 2 1 0.000180920 -0.000071010 0.000051895 3 1 -0.000229701 -0.000007770 -0.000265726 4 6 0.000616642 0.002249227 0.001695537 5 6 0.005229677 0.013492264 0.006840403 6 1 -0.000010447 0.001055495 0.000305924 7 1 0.000881056 0.001973803 0.001163279 8 1 0.000229923 0.000257097 0.000491435 9 1 -0.000707042 -0.002279166 -0.000434573 10 6 -0.004731406 -0.014228485 -0.005792607 11 6 -0.000285065 -0.002726945 -0.000833621 12 1 -0.000148978 -0.000809593 -0.000713958 13 6 -0.000181792 0.002304909 -0.000198059 14 1 0.000005744 -0.000603905 0.000081124 15 1 -0.000280396 0.000206092 0.000057012 16 1 -0.000322495 0.000254584 -0.000034508 ------------------------------------------------------------------- Cartesian Forces: Max 0.014228485 RMS 0.003412603 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000052( 1) 3 H 1 -0.000135( 2) 2 -0.000370( 16) 4 C 1 -0.000204( 3) 3 -0.000580( 17) 2 0.000138( 30) 0 5 C 4 -0.000937( 4) 1 -0.007696( 18) 3 -0.000751( 31) 0 6 H 5 -0.000549( 5) 4 0.000848( 19) 1 -0.001469( 32) 0 7 H 5 0.000403( 6) 4 -0.001265( 20) 1 0.004022( 33) 0 8 H 4 0.000196( 7) 1 -0.000408( 21) 5 0.000964( 34) 0 9 H 5 0.002094( 8) 4 -0.006948( 22) 1 -0.001617( 35) 0 10 C 5 0.018192( 9) 4 0.001683( 23) 1 -0.006351( 36) 0 11 C 10 -0.000920( 10) 5 -0.001400( 24) 4 0.006414( 37) 0 12 H 10 -0.000544( 11) 5 0.001826( 25) 4 0.000552( 38) 0 13 C 11 -0.000217( 12) 10 -0.007218( 26) 5 -0.004531( 39) 0 14 H 11 0.000214( 13) 10 0.000583( 27) 5 -0.000869( 40) 0 15 H 13 -0.000286( 14) 11 0.000336( 28) 10 -0.000237( 41) 0 16 H 13 0.000274( 15) 11 -0.000313( 29) 10 -0.000511( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018191783 RMS 0.003889097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 39 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38186 B2 0.01404 0.38339 B3 0.00926 -0.00066 0.47974 B4 -0.01641 0.01656 0.09762 0.51845 B5 -0.00761 0.00596 0.03132 -0.03668 0.37438 B6 0.00254 -0.00234 -0.00918 0.01780 0.00837 B7 -0.00082 0.00063 0.01107 -0.00191 -0.00404 B8 -0.00137 0.00087 -0.00964 0.01268 0.01051 B9 0.01699 -0.01071 -0.02390 0.04245 -0.01536 B10 -0.02007 0.01739 0.03235 -0.07854 -0.03880 B11 0.00320 -0.00070 -0.01389 0.02093 0.00976 B12 0.00381 -0.00456 -0.07592 0.03569 0.03697 B13 -0.00181 0.00059 0.00507 -0.00797 -0.00422 B14 0.00417 -0.00276 -0.00336 0.00548 -0.00069 B15 -0.00856 0.00908 0.00554 -0.01707 -0.00766 A1 0.00493 0.01948 -0.03336 -0.01562 0.00995 A2 -0.01357 0.01621 0.00936 -0.00706 0.01136 A3 -0.00371 0.00664 0.16505 0.03959 -0.09056 A4 0.00101 0.00054 -0.00526 0.04094 0.00703 A5 0.00150 0.00013 0.00887 0.03762 -0.01674 A6 -0.00122 0.00444 0.04099 -0.03839 -0.00451 A7 0.00836 0.00186 -0.12237 0.10125 0.10430 A8 -0.03133 0.02479 0.40165 -0.31272 -0.43876 A9 -0.03702 0.03737 0.22214 -0.36342 -0.34704 A10 -0.00214 0.00192 0.01373 -0.01697 -0.00224 A11 -0.02016 0.01783 0.01758 -0.12851 -0.08346 A12 -0.00051 0.00039 0.00351 -0.00458 -0.00347 A13 0.00146 -0.00196 0.01394 -0.00395 0.00383 A14 -0.00423 0.00377 0.00246 -0.00081 0.00028 D1 0.00091 0.00561 0.02717 -0.03841 -0.01405 D2 -0.00406 -0.00079 -0.01495 -0.02332 0.00814 D3 0.00238 -0.00065 -0.01257 0.02163 0.01247 D4 -0.00061 0.00133 0.00627 -0.00834 -0.00467 D5 0.00005 0.00004 -0.00186 0.00897 -0.00015 D6 0.00676 -0.00415 0.00776 -0.01751 -0.00375 D7 -0.02044 0.01488 0.18667 -0.11836 -0.17481 D8 0.00933 -0.01076 0.04007 -0.04367 0.01610 D9 0.00031 -0.00011 -0.00036 -0.00380 -0.00270 D10 -0.00703 0.00767 0.13461 -0.23109 -0.16771 D11 0.00089 -0.00161 0.00045 0.00099 0.00195 D12 -0.00453 0.00313 0.03808 0.00582 -0.00808 D13 0.01038 -0.00846 -0.01415 -0.00210 0.01957 B6 B7 B8 B9 B10 B6 0.39135 B7 0.00173 0.38718 B8 -0.00321 -0.00345 0.12988 B9 0.01077 0.00847 -0.04466 0.21884 B10 0.01231 -0.00886 0.00698 0.05198 0.51836 B11 -0.00167 0.00244 0.00367 -0.00552 0.02600 B12 -0.01209 0.00496 -0.01193 -0.02349 0.10443 B13 0.00067 -0.00215 -0.00463 0.01079 -0.00226 B14 0.00101 0.00078 0.00087 -0.00248 0.00827 B15 0.00173 -0.00079 0.00303 0.01007 -0.01864 A1 -0.00512 0.00269 -0.00792 -0.00288 0.00603 A2 -0.00552 0.00765 -0.00518 -0.00465 0.00473 A3 0.03573 -0.03239 0.04354 0.05690 -0.12927 A4 -0.02059 0.00553 -0.00580 -0.00675 -0.00067 A5 0.00173 -0.00179 -0.00387 -0.00674 -0.00414 A6 0.00120 0.00109 0.00102 -0.00228 -0.00061 A7 -0.02547 0.01042 0.83100 -0.11892 0.11899 A8 0.13837 -0.04085 -0.64046 0.52598 -0.49667 A9 0.11841 -0.03465 0.19331 0.43355 -0.26477 A10 0.00056 0.00009 0.00287 0.03877 -0.03950 A11 0.02743 -0.01160 0.04145 0.06294 0.07065 A12 0.00110 -0.00022 0.00000 0.00032 0.03497 A13 -0.00169 0.00057 -0.00374 -0.00719 -0.00840 A14 -0.00069 -0.00177 -0.00335 -0.00636 -0.00313 D1 0.00567 -0.00295 0.00600 -0.01516 0.00019 D2 -0.00359 0.00038 -0.00660 0.01607 0.01099 D3 0.01058 0.00152 0.00695 -0.04231 0.01259 D4 -0.01017 -0.00155 -0.00497 0.02388 0.00016 D5 -0.00022 0.00598 0.00039 -0.00105 -0.00159 D6 0.00238 0.00578 -0.02785 0.01456 0.04491 D7 0.05578 -0.01898 0.11587 0.18739 -0.29086 D8 -0.00637 0.00614 -0.00964 -0.00500 -0.04453 D9 0.00049 -0.00043 -0.00266 -0.00165 0.03223 D10 0.05548 -0.01317 0.10389 0.16811 -0.14003 D11 -0.00079 0.00073 0.00707 -0.00789 0.00267 D12 0.00261 -0.00202 0.00391 -0.01261 -0.03559 D13 -0.00703 0.00438 -0.00958 0.02873 0.00566 B11 B12 B13 B14 B15 B11 0.39224 B12 -0.01482 0.47055 B13 0.00248 0.01161 0.38587 B14 -0.00186 0.00285 0.00239 0.39013 B15 0.00508 0.00988 -0.00170 0.00829 0.38189 A1 -0.00437 0.00844 0.00044 0.00002 0.00275 A2 -0.00285 -0.00012 -0.00013 -0.00107 0.00556 A3 0.03203 0.02939 -0.00807 0.00184 -0.01275 A4 -0.00101 -0.00292 -0.00035 -0.00059 0.00201 A5 -0.00126 0.00093 0.00025 -0.00023 0.00032 A6 0.00039 -0.00014 -0.00025 -0.00060 0.00103 A7 -0.00187 -0.14321 0.01894 0.02104 -0.02013 A8 0.12631 0.41807 -0.04757 -0.02632 -0.00214 A9 0.13198 0.34218 -0.03418 0.00321 -0.03700 A10 -0.01147 0.01618 -0.00333 0.00158 -0.00509 A11 0.03318 0.14392 -0.03444 0.01609 -0.03164 A12 0.00571 -0.03510 0.00113 0.00123 -0.00511 A13 -0.00215 0.04292 -0.00159 0.00123 -0.01492 A14 0.00405 0.04427 0.00346 -0.01631 -0.00210 D1 0.00512 0.04345 -0.00192 0.00159 -0.00746 D2 -0.00470 0.01796 0.00149 0.00110 -0.00175 D3 -0.00101 -0.01082 0.00005 -0.00162 0.00273 D4 0.00197 0.00387 -0.00160 0.00145 -0.00050 D5 0.00199 0.00009 -0.00037 -0.00020 0.00130 D6 -0.04714 0.02376 0.00350 -0.00041 0.00709 D7 0.10810 0.14353 -0.01425 -0.00338 -0.02056 D8 -0.03292 0.04774 -0.00123 -0.00597 0.01245 D9 -0.00025 -0.00172 0.00384 -0.00048 0.00164 D10 0.06373 0.23144 -0.00700 -0.00629 -0.00428 D11 -0.00240 -0.01062 -0.00531 0.00054 -0.00100 D12 0.00242 0.00752 -0.00118 0.00911 0.00513 D13 -0.01058 -0.01955 0.00226 -0.01445 0.00019 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11474 0.28359 A3 -0.03926 -0.00569 0.51059 A4 -0.00185 -0.00040 -0.01903 0.26495 A5 -0.00525 -0.00512 0.03182 0.09190 0.26317 A6 0.00486 0.02332 0.13696 -0.02191 0.00616 A7 -0.04793 -0.03530 0.35803 -0.01883 -0.00765 A8 0.06549 0.05406 -0.66706 0.05543 0.01265 A9 0.04321 0.01051 -0.56649 0.02567 -0.01456 A10 -0.00211 -0.00251 -0.00653 -0.00404 0.00208 A11 0.01723 0.02512 -0.15197 0.00165 -0.00576 A12 0.00132 0.00171 -0.00693 -0.00062 0.00054 A13 -0.00208 -0.00315 -0.01157 0.00054 0.00060 A14 -0.00016 0.00039 0.00836 -0.00050 -0.00033 D1 -0.02262 -0.05588 -0.11606 -0.00188 0.00075 D2 0.03345 -0.03382 -0.09361 -0.00235 -0.00045 D3 0.00291 0.00282 -0.00463 -0.01301 -0.05091 D4 -0.00576 -0.00213 0.00416 0.04899 0.01812 D5 0.00516 -0.01051 -0.03375 -0.00447 0.00415 D6 0.00183 0.00003 -0.01994 0.00112 0.00518 D7 0.02018 -0.02879 -0.27469 -0.00697 0.01515 D8 0.01283 -0.04598 -0.22431 0.00528 0.00313 D9 -0.00024 -0.00059 -0.00089 -0.00007 0.00044 D10 0.02959 -0.01212 -0.46423 0.00920 -0.00514 D11 -0.00023 0.00082 0.00523 0.00086 0.00017 D12 -0.00105 0.00163 -0.02471 -0.00057 -0.00078 D13 -0.00072 -0.00616 -0.00410 0.00103 0.00205 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00276 8.89327 A8 -0.01160 -7.30695 4.74740 A9 -0.01218 1.49251 -2.94994 -0.90013 A10 -0.00108 -0.02097 -0.00280 0.01623 0.19511 A11 -0.00582 0.42405 -1.01832 -0.32754 -0.00553 A12 0.00026 0.01184 -0.05022 -0.04588 -0.00656 A13 0.00085 0.00136 -0.03956 -0.07165 -0.00127 A14 -0.00058 -0.01897 -0.01641 -0.02798 -0.00228 D1 -0.00081 0.05985 -0.31816 -0.16299 -0.00234 D2 0.00138 -0.05004 0.08104 0.15205 0.00021 D3 -0.00896 0.01251 0.04338 0.00045 -0.00715 D4 -0.00438 -0.01395 -0.00336 0.04232 -0.00680 D5 -0.02722 0.00440 -0.01583 -0.01069 0.00022 D6 -0.00091 -0.13064 0.08933 -0.13786 0.06557 D7 -0.00314 0.91703 -1.57310 -0.61905 -0.06231 D8 0.00478 0.09982 -0.06387 0.02993 0.04753 D9 0.00008 -0.12741 0.14963 -0.02399 -0.00503 D10 -0.00380 0.78420 -1.56706 -0.67837 -0.02477 D11 -0.00020 -0.03095 0.04291 0.00719 -0.02628 D12 0.00053 0.03468 -0.16340 -0.21848 -0.00095 D13 0.00137 -0.06583 0.30221 0.20264 0.00537 A11 A12 A13 A14 D1 A11 0.50432 A12 0.13140 0.29767 A13 -0.00588 0.00595 0.26249 A14 -0.01299 -0.02225 0.09023 0.26322 D1 -0.03719 -0.00233 -0.00061 0.00067 0.15071 D2 -0.01748 -0.00035 0.00255 -0.00220 0.11091 D3 0.00121 -0.00087 0.00208 0.00275 0.00070 D4 0.00964 -0.00028 -0.00291 -0.00253 0.00010 D5 -0.00429 0.00016 -0.00010 -0.00074 0.01657 D6 0.03016 -0.00783 0.01210 0.00197 -0.00331 D7 -0.50025 -0.01293 -0.02200 -0.03690 -0.07418 D8 -0.19857 -0.02647 0.03053 -0.04182 0.05990 D9 -0.00223 0.01790 0.00029 0.00068 -0.00042 D10 -0.34244 -0.05073 -0.00796 -0.05169 -0.06237 D11 0.03414 0.02733 -0.00401 0.00452 0.00011 D12 -0.11537 0.00360 -0.02120 -0.05124 -0.00472 D13 0.01580 0.01059 0.05429 0.01394 0.00759 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00313 0.15139 D4 -0.00358 -0.03128 0.13598 D5 0.03732 -0.01974 -0.01528 0.09902 D6 0.00317 0.00038 -0.00275 0.00008 0.88961 D7 0.20428 -0.08923 -0.04503 -0.00923 -0.91458 D8 0.18165 -0.00740 0.00220 -0.00223 0.26042 D9 0.00003 0.00071 -0.00346 -0.00096 0.22570 D10 0.13499 0.00121 0.01758 -0.00706 -0.01298 D11 -0.00035 -0.00025 -0.00035 -0.00170 0.00282 D12 0.00270 0.00155 0.00014 -0.00034 -0.00781 D13 0.01070 -0.00083 -0.00210 -0.00002 0.00760 D7 D8 D9 D10 D11 D7 1.14225 D8 0.20592 0.94343 D9 -0.21853 -0.13831 0.26512 D10 -0.19665 0.46401 0.00989 0.12765 D11 0.00610 -0.00050 0.00328 -0.05299 0.09900 D12 -0.03978 0.05291 -0.00310 -0.04913 -0.01537 D13 0.15207 0.13094 0.00225 0.26363 -0.01977 D12 D13 D12 0.13845 D13 -0.03439 0.15566 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.82032 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04727 0.00001 -0.00003 0.00006 0.00003 2.04730 B2 2.04788 -0.00001 0.00002 -0.00007 -0.00005 2.04784 B3 2.84075 -0.00001 0.00000 -0.00006 -0.00006 2.84069 B4 2.48978 0.00005 0.00000 0.00011 0.00012 2.48990 B5 2.02417 0.00000 0.00001 0.00005 0.00006 2.02423 B6 2.02952 0.00000 -0.00001 0.00000 -0.00001 2.02950 B7 2.03281 -0.00001 -0.00001 0.00001 0.00000 2.03281 B8 5.84440 0.00001 0.00000 0.00002 0.00003 5.84443 B9 5.04034 -0.00001 -0.00001 -0.00006 -0.00007 5.04027 B10 2.48975 0.00006 0.00000 0.00014 0.00014 2.48989 B11 2.02415 -0.00001 0.00001 -0.00006 -0.00005 2.02410 B12 2.84082 -0.00001 0.00000 -0.00007 -0.00007 2.84075 B13 2.03275 -0.00001 -0.00001 0.00001 0.00000 2.03275 B14 2.04819 -0.00001 0.00001 -0.00005 -0.00004 2.04816 B15 2.04677 0.00000 -0.00003 0.00005 0.00002 2.04679 A1 1.88777 0.00000 0.00000 0.00001 0.00001 1.88778 A2 1.93618 0.00000 0.00000 0.00002 0.00002 1.93620 A3 2.14086 0.00000 0.00000 0.00000 0.00000 2.14086 A4 2.12832 -0.00001 0.00000 -0.00004 -0.00004 2.12828 A5 2.13135 -0.00001 0.00000 -0.00003 -0.00003 2.13132 A6 2.03785 0.00000 0.00000 0.00002 0.00002 2.03786 A7 1.90080 0.00000 0.00000 0.00001 0.00001 1.90082 A8 1.55577 -0.00001 0.00000 0.00003 0.00003 1.55579 A9 1.55577 0.00000 0.00000 0.00001 0.00001 1.55577 A10 1.36898 0.00002 0.00000 0.00009 0.00009 1.36907 A11 2.14085 0.00001 0.00000 0.00001 0.00001 2.14085 A12 2.09245 0.00000 0.00000 -0.00002 -0.00002 2.09243 A13 1.94454 0.00000 0.00000 0.00002 0.00002 1.94456 A14 1.93614 0.00002 0.00000 0.00007 0.00007 1.93621 D1 2.13771 0.00003 0.00001 0.00013 0.00014 2.13784 D2 0.68899 0.00001 0.00000 0.00000 0.00000 0.68899 D3 -0.16673 -0.00003 0.00000 -0.00014 -0.00015 -0.16688 D4 2.98726 0.00003 0.00000 0.00014 0.00014 2.98740 D5 2.97532 -0.00001 0.00000 -0.00007 -0.00007 2.97525 D6 1.14582 -0.00003 0.00000 -0.00006 -0.00006 1.14576 D7 1.15588 -0.00001 0.00000 -0.00002 -0.00002 1.15585 D8 -0.96942 0.00000 0.00000 0.00004 0.00004 -0.96939 D9 1.17577 -0.00002 0.00000 -0.00002 -0.00002 1.17575 D10 1.15583 -0.00002 0.00000 0.00000 0.00000 1.15583 D11 -1.81441 0.00000 0.00000 0.00000 0.00000 -1.81441 D12 -3.48972 0.00003 0.00000 0.00011 0.00011 -3.48961 D13 0.68906 -0.00005 0.00000 -0.00016 -0.00016 0.68890 Item Value Threshold Pt 39 Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in energy=-5.890587D-10 Optimization completed. -- Optimized point # 39 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0834 -DE/DX = 0.0001 ! ! B2 1.0837 -DE/DX = -0.0001 ! ! B3 1.5032 -DE/DX = -0.0002 ! ! B4 1.3176 -DE/DX = -0.0009 ! ! B5 1.0712 -DE/DX = -0.0005 ! ! B6 1.074 -DE/DX = 0.0004 ! ! B7 1.0757 -DE/DX = 0.0002 ! ! B8 3.0927 -DE/DX = 0.0021 ! ! B9 2.6672 -DE/DX = 0.0182 ! ! B10 1.3176 -DE/DX = -0.0009 ! ! B11 1.0711 -DE/DX = -0.0005 ! ! B12 1.5033 -DE/DX = -0.0002 ! ! B13 1.0757 -DE/DX = 0.0002 ! ! B14 1.0838 -DE/DX = -0.0003 ! ! B15 1.0831 -DE/DX = 0.0003 ! ! A1 108.162 -DE/DX = -0.0004 ! ! A2 110.9358 -DE/DX = -0.0006 ! ! A3 122.662 -DE/DX = -0.0077 ! ! A4 121.9415 -DE/DX = 0.0008 ! ! A5 122.1158 -DE/DX = -0.0013 ! ! A6 116.7609 -DE/DX = -0.0004 ! ! A7 108.9088 -DE/DX = -0.0069 ! ! A8 89.1404 -DE/DX = 0.0017 ! ! A9 89.1393 -DE/DX = -0.0014 ! ! A10 78.4419 -DE/DX = 0.0018 ! ! A11 122.6619 -DE/DX = -0.0072 ! ! A12 119.8875 -DE/DX = 0.0006 ! ! A13 111.4149 -DE/DX = 0.0003 ! ! A14 110.9366 -DE/DX = -0.0003 ! ! D1 122.4895 -DE/DX = 0.0001 ! ! D2 39.476 -DE/DX = -0.0008 ! ! D3 -9.5615 -DE/DX = -0.0015 ! ! D4 171.1656 -DE/DX = 0.004 ! ! D5 170.4692 -DE/DX = 0.001 ! ! D6 65.6474 -DE/DX = -0.0016 ! ! D7 66.2255 -DE/DX = -0.0064 ! ! D8 -55.5417 -DE/DX = 0.0064 ! ! D9 67.3655 -DE/DX = 0.0006 ! ! D10 66.2244 -DE/DX = -0.0045 ! ! D11 -103.9581 -DE/DX = -0.0009 ! ! D12 -199.9399 -DE/DX = -0.0002 ! ! D13 39.4713 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.68462 NET REACTION COORDINATE UP TO THIS POINT = 3.89626 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085119( 1) 3 3 H 1 1.082437( 2) 2 108.135( 16) 4 4 C 1 1.503581( 3) 3 110.893( 17) 2 122.367( 30) 0 5 5 C 4 1.317400( 4) 1 122.730( 18) 3 39.205( 31) 0 6 6 H 5 1.070227( 5) 4 121.948( 19) 1 -9.112( 32) 0 7 7 H 5 1.074604( 6) 4 122.101( 20) 1 171.519( 33) 0 8 8 H 4 1.076305( 7) 1 116.742( 21) 5 170.835( 34) 0 9 9 H 5 3.115626( 8) 4 108.394( 22) 1 65.677( 35) 0 10 10 C 5 2.685212( 9) 4 88.839( 23) 1 66.276( 36) 0 11 11 C 10 1.317512( 10) 5 88.829( 24) 4 -55.505( 37) 0 12 12 H 10 1.070191( 11) 5 78.270( 25) 4 67.495( 38) 0 13 13 C 11 1.503560( 12) 10 122.749( 26) 5 66.270( 39) 0 14 14 H 11 1.076397( 13) 10 119.886( 27) 5 -104.289( 40) 0 15 15 H 13 1.083003( 14) 11 111.368( 28) 10 -200.329( 41) 0 16 16 H 13 1.084971( 15) 11 110.887( 29) 10 39.187( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085119 3 1 0 1.028665 0.000000 -0.336923 4 6 0 -0.743653 1.186476 -0.547731 5 6 0 -0.568708 1.632213 -1.775026 6 1 0 0.214806 1.264763 -2.404687 7 1 0 -1.196728 2.392941 -2.201240 8 1 0 -1.545987 1.575596 0.054996 9 1 0 -1.577821 -0.543069 -3.764238 10 6 0 -1.636394 -0.652032 -2.698406 11 6 0 -0.731884 -1.320533 -2.012253 12 1 0 -2.479900 -0.192884 -2.226189 13 6 0 -0.693260 -1.328543 -0.509210 14 1 0 0.106540 -1.764809 -2.520479 15 1 0 -0.136928 -2.178294 -0.133296 16 1 0 -1.695834 -1.371747 -0.096729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085119 0.000000 3 H 1.082437 1.755094 0.000000 4 C 1.503581 2.151034 2.143193 0.000000 5 C 2.477553 3.341853 2.698863 1.317400 0.000000 6 H 2.725488 3.718133 2.556881 2.091186 1.070227 7 H 3.464647 4.237744 3.762209 2.096408 1.074604 8 H 2.208077 2.435925 3.043836 1.076305 2.075395 9 H 4.117515 5.128422 4.339952 3.746075 3.115626 10 C 3.222472 4.173487 3.619985 2.966902 2.685212 11 C 2.515676 3.445748 2.765877 2.903457 2.966751 12 H 3.338117 4.141481 3.989556 2.781080 2.680892 13 C 1.582697 2.188041 2.181682 2.515819 3.222403 14 H 3.078753 4.015749 2.955128 3.650295 3.542799 15 H 2.186660 2.499650 2.478919 3.444061 4.171532 16 H 2.183323 2.480788 3.059784 2.766687 3.620894 6 7 8 9 10 6 H 0.000000 7 H 1.818407 0.000000 8 H 3.040896 2.425002 0.000000 9 H 2.886200 3.347887 4.367643 0.000000 10 C 2.680918 3.116463 3.542842 1.072987 0.000000 11 C 2.781004 3.747223 3.650185 2.095116 1.317512 12 H 3.068882 2.886805 3.033730 1.817132 1.070191 13 C 3.338061 4.118966 3.078879 3.463325 2.477851 14 H 3.033717 4.368902 4.530147 2.424182 2.075512 15 H 4.139756 5.127939 4.014050 4.234840 3.340309 16 H 3.991040 4.341767 2.955047 3.761815 2.700045 11 12 13 14 15 11 C 0.000000 12 H 2.091152 0.000000 13 C 1.503560 2.725769 0.000000 14 H 1.076397 3.040926 2.207988 0.000000 15 H 2.149467 3.716392 1.083003 2.434931 0.000000 16 H 2.145007 2.557161 1.084971 3.045918 1.755576 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1354 H2-C1-C4=111.3635 H3-C1-C4=110.8934 C1-C4-C5=122.7298 C4-C5-H6=121.9484 C4-C5-H7=122.1006 H6-C5-H7=115.9482 C1-C4-H8=116.7424 C5-C4-H8=119.8919 C4-C5-H9=108.3944 H6-C5-H9= 67.7759 H7-C5-H9= 92.9658 C4-C5-C10= 88.8386 H6-C5-C10= 78.2705 H7-C5-C10=103.4998 H9-C5-C10= 19.5646 C5-C10-C11= 88.8291 C5-C10-H12= 78.2695 C11-C10-H12=121.938 C10-C11-C13=122.7486 C10-C11-H14=119.8861 C13-C11-H14=116.7299 C11-C13-H15=111.3682 C11-C13-H16=110.8867 H15-C13-H16=108.1483 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762435 1.220669 -0.212588 2 1 0 -1.236418 2.111208 0.187116 3 1 0 -0.816725 1.266030 -1.292711 4 6 0 -1.419247 -0.028779 0.305324 5 6 0 -1.308771 -1.194364 -0.298620 6 1 0 -0.864567 -1.290280 -1.267572 7 1 0 -1.667509 -2.104355 0.146348 8 1 0 -1.867026 0.028785 1.282368 9 1 0 1.667605 -2.102639 -0.145820 10 6 0 1.309186 -1.194162 0.298595 11 6 0 1.419259 -0.028422 -0.305368 12 1 0 0.864993 -1.290068 1.267513 13 6 0 0.762194 1.221015 0.212190 14 1 0 1.867118 0.029233 -1.282471 15 1 0 1.235104 2.109858 -0.186822 16 1 0 0.816302 1.266483 1.294856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948209 3.6761854 2.3343323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3801749443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.674300494 A.U. after 13 cycles Convg = 0.1817D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000936082 -0.000823753 -0.000926103 2 1 0.000179925 -0.000037813 -0.001123161 3 1 0.000637113 -0.000008499 -0.000529979 4 6 0.000317346 0.002490891 0.001997536 5 6 0.004182998 0.013543896 0.006893504 6 1 0.000534393 0.000770512 -0.000135639 7 1 0.001080181 0.001528378 0.001317520 8 1 0.000539007 0.000092380 0.000233799 9 1 -0.000594388 -0.002065234 -0.001382612 10 6 -0.003794930 -0.014205856 -0.004853432 11 6 -0.000065751 -0.002970842 -0.001181681 12 1 -0.000753841 -0.000465685 -0.000348537 13 6 -0.001803571 0.002536832 -0.000004345 14 1 -0.000380286 -0.000371941 0.000302627 15 1 0.000008348 -0.000295822 0.000269837 16 1 0.000849536 0.000282558 -0.000529332 ------------------------------------------------------------------- Cartesian Forces: Max 0.014205856 RMS 0.003349027 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001123( 1) 3 H 1 0.000770( 2) 2 -0.000369( 16) 4 C 1 -0.000312( 3) 3 -0.000538( 17) 2 0.000074( 30) 0 5 C 4 -0.001002( 4) 1 -0.007608( 18) 3 -0.000754( 31) 0 6 H 5 0.000206( 5) 4 0.000831( 19) 1 -0.001421( 32) 0 7 H 5 -0.000072( 6) 4 -0.001267( 20) 1 0.003786( 33) 0 8 H 4 -0.000237( 7) 1 -0.000392( 21) 5 0.000927( 34) 0 9 H 5 0.002517( 8) 4 -0.001762( 22) 1 -0.001805( 35) 0 10 C 5 0.017722( 9) 4 -0.001898( 23) 1 -0.005217( 36) 0 11 C 10 -0.001135( 10) 5 0.000067( 24) 4 0.006622( 37) 0 12 H 10 0.000241( 11) 5 0.001786( 25) 4 0.000520( 38) 0 13 C 11 -0.000301( 12) 10 -0.007159( 26) 5 -0.003835( 39) 0 14 H 11 -0.000286( 13) 10 0.000534( 27) 5 -0.000835( 40) 0 15 H 13 0.000330( 14) 11 0.000332( 28) 10 -0.000302( 41) 0 16 H 13 -0.000998( 15) 11 -0.000336( 29) 10 -0.000469( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017721507 RMS 0.003640334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38186 B2 0.01404 0.38339 B3 0.00926 -0.00066 0.47974 B4 -0.01641 0.01656 0.09762 0.51845 B5 -0.00761 0.00596 0.03132 -0.03668 0.37438 B6 0.00254 -0.00234 -0.00918 0.01780 0.00837 B7 -0.00082 0.00063 0.01107 -0.00191 -0.00404 B8 -0.00137 0.00087 -0.00964 0.01268 0.01051 B9 0.01699 -0.01071 -0.02390 0.04245 -0.01536 B10 -0.02007 0.01739 0.03235 -0.07854 -0.03880 B11 0.00320 -0.00070 -0.01389 0.02093 0.00976 B12 0.00381 -0.00456 -0.07592 0.03569 0.03697 B13 -0.00181 0.00059 0.00507 -0.00797 -0.00422 B14 0.00417 -0.00276 -0.00336 0.00548 -0.00069 B15 -0.00856 0.00908 0.00554 -0.01707 -0.00766 A1 0.00493 0.01948 -0.03336 -0.01562 0.00995 A2 -0.01357 0.01621 0.00936 -0.00706 0.01136 A3 -0.00371 0.00664 0.16505 0.03959 -0.09056 A4 0.00101 0.00054 -0.00526 0.04094 0.00703 A5 0.00150 0.00013 0.00887 0.03762 -0.01674 A6 -0.00122 0.00444 0.04099 -0.03839 -0.00451 A7 0.00836 0.00186 -0.12237 0.10125 0.10430 A8 -0.03133 0.02479 0.40165 -0.31272 -0.43876 A9 -0.03702 0.03737 0.22214 -0.36342 -0.34704 A10 -0.00214 0.00192 0.01373 -0.01697 -0.00224 A11 -0.02016 0.01783 0.01758 -0.12851 -0.08346 A12 -0.00051 0.00039 0.00351 -0.00458 -0.00347 A13 0.00146 -0.00196 0.01394 -0.00395 0.00383 A14 -0.00423 0.00377 0.00246 -0.00081 0.00028 D1 0.00091 0.00561 0.02717 -0.03841 -0.01405 D2 -0.00406 -0.00079 -0.01495 -0.02332 0.00814 D3 0.00238 -0.00065 -0.01257 0.02163 0.01247 D4 -0.00061 0.00133 0.00627 -0.00834 -0.00467 D5 0.00005 0.00004 -0.00186 0.00897 -0.00015 D6 0.00676 -0.00415 0.00776 -0.01751 -0.00375 D7 -0.02044 0.01488 0.18667 -0.11836 -0.17481 D8 0.00933 -0.01076 0.04007 -0.04367 0.01610 D9 0.00031 -0.00011 -0.00036 -0.00380 -0.00270 D10 -0.00703 0.00767 0.13461 -0.23109 -0.16771 D11 0.00089 -0.00161 0.00045 0.00099 0.00195 D12 -0.00453 0.00313 0.03808 0.00582 -0.00808 D13 0.01038 -0.00846 -0.01415 -0.00210 0.01957 B6 B7 B8 B9 B10 B6 0.39135 B7 0.00173 0.38718 B8 -0.00321 -0.00345 0.12988 B9 0.01077 0.00847 -0.04466 0.21884 B10 0.01231 -0.00886 0.00698 0.05198 0.51836 B11 -0.00167 0.00244 0.00367 -0.00552 0.02600 B12 -0.01209 0.00496 -0.01193 -0.02349 0.10443 B13 0.00067 -0.00215 -0.00463 0.01079 -0.00226 B14 0.00101 0.00078 0.00087 -0.00248 0.00827 B15 0.00173 -0.00079 0.00303 0.01007 -0.01864 A1 -0.00512 0.00269 -0.00792 -0.00288 0.00603 A2 -0.00552 0.00765 -0.00518 -0.00465 0.00473 A3 0.03573 -0.03239 0.04354 0.05690 -0.12927 A4 -0.02059 0.00553 -0.00580 -0.00675 -0.00067 A5 0.00173 -0.00179 -0.00387 -0.00674 -0.00414 A6 0.00120 0.00109 0.00102 -0.00228 -0.00061 A7 -0.02547 0.01042 0.83100 -0.11892 0.11899 A8 0.13837 -0.04085 -0.64046 0.52598 -0.49667 A9 0.11841 -0.03465 0.19331 0.43355 -0.26477 A10 0.00056 0.00009 0.00287 0.03877 -0.03950 A11 0.02743 -0.01160 0.04145 0.06294 0.07065 A12 0.00110 -0.00022 0.00000 0.00032 0.03497 A13 -0.00169 0.00057 -0.00374 -0.00719 -0.00840 A14 -0.00069 -0.00177 -0.00335 -0.00636 -0.00313 D1 0.00567 -0.00295 0.00600 -0.01516 0.00019 D2 -0.00359 0.00038 -0.00660 0.01607 0.01099 D3 0.01058 0.00152 0.00695 -0.04231 0.01259 D4 -0.01017 -0.00155 -0.00497 0.02388 0.00016 D5 -0.00022 0.00598 0.00039 -0.00105 -0.00159 D6 0.00238 0.00578 -0.02785 0.01456 0.04491 D7 0.05578 -0.01898 0.11587 0.18739 -0.29086 D8 -0.00637 0.00614 -0.00964 -0.00500 -0.04453 D9 0.00049 -0.00043 -0.00266 -0.00165 0.03223 D10 0.05548 -0.01317 0.10389 0.16811 -0.14003 D11 -0.00079 0.00073 0.00707 -0.00789 0.00267 D12 0.00261 -0.00202 0.00391 -0.01261 -0.03559 D13 -0.00703 0.00438 -0.00958 0.02873 0.00566 B11 B12 B13 B14 B15 B11 0.39224 B12 -0.01482 0.47055 B13 0.00248 0.01161 0.38587 B14 -0.00186 0.00285 0.00239 0.39013 B15 0.00508 0.00988 -0.00170 0.00829 0.38189 A1 -0.00437 0.00844 0.00044 0.00002 0.00275 A2 -0.00285 -0.00012 -0.00013 -0.00107 0.00556 A3 0.03203 0.02939 -0.00807 0.00184 -0.01275 A4 -0.00101 -0.00292 -0.00035 -0.00059 0.00201 A5 -0.00126 0.00093 0.00025 -0.00023 0.00032 A6 0.00039 -0.00014 -0.00025 -0.00060 0.00103 A7 -0.00187 -0.14321 0.01894 0.02104 -0.02013 A8 0.12631 0.41807 -0.04757 -0.02632 -0.00214 A9 0.13198 0.34218 -0.03418 0.00321 -0.03700 A10 -0.01147 0.01618 -0.00333 0.00158 -0.00509 A11 0.03318 0.14392 -0.03444 0.01609 -0.03164 A12 0.00571 -0.03510 0.00113 0.00123 -0.00511 A13 -0.00215 0.04292 -0.00159 0.00123 -0.01492 A14 0.00405 0.04427 0.00346 -0.01631 -0.00210 D1 0.00512 0.04345 -0.00192 0.00159 -0.00746 D2 -0.00470 0.01796 0.00149 0.00110 -0.00175 D3 -0.00101 -0.01082 0.00005 -0.00162 0.00273 D4 0.00197 0.00387 -0.00160 0.00145 -0.00050 D5 0.00199 0.00009 -0.00037 -0.00020 0.00130 D6 -0.04714 0.02376 0.00350 -0.00041 0.00709 D7 0.10810 0.14353 -0.01425 -0.00338 -0.02056 D8 -0.03292 0.04774 -0.00123 -0.00597 0.01245 D9 -0.00025 -0.00172 0.00384 -0.00048 0.00164 D10 0.06373 0.23144 -0.00700 -0.00629 -0.00428 D11 -0.00240 -0.01062 -0.00531 0.00054 -0.00100 D12 0.00242 0.00752 -0.00118 0.00911 0.00513 D13 -0.01058 -0.01955 0.00226 -0.01445 0.00019 A1 A2 A3 A4 A5 A1 0.25649 A2 0.11474 0.28359 A3 -0.03926 -0.00569 0.51059 A4 -0.00185 -0.00040 -0.01903 0.26495 A5 -0.00525 -0.00512 0.03182 0.09190 0.26317 A6 0.00486 0.02332 0.13696 -0.02191 0.00616 A7 -0.04793 -0.03530 0.35803 -0.01883 -0.00765 A8 0.06549 0.05406 -0.66706 0.05543 0.01265 A9 0.04321 0.01051 -0.56649 0.02567 -0.01456 A10 -0.00211 -0.00251 -0.00653 -0.00404 0.00208 A11 0.01723 0.02512 -0.15197 0.00165 -0.00576 A12 0.00132 0.00171 -0.00693 -0.00062 0.00054 A13 -0.00208 -0.00315 -0.01157 0.00054 0.00060 A14 -0.00016 0.00039 0.00836 -0.00050 -0.00033 D1 -0.02262 -0.05588 -0.11606 -0.00188 0.00075 D2 0.03345 -0.03382 -0.09361 -0.00235 -0.00045 D3 0.00291 0.00282 -0.00463 -0.01301 -0.05091 D4 -0.00576 -0.00213 0.00416 0.04899 0.01812 D5 0.00516 -0.01051 -0.03375 -0.00447 0.00415 D6 0.00183 0.00003 -0.01994 0.00112 0.00518 D7 0.02018 -0.02879 -0.27469 -0.00697 0.01515 D8 0.01283 -0.04598 -0.22431 0.00528 0.00313 D9 -0.00024 -0.00059 -0.00089 -0.00007 0.00044 D10 0.02959 -0.01212 -0.46423 0.00920 -0.00514 D11 -0.00023 0.00082 0.00523 0.00086 0.00017 D12 -0.00105 0.00163 -0.02471 -0.00057 -0.00078 D13 -0.00072 -0.00616 -0.00410 0.00103 0.00205 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00276 8.89327 A8 -0.01160 -7.30695 4.74740 A9 -0.01218 1.49251 -2.94994 -0.90013 A10 -0.00108 -0.02097 -0.00280 0.01623 0.19511 A11 -0.00582 0.42405 -1.01832 -0.32754 -0.00553 A12 0.00026 0.01184 -0.05022 -0.04588 -0.00656 A13 0.00085 0.00136 -0.03956 -0.07165 -0.00127 A14 -0.00058 -0.01897 -0.01641 -0.02798 -0.00228 D1 -0.00081 0.05985 -0.31816 -0.16299 -0.00234 D2 0.00138 -0.05004 0.08104 0.15205 0.00021 D3 -0.00896 0.01251 0.04338 0.00045 -0.00715 D4 -0.00438 -0.01395 -0.00336 0.04232 -0.00680 D5 -0.02722 0.00440 -0.01583 -0.01069 0.00022 D6 -0.00091 -0.13064 0.08933 -0.13786 0.06557 D7 -0.00314 0.91703 -1.57310 -0.61905 -0.06231 D8 0.00478 0.09982 -0.06387 0.02993 0.04753 D9 0.00008 -0.12741 0.14963 -0.02399 -0.00503 D10 -0.00380 0.78420 -1.56706 -0.67837 -0.02477 D11 -0.00020 -0.03095 0.04291 0.00719 -0.02628 D12 0.00053 0.03468 -0.16340 -0.21848 -0.00095 D13 0.00137 -0.06583 0.30221 0.20264 0.00537 A11 A12 A13 A14 D1 A11 0.50432 A12 0.13140 0.29767 A13 -0.00588 0.00595 0.26249 A14 -0.01299 -0.02225 0.09023 0.26322 D1 -0.03719 -0.00233 -0.00061 0.00067 0.15071 D2 -0.01748 -0.00035 0.00255 -0.00220 0.11091 D3 0.00121 -0.00087 0.00208 0.00275 0.00070 D4 0.00964 -0.00028 -0.00291 -0.00253 0.00010 D5 -0.00429 0.00016 -0.00010 -0.00074 0.01657 D6 0.03016 -0.00783 0.01210 0.00197 -0.00331 D7 -0.50025 -0.01293 -0.02200 -0.03690 -0.07418 D8 -0.19857 -0.02647 0.03053 -0.04182 0.05990 D9 -0.00223 0.01790 0.00029 0.00068 -0.00042 D10 -0.34244 -0.05073 -0.00796 -0.05169 -0.06237 D11 0.03414 0.02733 -0.00401 0.00452 0.00011 D12 -0.11537 0.00360 -0.02120 -0.05124 -0.00472 D13 0.01580 0.01059 0.05429 0.01394 0.00759 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00313 0.15139 D4 -0.00358 -0.03128 0.13598 D5 0.03732 -0.01974 -0.01528 0.09902 D6 0.00317 0.00038 -0.00275 0.00008 0.88961 D7 0.20428 -0.08923 -0.04503 -0.00923 -0.91458 D8 0.18165 -0.00740 0.00220 -0.00223 0.26042 D9 0.00003 0.00071 -0.00346 -0.00096 0.22570 D10 0.13499 0.00121 0.01758 -0.00706 -0.01298 D11 -0.00035 -0.00025 -0.00035 -0.00170 0.00282 D12 0.00270 0.00155 0.00014 -0.00034 -0.00781 D13 0.01070 -0.00083 -0.00210 -0.00002 0.00760 D7 D8 D9 D10 D11 D7 1.14225 D8 0.20592 0.94343 D9 -0.21853 -0.13831 0.26512 D10 -0.19665 0.46401 0.00989 0.12765 D11 0.00610 -0.00050 0.00328 -0.05299 0.09900 D12 -0.03978 0.05291 -0.00310 -0.04913 -0.01537 D13 0.15207 0.13094 0.00225 0.26363 -0.01977 D12 D13 D12 0.13845 D13 -0.03439 0.15566 ANGLE THETA= 135.75046 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05058 -0.00122 0.00000 -0.00236 -0.00236 2.04822 B2 2.04551 0.00093 0.00000 0.00184 0.00184 2.04735 B3 2.84136 0.00000 0.00000 0.00014 0.00014 2.84150 B4 2.48952 0.00005 0.00000 -0.00011 -0.00011 2.48942 B5 2.02244 0.00077 0.00000 0.00119 0.00119 2.02362 B6 2.03071 -0.00049 0.00000 -0.00083 -0.00083 2.02988 B7 2.03392 -0.00045 0.00000 -0.00084 -0.00084 2.03308 B8 5.88768 0.00059 0.00000 0.00076 0.00076 5.88843 B9 5.07431 0.00017 0.00000 0.00012 0.00012 5.07443 B10 2.48974 -0.00017 0.00000 -0.00030 -0.00030 2.48944 B11 2.02237 0.00077 0.00000 0.00152 0.00152 2.02389 B12 2.84132 0.00000 0.00000 0.00019 0.00019 2.84151 B13 2.03410 -0.00050 0.00000 -0.00099 -0.00099 2.03310 B14 2.04658 0.00064 0.00000 0.00128 0.00128 2.04785 B15 2.05030 -0.00132 0.00000 -0.00255 -0.00255 2.04774 A1 1.88732 0.00000 0.00000 -0.00003 -0.00003 1.88729 A2 1.93545 -0.00001 0.00000 -0.00011 -0.00011 1.93534 A3 2.14204 0.00005 0.00000 0.00004 0.00004 2.14208 A4 2.12840 -0.00003 0.00000 -0.00001 -0.00001 2.12840 A5 2.13106 0.00000 0.00000 0.00008 0.00008 2.13114 A6 2.03754 -0.00002 0.00000 -0.00007 -0.00007 2.03747 A7 1.89184 0.00079 0.00000 0.00033 0.00033 1.89217 A8 1.55053 -0.00025 0.00000 0.00000 0.00000 1.55052 A9 1.55036 0.00017 0.00000 0.00009 0.00009 1.55046 A10 1.36606 0.00002 0.00000 -0.00007 -0.00007 1.36599 A11 2.14237 -0.00014 0.00000 -0.00018 -0.00018 2.14219 A12 2.09241 0.00002 0.00000 0.00004 0.00004 2.09245 A13 1.94374 -0.00004 0.00000 -0.00020 -0.00020 1.94354 A14 1.93534 0.00003 0.00000 0.00004 0.00004 1.93538 D1 2.13570 0.00000 0.00000 -0.00023 -0.00023 2.13547 D2 0.68426 -0.00004 0.00000 0.00008 0.00008 0.68434 D3 -0.15904 -0.00001 0.00000 -0.00001 -0.00001 -0.15904 D4 2.99357 0.00000 0.00000 -0.00032 -0.00032 2.99325 D5 2.98163 0.00001 0.00000 -0.00010 -0.00010 2.98153 D6 1.14628 -0.00004 0.00000 -0.00007 -0.00007 1.14621 D7 1.15673 0.00004 0.00000 -0.00011 -0.00011 1.15662 D8 -0.96875 -0.00003 0.00000 -0.00005 -0.00005 -0.96880 D9 1.17801 0.00007 0.00000 0.00013 0.00013 1.17814 D10 1.15664 0.00005 0.00000 -0.00004 -0.00004 1.15659 D11 -1.82018 0.00001 0.00000 0.00008 0.00008 -1.82010 D12 -3.49641 0.00000 0.00000 -0.00006 -0.00006 -3.49647 D13 0.68394 0.00001 0.00000 0.00031 0.00031 0.68425 Item Value Threshold Pt 40 Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.002555 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in energy=-4.917773D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083870( 1) 3 3 H 1 1.083413( 2) 2 108.134( 16) 4 4 C 1 1.503654( 3) 3 110.887( 17) 2 122.353( 30) 0 5 5 C 4 1.317344( 4) 1 122.732( 18) 3 39.210( 31) 0 6 6 H 5 1.070855( 5) 4 121.948( 19) 1 -9.112( 32) 0 7 7 H 5 1.074165( 6) 4 122.105( 20) 1 171.501( 33) 0 8 8 H 4 1.075859( 7) 1 116.738( 21) 5 170.829( 34) 0 9 9 H 5 3.116026( 8) 4 108.413( 22) 1 65.673( 35) 0 10 10 C 5 2.685275( 9) 4 88.838( 23) 1 66.270( 36) 0 11 11 C 10 1.317353( 10) 5 88.835( 24) 4 -55.508( 37) 0 12 12 H 10 1.070997( 11) 5 78.266( 25) 4 67.503( 38) 0 13 13 C 11 1.503662( 12) 10 122.738( 26) 5 66.268( 39) 0 14 14 H 11 1.075871( 13) 10 119.888( 27) 5 -104.284( 40) 0 15 15 H 13 1.083678( 14) 11 111.357( 28) 10 -200.333( 41) 0 16 16 H 13 1.083619( 15) 11 110.889( 29) 10 39.204( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083870 3 1 0 1.029603 0.000000 -0.337197 4 6 0 -0.743446 1.186760 -0.547600 5 6 0 -0.568427 1.632661 -1.774766 6 1 0 0.215485 1.264963 -2.404853 7 1 0 -1.196187 2.393060 -2.200842 8 1 0 -1.545432 1.575676 0.054922 9 1 0 -1.577622 -0.541853 -3.765401 10 6 0 -1.636292 -0.651408 -2.698561 11 6 0 -0.731977 -1.320114 -2.012656 12 1 0 -2.480403 -0.191800 -2.226045 13 6 0 -0.693520 -1.328273 -0.509508 14 1 0 0.106026 -1.764120 -2.520700 15 1 0 -0.137033 -2.178777 -0.133579 16 1 0 -1.694869 -1.371613 -0.097618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083870 0.000000 3 H 1.083413 1.754854 0.000000 4 C 1.503654 2.150071 2.143915 0.000000 5 C 2.477596 3.340732 2.699238 1.317344 0.000000 6 H 2.725781 3.717224 2.556975 2.091662 1.070855 7 H 3.464290 4.236381 3.762186 2.096030 1.074165 8 H 2.207744 2.435128 3.044227 1.075859 2.074981 9 H 4.118342 5.128150 4.340946 3.746758 3.116026 10 C 3.222424 4.172357 3.620410 2.966929 2.685275 11 C 2.515805 3.444846 2.766411 2.903607 2.966854 12 H 3.338332 4.140618 3.990573 2.781119 2.681037 13 C 1.582681 2.187266 2.182465 2.515817 3.222368 14 H 3.078521 4.014509 2.955131 3.649989 3.542517 15 H 2.187165 2.499606 2.479833 3.444705 4.172129 16 H 2.182529 2.479882 3.059651 2.766399 3.620408 6 7 8 9 10 6 H 0.000000 7 H 1.818527 0.000000 8 H 3.041030 2.424574 0.000000 9 H 2.886331 3.347694 4.368048 0.000000 10 C 2.681010 3.116120 3.542574 1.074054 0.000000 11 C 2.781030 3.746808 3.649958 2.095930 1.317353 12 H 3.069518 2.886407 3.033307 1.818562 1.070997 13 C 3.338188 4.118447 3.078515 3.464236 2.477684 14 H 3.033273 4.368091 4.529391 2.424436 2.074954 15 H 4.140326 5.128068 4.014354 4.236148 3.340624 16 H 3.990528 4.341082 2.955015 3.762297 2.699450 11 12 13 14 15 11 C 0.000000 12 H 2.091799 0.000000 13 C 1.503662 2.725990 0.000000 14 H 1.075871 3.041156 2.207743 0.000000 15 H 2.149928 3.717240 1.083678 2.435029 0.000000 16 H 2.144104 2.557190 1.083619 3.044439 1.754895 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1337 H2-C1-C4=111.3571 H3-C1-C4=110.8868 C1-C4-C5=122.7321 C4-C5-H6=121.9481 C4-C5-H7=122.1051 H6-C5-H7=115.9442 C1-C4-H8=116.7384 C5-C4-H8=119.8928 C4-C5-H9=108.4131 H6-C5-H9= 67.7641 H7-C5-H9= 92.9422 C4-C5-C10= 88.8384 H6-C5-C10= 78.2657 H7-C5-C10=103.4894 H9-C5-C10= 19.5836 C5-C10-C11= 88.8345 C5-C10-H12= 78.2657 C11-C10-H12=121.9488 C10-C11-C13=122.7383 C10-C11-H14=119.8883 C13-C11-H14=116.7369 C11-C13-H15=111.3568 C11-C13-H16=110.889 H15-C13-H16=108.1364 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762428 1.220771 -0.212431 2 1 0 -1.236004 2.110204 0.186829 3 1 0 -0.816860 1.266172 -1.293523 4 6 0 -1.419320 -0.028753 0.305408 5 6 0 -1.308882 -1.194277 -0.298540 6 1 0 -0.864397 -1.290234 -1.268053 7 1 0 -1.667246 -2.103976 0.146267 8 1 0 -1.866847 0.028782 1.282076 9 1 0 1.667635 -2.103558 -0.146348 10 6 0 1.309174 -1.194060 0.298522 11 6 0 1.419319 -0.028475 -0.305383 12 1 0 0.864646 -1.290196 1.268155 13 6 0 0.762173 1.220954 0.212387 14 1 0 1.866870 0.029134 -1.282049 15 1 0 1.235516 2.110298 -0.186826 16 1 0 0.816481 1.266413 1.293689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949850 3.6760696 2.3343280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3809175718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.674307144 A.U. after 9 cycles Convg = 0.4251D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318079 -0.000774117 -0.001961787 2 1 0.000186103 -0.000063089 -0.000255114 3 1 -0.000018097 -0.000021309 -0.000336197 4 6 0.000585244 0.002305559 0.001850395 5 6 0.004701792 0.013173669 0.006668517 6 1 0.000195175 0.000933440 0.000155338 7 1 0.000900767 0.001767867 0.001189439 8 1 0.000290938 0.000215135 0.000422316 9 1 -0.000645136 -0.002157322 -0.000593815 10 6 -0.004370125 -0.013747689 -0.005471268 11 6 -0.000218600 -0.002882486 -0.000876038 12 1 -0.000271745 -0.000736057 -0.000624066 13 6 -0.000716594 0.002163845 -0.000237177 14 1 -0.000083524 -0.000531703 0.000133827 15 1 -0.000196774 0.000076730 0.000106607 16 1 -0.000021346 0.000277528 -0.000170977 ------------------------------------------------------------------- Cartesian Forces: Max 0.013747689 RMS 0.003290992 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000255( 1) 3 H 1 0.000087( 2) 2 -0.000381( 16) 4 C 1 -0.000326( 3) 3 -0.000557( 17) 2 0.000123( 30) 0 5 C 4 -0.000920( 4) 1 -0.007553( 18) 3 -0.000784( 31) 0 6 H 5 -0.000269( 5) 4 0.000810( 19) 1 -0.001438( 32) 0 7 H 5 0.000253( 6) 4 -0.001257( 20) 1 0.003808( 33) 0 8 H 4 0.000097( 7) 1 -0.000391( 21) 5 0.000931( 34) 0 9 H 5 0.002094( 8) 4 -0.005735( 22) 1 -0.001679( 35) 0 10 C 5 0.017876( 9) 4 0.002020( 23) 1 -0.005417( 36) 0 11 C 10 -0.000938( 10) 5 -0.000009( 24) 4 0.006558( 37) 0 12 H 10 -0.000377( 11) 5 0.001803( 25) 4 0.000522( 38) 0 13 C 11 -0.000339( 12) 10 -0.007119( 26) 5 -0.003873( 39) 0 14 H 11 0.000091( 13) 10 0.000555( 27) 5 -0.000836( 40) 0 15 H 13 -0.000124( 14) 11 0.000322( 28) 10 -0.000240( 41) 0 16 H 13 -0.000056( 15) 11 -0.000335( 29) 10 -0.000530( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017875754 RMS 0.003738878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 40 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38343 B2 0.01141 0.38653 B3 0.00143 0.00537 0.47914 B4 0.00505 -0.00003 0.09889 0.51602 B5 0.00283 -0.00127 0.03667 -0.05079 0.36066 B6 -0.00032 -0.00069 -0.01244 0.02655 0.01472 B7 0.00043 -0.00088 0.00811 0.00624 -0.00047 B8 -0.00414 0.00369 -0.00601 0.00263 0.00683 B9 0.01196 -0.00711 -0.02580 0.04737 -0.00975 B10 0.00216 0.00002 0.03263 -0.07822 -0.05191 B11 -0.00049 0.00314 -0.00856 0.00619 0.00416 B12 -0.00679 0.00363 -0.07657 0.03696 0.04398 B13 -0.00060 -0.00096 0.00172 0.00123 -0.00007 B14 0.00457 -0.00232 0.00086 -0.00601 -0.00702 B15 -0.00787 0.00701 -0.00305 0.00640 0.00437 A1 0.00240 0.02144 -0.03349 -0.01540 0.01158 A2 -0.01411 0.01666 0.00949 -0.00744 0.01148 A3 0.02642 -0.01655 0.16738 0.03469 -0.11115 A4 -0.00166 0.00263 -0.00531 0.04096 0.00863 A5 0.00064 0.00077 0.00870 0.03806 -0.01599 A6 -0.00112 0.00436 0.04099 -0.03839 -0.00457 A7 -0.02151 0.03131 -0.08865 0.00776 0.07259 A8 0.08545 -0.07122 0.37660 -0.23873 -0.46932 A9 0.04987 -0.02916 0.23101 -0.38344 -0.40958 A10 0.00070 -0.00029 0.01385 -0.01714 -0.00403 A11 0.01112 -0.00623 0.02015 -0.13402 -0.10507 A12 0.00145 -0.00115 0.00350 -0.00445 -0.00457 A13 0.00159 -0.00203 0.01405 -0.00424 0.00360 A14 -0.00280 0.00267 0.00259 -0.00108 -0.00072 D1 0.00820 -0.00007 0.02740 -0.03870 -0.01857 D2 -0.00898 0.00303 -0.01514 -0.02305 0.01122 D3 0.00084 0.00056 -0.01256 0.02154 0.01335 D4 -0.00055 0.00126 0.00607 -0.00781 -0.00442 D5 -0.00018 0.00021 -0.00192 0.00913 0.00006 D6 0.00328 -0.00169 0.00627 -0.01362 0.00039 D7 0.02041 -0.01613 0.19235 -0.13191 -0.20641 D8 -0.00593 0.00105 0.03922 -0.04208 0.02606 D9 -0.00092 0.00083 -0.00050 -0.00348 -0.00180 D10 0.02977 -0.02049 0.13842 -0.23971 -0.19426 D11 0.00058 -0.00137 0.00043 0.00103 0.00216 D12 0.00286 -0.00263 0.03820 0.00583 -0.01249 D13 -0.00031 -0.00015 -0.01459 -0.00142 0.02633 B6 B7 B8 B9 B10 B6 0.38882 B7 0.00090 0.38790 B8 -0.00266 -0.00482 0.13216 B9 0.00802 0.00669 -0.04271 0.21661 B10 0.02092 -0.00034 -0.00370 0.05637 0.52160 B11 -0.00073 0.00058 0.00682 -0.00260 0.01040 B12 -0.01643 0.00093 -0.00697 -0.02594 0.10435 B13 -0.00035 -0.00141 -0.00608 0.00875 0.00735 B14 0.00302 0.00059 0.00176 0.00046 -0.00347 B15 -0.00180 0.00018 0.00049 0.00437 0.00554 A1 -0.00614 0.00173 -0.00673 -0.00344 0.00592 A2 -0.00566 0.00744 -0.00489 -0.00466 0.00427 A3 0.04826 -0.02100 0.02957 0.06418 -0.13035 A4 -0.02163 0.00451 -0.00452 -0.00729 -0.00101 A5 0.00133 -0.00210 -0.00350 -0.00702 -0.00381 A6 0.00124 0.00113 0.00097 -0.00226 -0.00059 A7 -0.02200 -0.00384 0.85411 -0.10166 0.01914 A8 0.17192 0.00611 -0.70335 0.53104 -0.40543 A9 0.15551 -0.00198 0.15358 0.45600 -0.27392 A10 0.00170 0.00117 0.00153 0.03939 -0.03930 A11 0.04052 0.00021 0.02699 0.07061 0.06909 A12 0.00184 0.00054 -0.00095 0.00068 0.03536 A13 -0.00159 0.00061 -0.00378 -0.00709 -0.00868 A14 -0.00009 -0.00123 -0.00401 -0.00601 -0.00322 D1 0.00856 -0.00017 0.00253 -0.01362 0.00085 D2 -0.00555 -0.00149 -0.00427 0.01501 0.01063 D3 0.01000 0.00093 0.00770 -0.04260 0.01230 D4 -0.01024 -0.00151 -0.00505 0.02376 0.00071 D5 -0.00033 0.00590 0.00048 -0.00114 -0.00146 D6 0.00039 0.00457 -0.02655 0.01289 0.04844 D7 0.07390 -0.00374 0.09757 0.19898 -0.29940 D8 -0.01257 0.00035 -0.00248 -0.00846 -0.04490 D9 -0.00004 -0.00089 -0.00211 -0.00198 0.03240 D10 0.07121 0.00066 0.08707 0.17765 -0.14405 D11 -0.00092 0.00061 0.00721 -0.00797 0.00268 D12 0.00549 0.00081 0.00037 -0.01113 -0.03461 D13 -0.01131 0.00030 -0.00452 0.02641 0.00496 B11 B12 B13 B14 B15 B11 0.39661 B12 -0.00754 0.46989 B13 0.00052 0.00707 0.38663 B14 -0.00075 0.00853 0.00228 0.38926 B15 0.00176 -0.00172 -0.00082 0.00927 0.38153 A1 -0.00262 0.00833 -0.00065 0.00137 -0.00001 A2 -0.00243 0.00007 -0.00038 -0.00081 0.00499 A3 0.01154 0.03191 0.00481 -0.01437 0.02028 A4 0.00085 -0.00294 -0.00150 0.00082 -0.00089 A5 -0.00070 0.00071 -0.00011 0.00025 -0.00064 A6 0.00032 -0.00014 -0.00021 -0.00065 0.00114 A7 0.03035 -0.09707 0.00369 0.03149 -0.04823 A8 0.03560 0.38185 0.00470 -0.08383 0.12149 A9 0.07357 0.35236 0.00283 -0.04388 0.05854 A10 -0.01344 0.01627 -0.00210 0.00007 -0.00198 A11 0.01195 0.14675 -0.02107 -0.00076 0.00268 A12 0.00433 -0.03516 0.00198 0.00020 -0.00298 A13 -0.00220 0.04306 -0.00155 0.00114 -0.01477 A14 0.00308 0.04441 0.00407 -0.01708 -0.00053 D1 0.00004 0.04362 0.00122 -0.00229 0.00049 D2 -0.00129 0.01781 -0.00062 0.00372 -0.00712 D3 0.00008 -0.01078 -0.00062 -0.00081 0.00105 D4 0.00187 0.00361 -0.00156 0.00145 -0.00047 D5 0.00213 0.00002 -0.00046 -0.00007 0.00105 D6 -0.04518 0.02182 0.00210 0.00165 0.00312 D7 0.08113 0.15035 0.00305 -0.02576 0.02456 D8 -0.02242 0.04691 -0.00777 0.00219 -0.00424 D9 0.00057 -0.00188 0.00332 0.00019 0.00029 D10 0.03901 0.23582 0.00867 -0.02624 0.03619 D11 -0.00219 -0.01064 -0.00544 0.00070 -0.00134 D12 -0.00276 0.00754 0.00200 0.00520 0.01317 D13 -0.00318 -0.01992 -0.00234 -0.00876 -0.01148 A1 A2 A3 A4 A5 A1 0.25647 A2 0.11478 0.28361 A3 -0.03878 -0.00619 0.50161 A4 -0.00184 -0.00035 -0.01883 0.26498 A5 -0.00530 -0.00511 0.03250 0.09186 0.26314 A6 0.00486 0.02332 0.13695 -0.02191 0.00616 A7 -0.03684 -0.03247 0.22839 -0.00690 -0.00424 A8 0.05644 0.04991 -0.57087 0.04475 0.01142 A9 0.04529 0.00920 -0.60068 0.02700 -0.01236 A10 -0.00210 -0.00256 -0.00697 -0.00406 0.00213 A11 0.01778 0.02460 -0.16190 0.00192 -0.00504 A12 0.00130 0.00167 -0.00688 -0.00066 0.00057 A13 -0.00205 -0.00315 -0.01199 0.00057 0.00062 A14 -0.00013 0.00037 0.00788 -0.00049 -0.00029 D1 -0.02261 -0.05602 -0.11697 -0.00194 0.00087 D2 0.03343 -0.03372 -0.09288 -0.00232 -0.00053 D3 0.00292 0.00286 -0.00465 -0.01298 -0.05094 D4 -0.00582 -0.00214 0.00490 0.04893 0.01810 D5 0.00515 -0.01051 -0.03351 -0.00449 0.00414 D6 0.00138 0.00001 -0.01422 0.00069 0.00496 D7 0.02165 -0.02931 -0.29659 -0.00583 0.01636 D8 0.01269 -0.04570 -0.22102 0.00528 0.00283 D9 -0.00027 -0.00057 -0.00036 -0.00009 0.00041 D10 0.03049 -0.01267 -0.47890 0.00978 -0.00420 D11 -0.00024 0.00082 0.00532 0.00086 0.00016 D12 -0.00107 0.00148 -0.02520 -0.00067 -0.00066 D13 -0.00077 -0.00595 -0.00240 0.00109 0.00186 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00230 9.12666 A8 -0.01117 -7.90867 5.59909 A9 -0.01223 1.12480 -2.70273 -1.02278 A10 -0.00108 -0.03352 0.00779 0.01421 0.19511 A11 -0.00583 0.28987 -0.92062 -0.36478 -0.00603 A12 0.00026 0.00293 -0.04165 -0.04627 -0.00653 A13 0.00085 0.00111 -0.04055 -0.07290 -0.00131 A14 -0.00058 -0.02508 -0.01204 -0.02976 -0.00231 D1 -0.00081 0.02748 -0.29023 -0.16761 -0.00233 D2 0.00138 -0.02832 0.06264 0.15550 0.00022 D3 -0.00896 0.01951 0.03672 0.00083 -0.00717 D4 -0.00437 -0.01476 -0.00041 0.04447 -0.00673 D5 -0.02722 0.00526 -0.01595 -0.00995 0.00023 D6 -0.00089 -0.11920 0.09532 -0.12033 0.06606 D7 -0.00318 0.74852 -1.47811 -0.69358 -0.06381 D8 0.00478 0.16646 -0.11722 0.04359 0.04763 D9 0.00008 -0.12224 0.14632 -0.02210 -0.00499 D10 -0.00382 0.62864 -1.46307 -0.73086 -0.02565 D11 -0.00020 -0.02962 0.04192 0.00753 -0.02628 D12 0.00053 0.00159 -0.13356 -0.22191 -0.00090 D13 0.00137 -0.01867 0.26263 0.21047 0.00539 A11 A12 A13 A14 D1 A11 0.49339 A12 0.13141 0.29771 A13 -0.00632 0.00593 0.26249 A14 -0.01352 -0.02225 0.09021 0.26319 D1 -0.03828 -0.00224 -0.00070 0.00061 0.15079 D2 -0.01662 -0.00040 0.00262 -0.00216 0.11089 D3 0.00123 -0.00090 0.00210 0.00276 0.00063 D4 0.01041 -0.00023 -0.00290 -0.00250 0.00028 D5 -0.00404 0.00017 -0.00009 -0.00073 0.01662 D6 0.03617 -0.00753 0.01217 0.00225 -0.00208 D7 -0.52381 -0.01348 -0.02262 -0.03801 -0.07775 D8 -0.19486 -0.02658 0.03074 -0.04164 0.06006 D9 -0.00165 0.01791 0.00031 0.00071 -0.00034 D10 -0.35841 -0.05091 -0.00849 -0.05245 -0.06437 D11 0.03424 0.02733 -0.00401 0.00452 0.00012 D12 -0.11603 0.00372 -0.02130 -0.05128 -0.00454 D13 0.01778 0.01048 0.05444 0.01404 0.00755 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00309 0.15141 D4 -0.00370 -0.03132 0.13598 D5 0.03729 -0.01974 -0.01528 0.09902 D6 0.00233 0.00015 -0.00283 0.00002 0.88837 D7 0.20684 -0.08876 -0.04403 -0.00884 -0.90562 D8 0.18148 -0.00732 0.00182 -0.00234 0.25767 D9 -0.00003 0.00070 -0.00349 -0.00097 0.22545 D10 0.13648 0.00137 0.01848 -0.00674 -0.00554 D11 -0.00036 -0.00025 -0.00035 -0.00170 0.00277 D12 0.00260 0.00146 0.00033 -0.00029 -0.00661 D13 0.01069 -0.00075 -0.00236 -0.00009 0.00575 D7 D8 D9 D10 D11 D7 1.09922 D8 0.21527 0.94241 D9 -0.21741 -0.13853 0.26509 D10 -0.22847 0.46989 0.01070 0.10519 D11 0.00632 -0.00054 0.00327 -0.05284 0.09900 D12 -0.04280 0.05285 -0.00304 -0.05063 -0.01537 D13 0.15781 0.13052 0.00212 0.26702 -0.01978 D12 D13 D12 0.13874 D13 -0.03457 0.15558 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.45238 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04822 0.00002 0.00010 -0.00013 -0.00003 2.04818 B2 2.04735 -0.00004 -0.00008 0.00001 -0.00007 2.04729 B3 2.84150 -0.00004 -0.00001 -0.00023 -0.00024 2.84126 B4 2.48942 0.00008 0.00000 0.00023 0.00024 2.48965 B5 2.02362 0.00011 -0.00005 0.00055 0.00050 2.02412 B6 2.02988 -0.00004 0.00003 -0.00022 -0.00019 2.02969 B7 2.03308 0.00002 0.00003 0.00001 0.00005 2.03313 B8 5.88843 -0.00001 -0.00005 0.00024 0.00019 5.88863 B9 5.07443 0.00000 -0.00002 -0.00010 -0.00012 5.07431 B10 2.48944 0.00010 0.00001 0.00026 0.00028 2.48971 B11 2.02389 -0.00007 -0.00006 -0.00010 -0.00017 2.02372 B12 2.84151 -0.00005 -0.00001 -0.00024 -0.00024 2.84126 B13 2.03310 0.00002 0.00004 0.00000 0.00004 2.03314 B14 2.04785 -0.00002 -0.00005 0.00003 -0.00002 2.04783 B15 2.04774 0.00002 0.00010 -0.00013 -0.00003 2.04772 A1 1.88729 0.00000 0.00000 0.00013 0.00013 1.88742 A2 1.93534 0.00001 0.00000 0.00013 0.00014 1.93548 A3 2.14208 0.00001 0.00000 0.00008 0.00007 2.14215 A4 2.12840 -0.00003 0.00000 -0.00014 -0.00014 2.12825 A5 2.13114 -0.00001 0.00000 -0.00004 -0.00004 2.13110 A6 2.03747 0.00000 0.00000 0.00003 0.00003 2.03750 A7 1.89217 -0.00008 -0.00001 -0.00004 -0.00005 1.89212 A8 1.55052 0.00008 0.00000 0.00003 0.00003 1.55056 A9 1.55046 0.00004 0.00000 0.00004 0.00004 1.55049 A10 1.36599 0.00003 0.00000 0.00017 0.00017 1.36616 A11 2.14219 0.00002 0.00001 0.00004 0.00004 2.14223 A12 2.09245 0.00000 0.00000 -0.00002 -0.00003 2.09242 A13 1.94354 0.00002 0.00001 0.00015 0.00016 1.94370 A14 1.93538 0.00002 0.00000 0.00013 0.00013 1.93551 D1 2.13547 0.00008 0.00001 0.00064 0.00065 2.13612 D2 0.68434 -0.00004 0.00000 -0.00037 -0.00037 0.68397 D3 -0.15904 -0.00003 0.00000 -0.00014 -0.00015 -0.15919 D4 2.99325 0.00005 0.00001 0.00034 0.00035 2.99360 D5 2.98153 0.00000 0.00000 0.00006 0.00006 2.98159 D6 1.14621 -0.00002 0.00000 -0.00001 0.00000 1.14621 D7 1.15662 0.00001 0.00000 0.00005 0.00006 1.15668 D8 -0.96880 0.00003 0.00000 0.00012 0.00012 -0.96868 D9 1.17814 -0.00001 -0.00001 0.00002 0.00001 1.17815 D10 1.15659 0.00001 0.00000 0.00007 0.00007 1.15666 D11 -1.82010 0.00000 0.00000 -0.00004 -0.00004 -1.82014 D12 -3.49647 0.00006 0.00000 0.00031 0.00031 -3.49616 D13 0.68425 -0.00009 -0.00001 -0.00045 -0.00046 0.68379 Item Value Threshold Pt 40 Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in energy= 1.174420D-07 Optimization completed. -- Optimized point # 40 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0839 -DE/DX = -0.0003 ! ! B2 1.0834 -DE/DX = 0.0001 ! ! B3 1.5035 -DE/DX = -0.0003 ! ! B4 1.3175 -DE/DX = -0.0009 ! ! B5 1.0711 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.1161 -DE/DX = 0.0021 ! ! B9 2.6852 -DE/DX = 0.0179 ! ! B10 1.3175 -DE/DX = -0.0009 ! ! B11 1.0709 -DE/DX = -0.0004 ! ! B12 1.5035 -DE/DX = -0.0003 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0837 -DE/DX = -0.0001 ! ! B15 1.0836 -DE/DX = -0.0001 ! ! A1 108.1413 -DE/DX = -0.0004 ! ! A2 110.8948 -DE/DX = -0.0006 ! ! A3 122.7363 -DE/DX = -0.0076 ! ! A4 121.94 -DE/DX = 0.0008 ! ! A5 122.1028 -DE/DX = -0.0013 ! ! A6 116.7401 -DE/DX = -0.0004 ! ! A7 108.4102 -DE/DX = -0.0057 ! ! A8 88.8403 -DE/DX = 0.002 ! ! A9 88.8368 -DE/DX = 0.0 ! ! A10 78.2755 -DE/DX = 0.0018 ! ! A11 122.7408 -DE/DX = -0.0071 ! ! A12 119.8868 -DE/DX = 0.0006 ! ! A13 111.3659 -DE/DX = 0.0003 ! ! A14 110.8967 -DE/DX = -0.0003 ! ! D1 122.3906 -DE/DX = 0.0001 ! ! D2 39.1886 -DE/DX = -0.0008 ! ! D3 -9.1208 -DE/DX = -0.0014 ! ! D4 171.5207 -DE/DX = 0.0038 ! ! D5 170.8326 -DE/DX = 0.0009 ! ! D6 65.673 -DE/DX = -0.0017 ! ! D7 66.2729 -DE/DX = -0.0054 ! ! D8 -55.501 -DE/DX = 0.0066 ! ! D9 67.5032 -DE/DX = 0.0005 ! ! D10 66.2717 -DE/DX = -0.0039 ! ! D11 -104.2864 -DE/DX = -0.0008 ! ! D12 -200.315 -DE/DX = -0.0002 ! ! D13 39.178 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.94612 NET REACTION COORDINATE UP TO THIS POINT = 3.99616 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083200( 1) 3 3 H 1 1.083776( 2) 2 108.129( 16) 4 4 C 1 1.503754( 3) 3 110.860( 17) 2 122.318( 30) 0 5 5 C 4 1.317438( 4) 1 122.818( 18) 3 38.880( 31) 0 6 6 H 5 1.072445( 5) 4 121.923( 19) 1 -8.684( 32) 0 7 7 H 5 1.073423( 6) 4 122.095( 20) 1 171.874( 33) 0 8 8 H 4 1.075747( 7) 1 116.720( 21) 5 171.196( 34) 0 9 9 H 5 3.139790( 8) 4 107.918( 22) 1 65.695( 35) 0 10 10 C 5 2.703265( 9) 4 88.540( 23) 1 66.319( 36) 0 11 11 C 10 1.317484( 10) 5 88.540( 24) 4 -55.454( 37) 0 12 12 H 10 1.071045( 11) 5 78.113( 25) 4 67.646( 38) 0 13 13 C 11 1.503757( 12) 10 122.812( 26) 5 66.320( 39) 0 14 14 H 11 1.075710( 13) 10 119.885( 27) 5 -104.612( 40) 0 15 15 H 13 1.084050( 14) 11 111.314( 28) 10 -200.673( 41) 0 16 16 H 13 1.082909( 15) 11 110.865( 29) 10 38.872( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083200 3 1 0 1.029974 0.000000 -0.337231 4 6 0 -0.742642 1.187512 -0.547335 5 6 0 -0.563654 1.639201 -1.771910 6 1 0 0.220645 1.270207 -2.403462 7 1 0 -1.187262 2.403850 -2.194595 8 1 0 -1.544069 1.576703 0.055555 9 1 0 -1.575919 -0.560630 -3.770497 10 6 0 -1.634216 -0.661786 -2.703037 11 6 0 -0.728159 -1.323417 -2.012335 12 1 0 -2.478665 -0.199761 -2.233381 13 6 0 -0.692508 -1.327827 -0.509008 14 1 0 0.110389 -1.769520 -2.517293 15 1 0 -0.136767 -2.178164 -0.130534 16 1 0 -1.694151 -1.369813 -0.099569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083200 0.000000 3 H 1.083776 1.754557 0.000000 4 C 1.503754 2.149499 2.143944 0.000000 5 C 2.478780 3.340111 2.699062 1.317438 0.000000 6 H 2.727405 3.717381 2.556902 2.092837 1.072445 7 H 3.464727 4.234622 3.760908 2.095383 1.073423 8 H 2.207539 2.434378 3.044006 1.075747 2.074789 9 H 4.124861 5.133829 4.346527 3.760202 3.139790 10 C 3.227233 4.176627 3.623935 2.976887 2.703265 11 C 2.516176 3.444414 2.765581 2.907095 2.976907 12 H 3.342405 4.145286 3.993223 2.789454 2.694810 13 C 1.581702 2.185822 2.181646 2.516130 3.227194 14 H 3.078985 4.013345 2.954574 3.654098 3.553773 15 H 2.186354 2.497249 2.479598 3.445081 4.177155 16 H 2.180929 2.479008 3.058387 2.765099 3.623384 6 7 8 9 10 6 H 0.000000 7 H 1.819608 0.000000 8 H 3.042190 2.423769 0.000000 9 H 2.906612 3.379743 4.382679 0.000000 10 C 2.694968 3.139491 3.553701 1.073825 0.000000 11 C 2.789282 3.759856 3.654118 2.095632 1.317484 12 H 3.078312 2.906547 3.044425 1.818763 1.071045 13 C 3.342542 4.124488 3.078991 3.465013 2.478748 14 H 3.043855 4.382356 4.533650 2.423958 2.074903 15 H 4.145504 5.134076 4.014244 4.235199 3.340588 16 H 3.993003 4.345872 2.954411 3.760913 2.698693 11 12 13 14 15 11 C 0.000000 12 H 2.091826 0.000000 13 C 1.503757 2.726967 0.000000 14 H 1.075710 3.041044 2.207475 0.000000 15 H 2.149770 3.717597 1.084050 2.434069 0.000000 16 H 2.143355 2.556880 1.082909 3.043274 1.754946 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1293 H2-C1-C4=111.3448 H3-C1-C4=110.8599 C1-C4-C5=122.8184 C4-C5-H6=121.9225 C4-C5-H7=122.0946 H6-C5-H7=115.9807 C1-C4-H8=116.7204 C5-C4-H8=119.875 C4-C5-H9=107.9178 H6-C5-H9= 67.6579 H7-C5-H9= 93.5054 C4-C5-C10= 88.5405 H6-C5-C10= 78.1069 H7-C5-C10=103.9241 H9-C5-C10= 19.3871 C5-C10-C11= 88.5404 C5-C10-H12= 78.1129 C11-C10-H12=121.9356 C10-C11-C13=122.8121 C10-C11-H14=119.8851 C13-C11-H14=116.7172 C11-C13-H15=111.3143 C11-C13-H16=110.8651 H15-C13-H16=108.1657 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762027 1.219979 0.211870 2 1 0 1.234592 2.109738 -0.186041 3 1 0 0.816555 1.264131 1.293373 4 6 0 1.420788 -0.028263 -0.306975 5 6 0 1.318288 -1.194040 0.298088 6 1 0 0.872243 -1.292043 1.268438 7 1 0 1.683352 -2.100842 -0.145394 8 1 0 1.868714 0.031210 -1.283222 9 1 0 -1.683837 -2.100840 0.145632 10 6 0 -1.318394 -1.193881 -0.298191 11 6 0 -1.420756 -0.028049 0.306891 12 1 0 -0.873050 -1.292043 -1.267299 13 6 0 -0.761795 1.220032 -0.212097 14 1 0 -1.868672 0.031673 1.283086 15 1 0 -1.234691 2.110276 0.186651 16 1 0 -0.816150 1.264077 -1.292744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982104 3.6540051 2.3265326 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2013403197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.675035894 A.U. after 13 cycles Convg = 0.2256D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006201 -0.000912001 -0.002618654 2 1 0.000181945 0.000003543 0.000228740 3 1 -0.000225812 0.000043041 -0.000234342 4 6 0.000735216 0.002505918 0.001600299 5 6 0.005564427 0.011778024 0.006312073 6 1 -0.000647646 0.001330745 0.000814732 7 1 0.000538158 0.002017461 0.000898074 8 1 0.000197515 0.000235078 0.000468835 9 1 -0.000580329 -0.001993489 -0.000707585 10 6 -0.003889582 -0.013479995 -0.004917313 11 6 -0.000576717 -0.002792456 -0.001054517 12 1 -0.000276105 -0.000703159 -0.000616695 13 6 -0.000176374 0.002147836 -0.000273238 14 1 0.000020002 -0.000553290 0.000061351 15 1 -0.000382098 0.000223495 0.000021828 16 1 -0.000488800 0.000149250 0.000016412 ------------------------------------------------------------------- Cartesian Forces: Max 0.013479995 RMS 0.003151177 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000229( 1) 3 H 1 -0.000142( 2) 2 -0.000372( 16) 4 C 1 -0.000290( 3) 3 -0.000593( 17) 2 -0.000007( 30) 0 5 C 4 -0.001281( 4) 1 -0.007783( 18) 3 -0.000727( 31) 0 6 H 5 -0.001411( 5) 4 0.000853( 19) 1 -0.001424( 32) 0 7 H 5 0.000771( 6) 4 -0.001148( 20) 1 0.003543( 33) 0 8 H 4 0.000201( 7) 1 -0.000393( 21) 5 0.000883( 34) 0 9 H 5 0.002034( 8) 4 -0.004555( 22) 1 -0.001638( 35) 0 10 C 5 0.017389( 9) 4 0.001334( 23) 1 -0.004915( 36) 0 11 C 10 -0.001333( 10) 5 0.000303( 24) 4 0.006970( 37) 0 12 H 10 -0.000356( 11) 5 0.001752( 25) 4 0.000543( 38) 0 13 C 11 -0.000267( 12) 10 -0.007336( 26) 5 -0.003611( 39) 0 14 H 11 0.000216( 13) 10 0.000506( 27) 5 -0.000791( 40) 0 15 H 13 -0.000364( 14) 11 0.000317( 28) 10 -0.000383( 41) 0 16 H 13 0.000453( 15) 11 -0.000343( 29) 10 -0.000323( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017389040 RMS 0.003658237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38343 B2 0.01141 0.38653 B3 0.00143 0.00537 0.47914 B4 0.00505 -0.00003 0.09889 0.51602 B5 0.00283 -0.00127 0.03667 -0.05079 0.36066 B6 -0.00032 -0.00069 -0.01244 0.02655 0.01472 B7 0.00043 -0.00088 0.00811 0.00624 -0.00047 B8 -0.00414 0.00369 -0.00601 0.00263 0.00683 B9 0.01196 -0.00711 -0.02580 0.04737 -0.00975 B10 0.00216 0.00002 0.03263 -0.07822 -0.05191 B11 -0.00049 0.00314 -0.00856 0.00619 0.00416 B12 -0.00679 0.00363 -0.07657 0.03696 0.04398 B13 -0.00060 -0.00096 0.00172 0.00123 -0.00007 B14 0.00457 -0.00232 0.00086 -0.00601 -0.00702 B15 -0.00787 0.00701 -0.00305 0.00640 0.00437 A1 0.00240 0.02144 -0.03349 -0.01540 0.01158 A2 -0.01411 0.01666 0.00949 -0.00744 0.01148 A3 0.02642 -0.01655 0.16738 0.03469 -0.11115 A4 -0.00166 0.00263 -0.00531 0.04096 0.00863 A5 0.00064 0.00077 0.00870 0.03806 -0.01599 A6 -0.00112 0.00436 0.04099 -0.03839 -0.00457 A7 -0.02151 0.03131 -0.08865 0.00776 0.07259 A8 0.08545 -0.07122 0.37660 -0.23873 -0.46932 A9 0.04987 -0.02916 0.23101 -0.38344 -0.40958 A10 0.00070 -0.00029 0.01385 -0.01714 -0.00403 A11 0.01112 -0.00623 0.02015 -0.13402 -0.10507 A12 0.00145 -0.00115 0.00350 -0.00445 -0.00457 A13 0.00159 -0.00203 0.01405 -0.00424 0.00360 A14 -0.00280 0.00267 0.00259 -0.00108 -0.00072 D1 0.00820 -0.00007 0.02740 -0.03870 -0.01857 D2 -0.00898 0.00303 -0.01514 -0.02305 0.01122 D3 0.00084 0.00056 -0.01256 0.02154 0.01335 D4 -0.00055 0.00126 0.00607 -0.00781 -0.00442 D5 -0.00018 0.00021 -0.00192 0.00913 0.00006 D6 0.00328 -0.00169 0.00627 -0.01362 0.00039 D7 0.02041 -0.01613 0.19235 -0.13191 -0.20641 D8 -0.00593 0.00105 0.03922 -0.04208 0.02606 D9 -0.00092 0.00083 -0.00050 -0.00348 -0.00180 D10 0.02977 -0.02049 0.13842 -0.23971 -0.19426 D11 0.00058 -0.00137 0.00043 0.00103 0.00216 D12 0.00286 -0.00263 0.03820 0.00583 -0.01249 D13 -0.00031 -0.00015 -0.01459 -0.00142 0.02633 B6 B7 B8 B9 B10 B6 0.38882 B7 0.00090 0.38790 B8 -0.00266 -0.00482 0.13216 B9 0.00802 0.00669 -0.04271 0.21661 B10 0.02092 -0.00034 -0.00370 0.05637 0.52160 B11 -0.00073 0.00058 0.00682 -0.00260 0.01040 B12 -0.01643 0.00093 -0.00697 -0.02594 0.10435 B13 -0.00035 -0.00141 -0.00608 0.00875 0.00735 B14 0.00302 0.00059 0.00176 0.00046 -0.00347 B15 -0.00180 0.00018 0.00049 0.00437 0.00554 A1 -0.00614 0.00173 -0.00673 -0.00344 0.00592 A2 -0.00566 0.00744 -0.00489 -0.00466 0.00427 A3 0.04826 -0.02100 0.02957 0.06418 -0.13035 A4 -0.02163 0.00451 -0.00452 -0.00729 -0.00101 A5 0.00133 -0.00210 -0.00350 -0.00702 -0.00381 A6 0.00124 0.00113 0.00097 -0.00226 -0.00059 A7 -0.02200 -0.00384 0.85411 -0.10166 0.01914 A8 0.17192 0.00611 -0.70335 0.53104 -0.40543 A9 0.15551 -0.00198 0.15358 0.45600 -0.27392 A10 0.00170 0.00117 0.00153 0.03939 -0.03930 A11 0.04052 0.00021 0.02699 0.07061 0.06909 A12 0.00184 0.00054 -0.00095 0.00068 0.03536 A13 -0.00159 0.00061 -0.00378 -0.00709 -0.00868 A14 -0.00009 -0.00123 -0.00401 -0.00601 -0.00322 D1 0.00856 -0.00017 0.00253 -0.01362 0.00085 D2 -0.00555 -0.00149 -0.00427 0.01501 0.01063 D3 0.01000 0.00093 0.00770 -0.04260 0.01230 D4 -0.01024 -0.00151 -0.00505 0.02376 0.00071 D5 -0.00033 0.00590 0.00048 -0.00114 -0.00146 D6 0.00039 0.00457 -0.02655 0.01289 0.04844 D7 0.07390 -0.00374 0.09757 0.19898 -0.29940 D8 -0.01257 0.00035 -0.00248 -0.00846 -0.04490 D9 -0.00004 -0.00089 -0.00211 -0.00198 0.03240 D10 0.07121 0.00066 0.08707 0.17765 -0.14405 D11 -0.00092 0.00061 0.00721 -0.00797 0.00268 D12 0.00549 0.00081 0.00037 -0.01113 -0.03461 D13 -0.01131 0.00030 -0.00452 0.02641 0.00496 B11 B12 B13 B14 B15 B11 0.39661 B12 -0.00754 0.46989 B13 0.00052 0.00707 0.38663 B14 -0.00075 0.00853 0.00228 0.38926 B15 0.00176 -0.00172 -0.00082 0.00927 0.38153 A1 -0.00262 0.00833 -0.00065 0.00137 -0.00001 A2 -0.00243 0.00007 -0.00038 -0.00081 0.00499 A3 0.01154 0.03191 0.00481 -0.01437 0.02028 A4 0.00085 -0.00294 -0.00150 0.00082 -0.00089 A5 -0.00070 0.00071 -0.00011 0.00025 -0.00064 A6 0.00032 -0.00014 -0.00021 -0.00065 0.00114 A7 0.03035 -0.09707 0.00369 0.03149 -0.04823 A8 0.03560 0.38185 0.00470 -0.08383 0.12149 A9 0.07357 0.35236 0.00283 -0.04388 0.05854 A10 -0.01344 0.01627 -0.00210 0.00007 -0.00198 A11 0.01195 0.14675 -0.02107 -0.00076 0.00268 A12 0.00433 -0.03516 0.00198 0.00020 -0.00298 A13 -0.00220 0.04306 -0.00155 0.00114 -0.01477 A14 0.00308 0.04441 0.00407 -0.01708 -0.00053 D1 0.00004 0.04362 0.00122 -0.00229 0.00049 D2 -0.00129 0.01781 -0.00062 0.00372 -0.00712 D3 0.00008 -0.01078 -0.00062 -0.00081 0.00105 D4 0.00187 0.00361 -0.00156 0.00145 -0.00047 D5 0.00213 0.00002 -0.00046 -0.00007 0.00105 D6 -0.04518 0.02182 0.00210 0.00165 0.00312 D7 0.08113 0.15035 0.00305 -0.02576 0.02456 D8 -0.02242 0.04691 -0.00777 0.00219 -0.00424 D9 0.00057 -0.00188 0.00332 0.00019 0.00029 D10 0.03901 0.23582 0.00867 -0.02624 0.03619 D11 -0.00219 -0.01064 -0.00544 0.00070 -0.00134 D12 -0.00276 0.00754 0.00200 0.00520 0.01317 D13 -0.00318 -0.01992 -0.00234 -0.00876 -0.01148 A1 A2 A3 A4 A5 A1 0.25647 A2 0.11478 0.28361 A3 -0.03878 -0.00619 0.50161 A4 -0.00184 -0.00035 -0.01883 0.26498 A5 -0.00530 -0.00511 0.03250 0.09186 0.26314 A6 0.00486 0.02332 0.13695 -0.02191 0.00616 A7 -0.03684 -0.03247 0.22839 -0.00690 -0.00424 A8 0.05644 0.04991 -0.57087 0.04475 0.01142 A9 0.04529 0.00920 -0.60068 0.02700 -0.01236 A10 -0.00210 -0.00256 -0.00697 -0.00406 0.00213 A11 0.01778 0.02460 -0.16190 0.00192 -0.00504 A12 0.00130 0.00167 -0.00688 -0.00066 0.00057 A13 -0.00205 -0.00315 -0.01199 0.00057 0.00062 A14 -0.00013 0.00037 0.00788 -0.00049 -0.00029 D1 -0.02261 -0.05602 -0.11697 -0.00194 0.00087 D2 0.03343 -0.03372 -0.09288 -0.00232 -0.00053 D3 0.00292 0.00286 -0.00465 -0.01298 -0.05094 D4 -0.00582 -0.00214 0.00490 0.04893 0.01810 D5 0.00515 -0.01051 -0.03351 -0.00449 0.00414 D6 0.00138 0.00001 -0.01422 0.00069 0.00496 D7 0.02165 -0.02931 -0.29659 -0.00583 0.01636 D8 0.01269 -0.04570 -0.22102 0.00528 0.00283 D9 -0.00027 -0.00057 -0.00036 -0.00009 0.00041 D10 0.03049 -0.01267 -0.47890 0.00978 -0.00420 D11 -0.00024 0.00082 0.00532 0.00086 0.00016 D12 -0.00107 0.00148 -0.02520 -0.00067 -0.00066 D13 -0.00077 -0.00595 -0.00240 0.00109 0.00186 A6 A7 A8 A9 A10 A6 0.29823 A7 0.00230 9.12666 A8 -0.01117 -7.90867 5.59909 A9 -0.01223 1.12480 -2.70273 -1.02278 A10 -0.00108 -0.03352 0.00779 0.01421 0.19511 A11 -0.00583 0.28987 -0.92062 -0.36478 -0.00603 A12 0.00026 0.00293 -0.04165 -0.04627 -0.00653 A13 0.00085 0.00111 -0.04055 -0.07290 -0.00131 A14 -0.00058 -0.02508 -0.01204 -0.02976 -0.00231 D1 -0.00081 0.02748 -0.29023 -0.16761 -0.00233 D2 0.00138 -0.02832 0.06264 0.15550 0.00022 D3 -0.00896 0.01951 0.03672 0.00083 -0.00717 D4 -0.00437 -0.01476 -0.00041 0.04447 -0.00673 D5 -0.02722 0.00526 -0.01595 -0.00995 0.00023 D6 -0.00089 -0.11920 0.09532 -0.12033 0.06606 D7 -0.00318 0.74852 -1.47811 -0.69358 -0.06381 D8 0.00478 0.16646 -0.11722 0.04359 0.04763 D9 0.00008 -0.12224 0.14632 -0.02210 -0.00499 D10 -0.00382 0.62864 -1.46307 -0.73086 -0.02565 D11 -0.00020 -0.02962 0.04192 0.00753 -0.02628 D12 0.00053 0.00159 -0.13356 -0.22191 -0.00090 D13 0.00137 -0.01867 0.26263 0.21047 0.00539 A11 A12 A13 A14 D1 A11 0.49339 A12 0.13141 0.29771 A13 -0.00632 0.00593 0.26249 A14 -0.01352 -0.02225 0.09021 0.26319 D1 -0.03828 -0.00224 -0.00070 0.00061 0.15079 D2 -0.01662 -0.00040 0.00262 -0.00216 0.11089 D3 0.00123 -0.00090 0.00210 0.00276 0.00063 D4 0.01041 -0.00023 -0.00290 -0.00250 0.00028 D5 -0.00404 0.00017 -0.00009 -0.00073 0.01662 D6 0.03617 -0.00753 0.01217 0.00225 -0.00208 D7 -0.52381 -0.01348 -0.02262 -0.03801 -0.07775 D8 -0.19486 -0.02658 0.03074 -0.04164 0.06006 D9 -0.00165 0.01791 0.00031 0.00071 -0.00034 D10 -0.35841 -0.05091 -0.00849 -0.05245 -0.06437 D11 0.03424 0.02733 -0.00401 0.00452 0.00012 D12 -0.11603 0.00372 -0.02130 -0.05128 -0.00454 D13 0.01778 0.01048 0.05444 0.01404 0.00755 D2 D3 D4 D5 D6 D2 0.22230 D3 -0.00309 0.15141 D4 -0.00370 -0.03132 0.13598 D5 0.03729 -0.01974 -0.01528 0.09902 D6 0.00233 0.00015 -0.00283 0.00002 0.88837 D7 0.20684 -0.08876 -0.04403 -0.00884 -0.90562 D8 0.18148 -0.00732 0.00182 -0.00234 0.25767 D9 -0.00003 0.00070 -0.00349 -0.00097 0.22545 D10 0.13648 0.00137 0.01848 -0.00674 -0.00554 D11 -0.00036 -0.00025 -0.00035 -0.00170 0.00277 D12 0.00260 0.00146 0.00033 -0.00029 -0.00661 D13 0.01069 -0.00075 -0.00236 -0.00009 0.00575 D7 D8 D9 D10 D11 D7 1.09922 D8 0.21527 0.94241 D9 -0.21741 -0.13853 0.26509 D10 -0.22847 0.46989 0.01070 0.10519 D11 0.00632 -0.00054 0.00327 -0.05284 0.09900 D12 -0.04280 0.05285 -0.00304 -0.05063 -0.01537 D13 0.15781 0.13052 0.00212 0.26702 -0.01978 D12 D13 D12 0.13874 D13 -0.03457 0.15558 ANGLE THETA= 143.50079 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04695 0.00051 0.00000 0.00113 0.00113 2.04808 B2 2.04804 -0.00025 0.00000 -0.00052 -0.00052 2.04752 B3 2.84168 0.00003 0.00000 0.00040 0.00040 2.84208 B4 2.48960 -0.00009 0.00000 -0.00038 -0.00038 2.48922 B5 2.02663 -0.00118 0.00000 -0.00278 -0.00278 2.02385 B6 2.02848 0.00057 0.00000 0.00130 0.00130 2.02978 B7 2.03287 0.00011 0.00000 0.00018 0.00018 2.03304 B8 5.93334 0.00003 0.00000 -0.00055 -0.00055 5.93279 B9 5.10843 0.00005 0.00000 0.00001 0.00001 5.10844 B10 2.48968 -0.00015 0.00000 -0.00048 -0.00048 2.48920 B11 2.02398 0.00002 0.00000 0.00015 0.00015 2.02413 B12 2.84169 0.00004 0.00000 0.00038 0.00038 2.84207 B13 2.03280 0.00014 0.00000 0.00025 0.00025 2.03305 B14 2.04856 -0.00025 0.00000 -0.00050 -0.00050 2.04805 B15 2.04640 0.00052 0.00000 0.00115 0.00115 2.04755 A1 1.88721 -0.00001 0.00000 -0.00023 -0.00023 1.88698 A2 1.93487 -0.00002 0.00000 -0.00021 -0.00021 1.93466 A3 2.14359 -0.00008 0.00000 -0.00025 -0.00025 2.14333 A4 2.12795 0.00008 0.00000 0.00036 0.00036 2.12831 A5 2.13095 -0.00001 0.00000 -0.00004 -0.00004 2.13092 A6 2.03716 -0.00001 0.00000 -0.00004 -0.00004 2.03711 A7 1.88352 0.00019 0.00000 0.00024 0.00024 1.88376 A8 1.54532 -0.00003 0.00000 0.00004 0.00004 1.54537 A9 1.54532 0.00004 0.00000 -0.00001 -0.00001 1.54532 A10 1.36333 0.00002 0.00000 -0.00012 -0.00012 1.36321 A11 2.14348 -0.00003 0.00000 -0.00006 -0.00006 2.14342 A12 2.09239 0.00000 0.00000 0.00004 0.00004 2.09243 A13 1.94280 0.00001 0.00000 -0.00019 -0.00019 1.94261 A14 1.93496 -0.00003 0.00000 -0.00025 -0.00025 1.93471 D1 2.13486 -0.00010 0.00000 -0.00116 -0.00116 2.13369 D2 0.67858 0.00005 0.00000 0.00077 0.00077 0.67935 D3 -0.15157 -0.00003 0.00000 -0.00008 -0.00008 -0.15165 D4 2.99977 -0.00006 0.00000 -0.00068 -0.00068 2.99909 D5 2.98793 -0.00002 0.00000 -0.00030 -0.00030 2.98763 D6 1.14660 0.00002 0.00000 -0.00006 -0.00006 1.14654 D7 1.15749 0.00001 0.00000 -0.00016 -0.00016 1.15733 D8 -0.96786 -0.00002 0.00000 -0.00022 -0.00022 -0.96808 D9 1.18064 0.00002 0.00000 -0.00001 -0.00001 1.18062 D10 1.15751 -0.00002 0.00000 -0.00019 -0.00019 1.15731 D11 -1.82583 0.00003 0.00000 0.00018 0.00018 -1.82565 D12 -3.50240 -0.00008 0.00000 -0.00048 -0.00048 -3.50289 D13 0.67845 0.00012 0.00000 0.00090 0.00090 0.67934 Item Value Threshold Pt 41 Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.002780 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in energy=-1.252609D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083796( 1) 3 3 H 1 1.083501( 2) 2 108.116( 16) 4 4 C 1 1.503963( 3) 3 110.848( 17) 2 122.252( 30) 0 5 5 C 4 1.317239( 4) 1 122.804( 18) 3 38.924( 31) 0 6 6 H 5 1.070974( 5) 4 121.943( 19) 1 -8.689( 32) 0 7 7 H 5 1.074111( 6) 4 122.092( 20) 1 171.835( 33) 0 8 8 H 4 1.075840( 7) 1 116.718( 21) 5 171.178( 34) 0 9 9 H 5 3.139499( 8) 4 107.931( 22) 1 65.692( 35) 0 10 10 C 5 2.703272( 9) 4 88.543( 23) 1 66.310( 36) 0 11 11 C 10 1.317229( 10) 5 88.540( 24) 4 -55.467( 37) 0 12 12 H 10 1.071122( 11) 5 78.106( 25) 4 67.645( 38) 0 13 13 C 11 1.503960( 12) 10 122.809( 26) 5 66.309( 39) 0 14 14 H 11 1.075842( 13) 10 119.887( 27) 5 -104.602( 40) 0 15 15 H 13 1.083784( 14) 11 111.303( 28) 10 -200.701( 41) 0 16 16 H 13 1.083515( 15) 11 110.851( 29) 10 38.924( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083796 3 1 0 1.029791 0.000000 -0.336904 4 6 0 -0.741919 1.188648 -0.546422 5 6 0 -0.562682 1.640705 -1.770610 6 1 0 0.220073 1.272110 -2.401814 7 1 0 -1.186450 2.406182 -2.193308 8 1 0 -1.543123 1.577911 0.056886 9 1 0 -1.576696 -0.556666 -3.770558 10 6 0 -1.635008 -0.659010 -2.702870 11 6 0 -0.729415 -1.321528 -2.012896 12 1 0 -2.479076 -0.196460 -2.232871 13 6 0 -0.693349 -1.326603 -0.509377 14 1 0 0.108925 -1.767823 -2.518309 15 1 0 -0.138670 -2.177647 -0.131697 16 1 0 -1.695539 -1.368924 -0.099706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083796 0.000000 3 H 1.083501 1.754668 0.000000 4 C 1.503963 2.149637 2.143768 0.000000 5 C 2.478625 3.340083 2.698777 1.317239 0.000000 6 H 2.726794 3.717011 2.556904 2.091620 1.070974 7 H 3.465252 4.235184 3.761339 2.095765 1.074111 8 H 2.207774 2.434251 3.043807 1.075840 2.074837 9 H 4.124676 5.134257 4.346680 3.760057 3.139499 10 C 3.226925 4.176886 3.623981 2.976863 2.703272 11 C 2.515995 3.444994 2.765898 2.907179 2.976798 12 H 3.342174 4.145443 3.993174 2.789328 2.694704 13 C 1.581162 2.186049 2.181476 2.515993 3.226872 14 H 3.078789 4.014003 2.954948 3.654175 3.553614 15 H 2.186029 2.497759 2.479831 3.444975 4.176798 16 H 2.181455 2.479815 3.059026 2.765885 3.623970 6 7 8 9 10 6 H 0.000000 7 H 1.818763 0.000000 8 H 3.040983 2.424174 0.000000 9 H 2.906246 3.379124 4.382564 0.000000 10 C 2.694658 3.139467 3.553661 1.074166 0.000000 11 C 2.789219 3.759953 3.654156 2.095775 1.317229 12 H 3.077442 2.906233 3.044238 1.818933 1.071122 13 C 3.342001 4.124615 3.078793 3.465314 2.478671 14 H 3.044194 4.382458 4.533742 2.424118 2.074809 15 H 4.145233 5.134157 4.014009 4.235187 3.340092 16 H 3.993036 4.346696 2.954926 3.761521 2.698908 11 12 13 14 15 11 C 0.000000 12 H 2.091765 0.000000 13 C 1.503960 2.726990 0.000000 14 H 1.075842 3.041119 2.207742 0.000000 15 H 2.149612 3.717195 1.083784 2.434169 0.000000 16 H 2.143814 2.557147 1.083515 3.043822 1.754678 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1159 H2-C1-C4=111.3043 H3-C1-C4=110.8477 C1-C4-C5=122.8039 C4-C5-H6=121.9432 C4-C5-H7=122.0925 H6-C5-H7=115.9624 C1-C4-H8=116.7181 C5-C4-H8=119.8894 C4-C5-H9=107.9315 H6-C5-H9= 67.6496 H7-C5-H9= 93.4708 C4-C5-C10= 88.543 H6-C5-C10= 78.105 H7-C5-C10=103.898 H9-C5-C10= 19.3981 C5-C10-C11= 88.5401 C5-C10-H12= 78.106 C11-C10-H12=121.9461 C10-C11-C13=122.8088 C10-C11-H14=119.8874 C13-C11-H14=116.7154 C11-C13-H15=111.3033 C11-C13-H16=110.8507 H15-C13-H16=108.1167 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761752 1.219920 -0.211992 2 1 0 -1.235114 2.109817 0.186288 3 1 0 -0.816897 1.264171 -1.293184 4 6 0 -1.420828 -0.028383 0.306914 5 6 0 -1.318203 -1.193897 -0.298201 6 1 0 -0.872704 -1.291992 -1.267165 7 1 0 -1.683037 -2.101418 0.145665 8 1 0 -1.868662 0.031174 1.283300 9 1 0 1.683492 -2.101127 -0.145813 10 6 0 1.318464 -1.193682 0.298180 11 6 0 1.420817 -0.028126 -0.306879 12 1 0 0.872937 -1.291989 1.267274 13 6 0 0.761506 1.220067 0.211985 14 1 0 1.868667 0.031544 -1.283253 15 1 0 1.234692 2.110018 -0.186348 16 1 0 0.816599 1.264405 1.293190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5985667 3.6542227 2.3266762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2085623776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.675037342 A.U. after 13 cycles Convg = 0.2020D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189863 -0.000630318 -0.002037483 2 1 0.000192929 -0.000055026 -0.000171279 3 1 -0.000050983 -0.000011664 -0.000318131 4 6 0.000655169 0.002362886 0.001844055 5 6 0.004492918 0.012597221 0.006486716 6 1 0.000171474 0.000927926 0.000177428 7 1 0.000826523 0.001689787 0.001132877 8 1 0.000258679 0.000211253 0.000423883 9 1 -0.000598693 -0.002056809 -0.000468739 10 6 -0.004141358 -0.013208008 -0.005328752 11 6 -0.000280310 -0.002937607 -0.000870585 12 1 -0.000234027 -0.000744085 -0.000626655 13 6 -0.000713690 0.002009458 -0.000305699 14 1 -0.000053391 -0.000522442 0.000113526 15 1 -0.000224856 0.000098870 0.000085506 16 1 -0.000110521 0.000268558 -0.000136668 ------------------------------------------------------------------- Cartesian Forces: Max 0.013208008 RMS 0.003167326 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000171( 1) 3 H 1 0.000050( 2) 2 -0.000395( 16) 4 C 1 -0.000391( 3) 3 -0.000568( 17) 2 0.000107( 30) 0 5 C 4 -0.001003( 4) 1 -0.007545( 18) 3 -0.000784( 31) 0 6 H 5 -0.000299( 5) 4 0.000799( 19) 1 -0.001413( 32) 0 7 H 5 0.000278( 6) 4 -0.001218( 20) 1 0.003601( 33) 0 8 H 4 0.000121( 7) 1 -0.000385( 21) 5 0.000891( 34) 0 9 H 5 0.001932( 8) 4 -0.005901( 22) 1 -0.001677( 35) 0 10 C 5 0.017513( 9) 4 0.003150( 23) 1 -0.004788( 36) 0 11 C 10 -0.000989( 10) 5 0.000821( 24) 4 0.006755( 37) 0 12 H 10 -0.000412( 11) 5 0.001773( 25) 4 0.000502( 38) 0 13 C 11 -0.000390( 12) 10 -0.007109( 26) 5 -0.003460( 39) 0 14 H 11 0.000122( 13) 10 0.000527( 27) 5 -0.000801( 40) 0 15 H 13 -0.000163( 14) 11 0.000305( 28) 10 -0.000262( 41) 0 16 H 13 0.000040( 15) 11 -0.000338( 29) 10 -0.000521( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017512802 RMS 0.003694756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35510 B2 0.02311 0.38176 B3 0.03915 -0.01168 0.46334 B4 -0.04431 0.02261 0.11159 0.51166 B5 0.03832 -0.01450 -0.04385 0.06227 0.34835 B6 -0.02218 0.00791 0.02666 -0.02693 0.03245 B7 -0.00588 0.00175 0.01597 -0.00392 0.00795 B8 -0.00033 0.00176 -0.00257 -0.00383 -0.00617 B9 0.00735 -0.00477 -0.02993 0.05515 0.00594 B10 -0.04331 0.02107 0.03959 -0.07493 0.05681 B11 0.00053 0.00256 -0.00610 0.00209 -0.00082 B12 0.04045 -0.01770 -0.09652 0.05312 -0.05669 B13 -0.00787 0.00206 0.01096 -0.01076 0.00948 B14 0.01090 -0.00468 -0.01362 0.01434 -0.00910 B15 -0.03300 0.01725 0.03355 -0.04221 0.03282 A1 0.01780 0.01452 -0.04093 -0.00868 -0.02034 A2 -0.00276 0.01165 0.00176 0.00097 -0.00987 A3 -0.09897 0.03987 0.22510 -0.01558 0.15142 A4 0.00259 0.00061 -0.00476 0.03879 -0.00269 A5 -0.00109 0.00138 0.01347 0.03124 -0.01622 A6 -0.00125 0.00444 0.04064 -0.03780 -0.00389 A7 -0.01163 0.02379 -0.02098 -0.09949 -0.01787 A8 -0.42586 0.16084 0.56602 -0.37290 0.64585 A9 -0.44657 0.19327 0.48261 -0.61797 0.60775 A10 -0.00464 0.00214 0.01571 -0.01836 0.00773 A11 -0.11848 0.05205 0.08081 -0.18752 0.16537 A12 -0.00450 0.00155 0.00572 -0.00604 0.00838 A13 0.00327 -0.00281 0.01374 -0.00429 -0.00037 A14 -0.00312 0.00283 0.00249 -0.00083 0.00018 D1 -0.01160 0.00902 0.03236 -0.04024 0.02691 D2 0.00875 -0.00499 -0.02208 -0.01782 -0.02707 D3 0.00308 -0.00041 -0.01442 0.02370 0.00945 D4 0.00547 -0.00130 -0.00043 0.00036 -0.01343 D5 -0.00097 0.00058 -0.00191 0.00934 0.00204 D6 0.00259 -0.00147 0.00879 -0.01728 -0.00029 D7 -0.22588 0.09392 0.32422 -0.25910 0.29150 D8 0.02560 -0.01350 0.03315 -0.04244 -0.04812 D9 -0.00160 0.00104 0.00208 -0.00724 -0.00256 D10 -0.21460 0.08876 0.26790 -0.36383 0.30107 D11 0.00223 -0.00213 0.00005 0.00111 -0.00167 D12 -0.00942 0.00312 0.03855 0.00908 0.01836 D13 0.02327 -0.01112 -0.01712 -0.00479 -0.03111 B6 B7 B8 B9 B10 B6 0.37485 B7 -0.00412 0.38650 B8 0.00275 -0.00410 0.13375 B9 0.00148 0.00583 -0.04463 0.21892 B10 -0.02972 -0.00962 -0.01082 0.06496 0.53201 B11 0.00117 0.00075 0.00763 -0.00357 0.00610 B12 0.03249 0.01078 -0.00272 -0.03107 0.11332 B13 -0.00609 -0.00302 -0.00521 0.00770 -0.00363 B14 0.00614 0.00209 -0.00059 0.00330 0.01611 B15 -0.02028 -0.00546 0.00465 -0.00065 -0.03967 A1 0.00954 0.00496 -0.00557 -0.00483 0.01031 A2 0.00524 0.00985 -0.00459 -0.00502 0.01099 A3 -0.08019 -0.04720 0.01945 0.07637 -0.16160 A4 -0.01655 0.00536 -0.00356 -0.00846 -0.00386 A5 0.00071 -0.00253 -0.00265 -0.00804 -0.01043 A6 0.00099 0.00111 0.00086 -0.00212 0.00003 A7 0.00908 -0.00290 0.87276 -0.12415 -0.09078 A8 -0.36524 -0.10002 -0.75599 0.59445 -0.46133 A9 -0.34638 -0.10608 0.11921 0.49738 -0.43355 A10 -0.00395 0.00006 0.00095 0.04008 -0.03970 A11 -0.09197 -0.02688 0.01678 0.08290 0.03523 A12 -0.00440 -0.00070 -0.00155 0.00141 0.03468 A13 0.00027 0.00095 -0.00352 -0.00739 -0.00899 A14 -0.00049 -0.00130 -0.00409 -0.00590 -0.00293 D1 -0.01293 -0.00424 -0.00010 -0.01046 0.00238 D2 0.01296 0.00219 -0.00254 0.01293 0.01315 D3 0.01206 0.00141 0.00767 -0.04257 0.01414 D4 -0.00515 -0.00019 -0.00548 0.02429 0.00802 D5 -0.00123 0.00574 0.00033 -0.00096 -0.00112 D6 0.00032 0.00439 -0.02607 0.01230 0.04485 D7 -0.17305 -0.05549 0.08226 0.21741 -0.38955 D8 0.02218 0.00680 0.00215 -0.01404 -0.05018 D9 -0.00008 -0.00107 -0.00160 -0.00259 0.02870 D10 -0.17421 -0.05066 0.07155 0.19634 -0.23139 D11 0.00088 0.00095 0.00744 -0.00824 0.00250 D12 -0.00863 -0.00167 -0.00193 -0.00836 -0.02941 D13 0.01527 0.00510 -0.00056 0.02164 -0.00212 B11 B12 B13 B14 B15 B11 0.39700 B12 -0.00448 0.44471 B13 0.00073 0.01864 0.38476 B14 -0.00165 -0.00957 0.00398 0.38892 B15 0.00301 0.04409 -0.00731 0.01433 0.35952 A1 -0.00173 -0.00106 0.00314 -0.00437 0.01484 A2 -0.00202 -0.00964 0.00244 -0.00464 0.01574 A3 0.00394 0.10472 -0.02596 0.03284 -0.10089 A4 0.00139 -0.00227 -0.00049 -0.00122 0.00344 A5 -0.00037 0.00668 -0.00059 0.00020 -0.00195 A6 0.00026 -0.00059 -0.00024 -0.00053 0.00097 A7 0.03896 -0.01272 0.00517 0.01507 -0.03211 A8 -0.00047 0.62142 -0.12019 0.11675 -0.37680 A9 0.04606 0.66941 -0.11932 0.13896 -0.41909 A10 -0.01383 0.01863 -0.00341 0.00218 -0.00720 A11 0.00421 0.22326 -0.05290 0.04786 -0.12247 A12 0.00391 -0.03235 0.00053 0.00253 -0.00878 A13 -0.00205 0.04267 -0.00114 0.00043 -0.01310 A14 0.00304 0.04429 0.00400 -0.01692 -0.00086 D1 -0.00162 0.04993 -0.00359 0.00590 -0.01902 D2 -0.00008 0.00904 0.00371 -0.00317 0.01012 D3 0.00012 -0.01311 -0.00006 -0.00151 0.00314 D4 0.00182 -0.00455 -0.00004 -0.00016 0.00501 D5 0.00204 0.00004 -0.00065 0.00028 0.00026 D6 -0.04497 0.02496 0.00190 0.00152 0.00265 D7 0.06826 0.31643 -0.05764 0.06371 -0.21176 D8 -0.01958 0.03913 -0.00015 -0.01117 0.02700 D9 0.00078 0.00134 0.00312 0.00005 -0.00016 D10 0.02610 0.39892 -0.05153 0.06278 -0.19841 D11 -0.00205 -0.01113 -0.00504 0.00002 0.00029 D12 -0.00409 0.00805 -0.00094 0.01076 0.00082 D13 -0.00083 -0.02323 0.00334 -0.01910 0.01207 A1 A2 A3 A4 A5 A1 0.25305 A2 0.11141 0.28065 A3 -0.01204 0.02062 0.29320 A4 -0.00179 -0.00072 -0.01973 0.26547 A5 -0.00342 -0.00389 0.01701 0.09257 0.26321 A6 0.00473 0.02326 0.13805 -0.02199 0.00611 A7 -0.01155 -0.01910 0.01573 0.00620 0.00217 A8 0.14802 0.14938 -1.27493 0.03278 -0.05507 A9 0.15990 0.12031 -1.49903 0.02758 -0.07205 A10 -0.00119 -0.00155 -0.01395 -0.00420 0.00143 A11 0.04580 0.05253 -0.38049 0.00117 -0.02098 A12 0.00238 0.00283 -0.01513 -0.00079 -0.00021 A13 -0.00223 -0.00341 -0.01067 0.00067 0.00086 A14 -0.00016 0.00038 0.00811 -0.00053 -0.00035 D1 -0.01997 -0.05268 -0.13670 -0.00283 -0.00187 D2 0.03012 -0.03725 -0.06729 -0.00197 0.00174 D3 0.00213 0.00220 0.00168 -0.01311 -0.05072 D4 -0.00853 -0.00423 0.02676 0.04830 0.01858 D5 0.00518 -0.01041 -0.03373 -0.00455 0.00402 D6 0.00236 0.00063 -0.02233 0.00108 0.00503 D7 0.08117 0.02732 -0.76460 -0.00427 -0.01275 D8 0.00917 -0.05063 -0.19540 0.00703 0.00733 D9 0.00073 0.00006 -0.00867 0.00032 0.00048 D10 0.08904 0.04323 -0.93898 0.01109 -0.03318 D11 -0.00045 0.00055 0.00686 0.00094 0.00039 D12 -0.00046 0.00297 -0.02879 -0.00172 -0.00256 D13 -0.00264 -0.00921 0.01038 0.00276 0.00537 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00109 9.31293 A8 -0.00597 -8.88379 3.38407 A9 -0.00822 0.33695 -5.81949 -4.85385 A10 -0.00103 -0.04398 -0.01368 -0.01695 0.19490 A11 -0.00471 0.07240 -1.66262 -1.30523 -0.01340 A12 0.00032 -0.00836 -0.06772 -0.08278 -0.00679 A13 0.00083 0.00507 -0.03777 -0.06640 -0.00129 A14 -0.00058 -0.02618 -0.01040 -0.02918 -0.00229 D1 -0.00057 -0.01586 -0.34209 -0.26005 -0.00280 D2 0.00121 0.00460 0.14476 0.26798 0.00102 D3 -0.00897 0.02139 0.06103 0.02666 -0.00692 D4 -0.00437 -0.01331 0.08670 0.13202 -0.00582 D5 -0.02721 0.00313 -0.01547 -0.01150 0.00024 D6 -0.00092 -0.11521 0.06011 -0.15139 0.06568 D7 -0.00130 0.37418 -3.12484 -2.67793 -0.08034 D8 0.00437 0.23975 -0.06066 0.16910 0.04810 D9 0.00005 -0.11808 0.11017 -0.05392 -0.00538 D10 -0.00194 0.25404 -3.07770 -2.68368 -0.04185 D11 -0.00023 -0.02592 0.04576 0.01484 -0.02624 D12 0.00072 -0.03169 -0.12680 -0.24681 -0.00077 D13 0.00103 0.04088 0.27618 0.28040 0.00543 A11 A12 A13 A14 D1 A11 0.26419 A12 0.12271 0.29740 A13 -0.00491 0.00596 0.26250 A14 -0.01329 -0.02223 0.09020 0.26319 D1 -0.05930 -0.00286 -0.00073 0.00071 0.15026 D2 0.01031 0.00056 0.00250 -0.00221 0.11292 D3 0.00780 -0.00062 0.00203 0.00276 0.00150 D4 0.03305 0.00078 -0.00318 -0.00245 0.00355 D5 -0.00430 0.00017 -0.00010 -0.00073 0.01670 D6 0.02783 -0.00794 0.01230 0.00222 -0.00355 D7 -1.01326 -0.03276 -0.01899 -0.03782 -0.12799 D8 -0.16733 -0.02590 0.03088 -0.04182 0.05977 D9 -0.01020 0.01749 0.00044 0.00068 -0.00185 D10 -0.83966 -0.06981 -0.00497 -0.05225 -0.11338 D11 0.03588 0.02738 -0.00401 0.00452 0.00014 D12 -0.12019 0.00379 -0.02147 -0.05118 -0.00317 D13 0.03182 0.01065 0.05466 0.01387 0.00609 D2 D3 D4 D5 D6 D2 0.21927 D3 -0.00395 0.15127 D4 -0.00674 -0.03174 0.13476 D5 0.03728 -0.01972 -0.01516 0.09903 D6 0.00353 0.00026 -0.00262 -0.00005 0.88843 D7 0.26605 -0.07572 -0.00028 -0.00981 -0.92070 D8 0.17913 -0.00864 -0.00330 -0.00253 0.26011 D9 0.00121 0.00081 -0.00327 -0.00104 0.22551 D10 0.19457 0.01427 0.06183 -0.00767 -0.02056 D11 -0.00051 -0.00032 -0.00062 -0.00171 0.00289 D12 0.00254 0.00190 0.00223 -0.00015 -0.00766 D13 0.00990 -0.00167 -0.00611 -0.00030 0.00766 D7 D8 D9 D10 D11 D7 0.07467 D8 0.28488 0.94477 D9 -0.23285 -0.13603 0.26515 D10 -1.23734 0.53755 -0.00469 -0.88813 D11 0.01032 -0.00048 0.00340 -0.04894 0.09900 D12 -0.05843 0.04983 -0.00411 -0.06550 -0.01550 D13 0.19840 0.13438 0.00409 0.30617 -0.01963 D12 D13 D12 0.14086 D13 -0.03777 0.16016 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.31050 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04808 -0.00007 -0.00039 0.00901 0.00862 2.05670 B2 2.04752 0.00003 0.00018 -0.00523 -0.00505 2.04247 B3 2.84208 -0.00010 -0.00014 -0.00505 -0.00519 2.83689 B4 2.48922 0.00014 0.00013 0.00391 0.00404 2.49327 B5 2.02385 0.00035 0.00097 -0.01464 -0.01367 2.01018 B6 2.02978 -0.00014 -0.00046 0.00828 0.00783 2.03760 B7 2.03304 0.00000 -0.00006 0.00266 0.00260 2.03565 B8 5.93279 0.00002 0.00020 -0.01999 -0.01979 5.91301 B9 5.10844 0.00005 0.00000 -0.02314 -0.02314 5.08531 B10 2.48920 0.00018 0.00017 0.00360 0.00377 2.49297 B11 2.02413 -0.00006 -0.00005 -0.00148 -0.00153 2.02259 B12 2.84207 -0.00011 -0.00013 -0.00523 -0.00536 2.83671 B13 2.03305 0.00000 -0.00009 0.00310 0.00301 2.03606 B14 2.04805 0.00003 0.00018 -0.00502 -0.00485 2.04321 B15 2.04755 -0.00007 -0.00040 0.00953 0.00913 2.05668 A1 1.88698 0.00000 0.00008 0.00242 0.00250 1.88948 A2 1.93466 0.00002 0.00007 0.00294 0.00301 1.93767 A3 2.14333 0.00004 0.00009 -0.00026 -0.00017 2.14317 A4 2.12831 -0.00005 -0.00013 -0.00065 -0.00078 2.12753 A5 2.13092 -0.00003 0.00001 -0.00187 -0.00186 2.12906 A6 2.03711 0.00000 0.00001 0.00050 0.00051 2.03763 A7 1.88376 -0.00015 -0.00009 0.00504 0.00495 1.88871 A8 1.54537 0.00022 -0.00002 0.00393 0.00392 1.54928 A9 1.54532 0.00016 0.00000 0.00382 0.00382 1.54913 A10 1.36321 0.00006 0.00004 0.00563 0.00567 1.36887 A11 2.14342 0.00005 0.00002 0.00064 0.00066 2.14408 A12 2.09243 0.00001 -0.00001 -0.00031 -0.00032 2.09211 A13 1.94261 0.00004 0.00007 0.00438 0.00445 1.94706 A14 1.93471 0.00004 0.00009 0.00232 0.00241 1.93712 D1 2.13369 0.00020 0.00041 0.01297 0.01338 2.14707 D2 0.67935 -0.00011 -0.00027 -0.00413 -0.00440 0.67494 D3 -0.15165 -0.00004 0.00003 -0.00741 -0.00738 -0.15902 D4 2.99909 0.00012 0.00024 0.00402 0.00426 3.00335 D5 2.98763 0.00002 0.00011 -0.00183 -0.00172 2.98590 D6 1.14654 -0.00002 0.00002 0.00093 0.00095 1.14749 D7 1.15733 0.00006 0.00006 0.00126 0.00131 1.15865 D8 -0.96808 0.00009 0.00008 0.00118 0.00126 -0.96682 D9 1.18062 -0.00001 0.00001 -0.00070 -0.00070 1.17993 D10 1.15731 0.00008 0.00007 0.00118 0.00125 1.15856 D11 -1.82565 -0.00002 -0.00006 0.00283 0.00277 -1.82288 D12 -3.50289 0.00012 0.00017 0.00827 0.00844 -3.49445 D13 0.67934 -0.00020 -0.00032 -0.00514 -0.00546 0.67389 Item Value Threshold Pt 41 Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.023137 0.001800 NO RMS Displacement 0.006913 0.001200 NO Predicted change in energy= 6.413234D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.088356( 1) 3 3 H 1 1.080830( 2) 2 108.259( 16) 4 4 C 1 1.501218( 3) 3 111.020( 17) 2 123.018( 30) 0 5 5 C 4 1.319379( 4) 1 122.794( 18) 3 38.671( 31) 0 6 6 H 5 1.063741( 5) 4 121.899( 19) 1 -9.111( 32) 0 7 7 H 5 1.078252( 6) 4 121.986( 20) 1 172.079( 33) 0 8 8 H 4 1.077218( 7) 1 116.747( 21) 5 171.080( 34) 0 9 9 H 5 3.129028( 8) 4 108.215( 22) 1 65.746( 35) 0 10 10 C 5 2.691028( 9) 4 88.767( 23) 1 66.386( 36) 0 11 11 C 10 1.319222( 10) 5 88.759( 24) 4 -55.395( 37) 0 12 12 H 10 1.070310( 11) 5 78.431( 25) 4 67.605( 38) 0 13 13 C 11 1.501122( 12) 10 122.847( 26) 5 66.381( 39) 0 14 14 H 11 1.077434( 13) 10 119.869( 27) 5 -104.443( 40) 0 15 15 H 13 1.081219( 14) 11 111.558( 28) 10 -200.217( 41) 0 16 16 H 13 1.088347( 15) 11 110.989( 29) 10 38.611( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.088356 3 1 0 1.026410 0.000000 -0.338638 4 6 0 -0.750616 1.174999 -0.556425 5 6 0 -0.575420 1.617133 -1.787110 6 1 0 0.208975 1.255486 -2.407981 7 1 0 -1.206699 2.379061 -2.215572 8 1 0 -1.556803 1.563383 0.043258 9 1 0 -1.568025 -0.590442 -3.770078 10 6 0 -1.626588 -0.685055 -2.701775 11 6 0 -0.718454 -1.342526 -2.006525 12 1 0 -2.476710 -0.230881 -2.236391 13 6 0 -0.684956 -1.342968 -0.505777 14 1 0 0.124679 -1.786429 -2.509458 15 1 0 -0.122525 -2.182489 -0.121189 16 1 0 -1.691364 -1.382774 -0.093396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088356 0.000000 3 H 1.080830 1.757791 0.000000 4 C 1.501218 2.156236 2.141466 0.000000 5 C 2.477900 3.348811 2.697972 1.319379 0.000000 6 H 2.723653 3.720791 2.554726 2.086996 1.063741 7 H 3.467681 4.246410 3.764252 2.100130 1.078252 8 H 2.206733 2.441317 3.043518 1.077218 2.077558 9 H 4.125629 5.139233 4.342177 3.756662 3.129028 10 C 3.227177 4.180931 3.618303 2.971473 2.691028 11 C 2.518868 3.449181 2.762024 2.905471 2.971226 12 H 3.344973 4.152270 3.990818 2.788940 2.689222 13 C 1.590138 2.194080 2.181805 2.519332 3.227384 14 H 3.082897 4.018848 2.952441 3.653839 3.549107 15 H 2.189283 2.498254 2.476004 3.443350 4.173432 16 H 2.186664 2.483810 3.059167 2.764345 3.621248 6 7 8 9 10 6 H 0.000000 7 H 1.817574 0.000000 8 H 3.036666 2.426977 0.000000 9 H 2.901808 3.371201 4.379569 0.000000 10 C 2.687248 3.130735 3.549020 1.074083 0.000000 11 C 2.787644 3.759295 3.653594 2.097027 1.319222 12 H 3.074351 2.902612 3.043422 1.818568 1.070310 13 C 3.342073 4.129057 3.083574 3.464357 2.478291 14 H 3.044774 4.382949 4.534863 2.425859 2.077726 15 H 4.142340 5.135136 4.014443 4.235384 3.341248 16 H 3.991115 4.346255 2.952392 3.763110 2.700860 11 12 13 14 15 11 C 0.000000 12 H 2.092859 0.000000 13 C 1.501122 2.728029 0.000000 14 H 1.077434 3.043275 2.206106 0.000000 15 H 2.148293 3.718205 1.081219 2.433476 0.000000 16 H 2.146680 2.556571 1.088347 3.049312 1.761128 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.259 H2-C1-C4=111.7556 H3-C1-C4=111.0204 C1-C4-C5=122.7944 C4-C5-H6=121.8986 C4-C5-H7=121.9859 H6-C5-H7=116.1055 C1-C4-H8=116.7475 C5-C4-H8=119.8565 C4-C5-H9=108.2151 H6-C5-H9= 67.9245 H7-C5-H9= 93.4967 C4-C5-C10= 88.7675 H6-C5-C10= 78.393 H7-C5-C10=103.932 H9-C5-C10= 19.4577 C5-C10-C11= 88.7588 C5-C10-H12= 78.4307 C11-C10-H12=121.9445 C10-C11-C13=122.8466 C10-C11-H14=119.8688 C13-C11-H14=116.6852 C11-C13-H15=111.5582 C11-C13-H16=110.9889 H15-C13-H16=108.5326 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766298 1.220146 -0.212607 2 1 0 -1.236382 2.117224 0.185880 3 1 0 -0.814208 1.263451 -1.291506 4 6 0 -1.420137 -0.027819 0.305789 5 6 0 -1.311616 -1.195465 -0.298849 6 1 0 -0.872922 -1.290444 -1.263251 7 1 0 -1.679034 -2.105873 0.147009 8 1 0 -1.869134 0.030255 1.283248 9 1 0 1.679395 -2.101748 -0.146132 10 6 0 1.312485 -1.195023 0.297581 11 6 0 1.420183 -0.026957 -0.306051 12 1 0 0.871789 -1.292441 1.268076 13 6 0 0.766030 1.220765 0.212255 14 1 0 1.869361 0.032476 -1.283584 15 1 0 1.233848 2.109937 -0.187187 16 1 0 0.813408 1.263280 1.298739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923743 3.6625586 2.3283264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1684144347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.674459293 A.U. after 10 cycles Convg = 0.4604D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002073223 -0.004489375 0.000134498 2 1 0.000019901 0.000501750 -0.003531890 3 1 0.001812529 0.000421821 -0.000527875 4 6 -0.000435394 0.004412263 0.000531450 5 6 -0.001007202 0.016300757 0.011281748 6 1 0.003992874 -0.000994220 -0.003320835 7 1 0.002435166 -0.000708202 0.002173162 8 1 0.001000056 -0.000147594 -0.000215305 9 1 -0.000397801 -0.001730620 -0.000449365 10 6 -0.002454471 -0.015612235 -0.004446856 11 6 -0.000871570 -0.002494825 -0.003317496 12 1 -0.000514560 -0.000296181 -0.000326329 13 6 -0.003761935 0.006605330 0.002294065 14 1 -0.000989197 0.000028566 0.000514854 15 1 0.000126242 -0.001341678 0.000663665 16 1 0.003118583 -0.000455555 -0.001457489 ------------------------------------------------------------------- Cartesian Forces: Max 0.016300757 RMS 0.004245135 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.003532( 1) 3 H 1 0.001887( 2) 2 -0.000041( 16) 4 C 1 0.001216( 3) 3 -0.000399( 17) 2 -0.000980( 30) 0 5 C 4 -0.003644( 4) 1 -0.010431( 18) 3 -0.000003( 31) 0 6 H 5 0.005221( 5) 4 0.001269( 19) 1 -0.000945( 32) 0 7 H 5 -0.002790( 6) 4 -0.001113( 20) 1 0.003030( 33) 0 8 H 4 -0.000922( 7) 1 -0.000276( 21) 5 0.000814( 34) 0 9 H 5 0.001632( 8) 4 -0.004505( 22) 1 -0.001875( 35) 0 10 C 5 0.015760( 9) 4 -0.008267( 23) 1 -0.008713( 36) 0 11 C 10 -0.003490( 10) 5 -0.009829( 24) 4 0.008559( 37) 0 12 H 10 0.000141( 11) 5 0.001226( 25) 4 0.000531( 38) 0 13 C 11 0.001487( 12) 10 -0.009885( 26) 5 -0.007773( 39) 0 14 H 11 -0.001026( 13) 10 0.000205( 27) 5 -0.000752( 40) 0 15 H 13 0.001343( 14) 11 0.000380( 28) 10 -0.001227( 41) 0 16 H 13 -0.003419( 15) 11 -0.000358( 29) 10 0.001111( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015759935 RMS 0.004809966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.40134 B2 -0.00013 0.39379 B3 0.00256 0.00422 0.51012 B4 0.00743 -0.00075 0.05169 0.58972 B5 -0.03162 0.02168 0.00410 -0.00813 0.45720 B6 0.01754 -0.01248 -0.00169 0.01425 -0.02890 B7 0.00701 -0.00498 0.00756 0.00860 -0.01230 B8 0.00200 0.00028 -0.00221 -0.00357 -0.01061 B9 0.02384 -0.01437 -0.03358 0.06361 -0.02289 B10 0.00469 -0.00071 -0.01510 -0.00344 -0.00885 B11 -0.00482 0.00564 -0.00463 -0.00096 0.00844 B12 -0.00399 0.00143 -0.03845 -0.02096 0.00102 B13 0.00649 -0.00540 0.00136 0.00344 -0.01298 B14 -0.00621 0.00454 -0.00454 -0.00006 0.01863 B15 0.01245 -0.00596 0.00024 0.00583 -0.03702 A1 0.00590 0.01929 -0.02287 -0.03119 -0.00593 A2 -0.01066 0.01467 0.01489 -0.01518 -0.00077 A3 -0.00068 0.00055 0.07525 0.17107 0.03265 A4 -0.00404 0.00391 0.00067 0.03118 0.00725 A5 -0.00132 0.00171 0.01216 0.03257 -0.01525 A6 -0.00234 0.00506 0.04097 -0.03846 -0.00203 A7 -0.01888 0.02949 -0.02997 -0.09194 -0.00080 A8 -0.03550 0.00477 -0.02987 0.36916 0.17451 A9 -0.06041 0.04041 -0.11776 0.12770 0.14600 A10 0.00411 -0.00205 0.00729 -0.00698 -0.00488 A11 -0.01907 0.01262 -0.07316 0.00382 0.04626 A12 0.00147 -0.00119 -0.00088 0.00263 0.00014 A13 0.00169 -0.00211 0.01567 -0.00677 0.00173 A14 -0.00304 0.00275 0.00268 -0.00101 -0.00004 D1 0.00746 0.00015 0.01224 -0.01356 0.00018 D2 -0.00891 0.00269 0.00040 -0.04663 -0.00390 D3 -0.00328 0.00280 -0.00949 0.01670 0.01911 D4 0.00764 -0.00336 0.00485 -0.00466 -0.01961 D5 0.00031 -0.00003 -0.00319 0.01106 0.00023 D6 0.00628 -0.00316 0.00468 -0.01189 -0.00538 D7 -0.04732 0.02560 0.02969 0.10368 0.08502 D8 -0.00777 0.00180 0.07007 -0.09097 -0.00202 D9 0.00017 0.00053 -0.00200 -0.00242 -0.00413 D10 -0.03183 0.01813 -0.02858 0.00220 0.08764 D11 0.00076 -0.00152 0.00219 -0.00157 0.00016 D12 0.00450 -0.00377 0.02675 0.02550 -0.00237 D13 -0.00261 0.00130 0.00757 -0.03824 0.00629 B6 B7 B8 B9 B10 B6 0.40950 B7 0.00727 0.39028 B8 0.00513 -0.00323 0.13414 B9 0.01727 0.01137 -0.04264 0.22975 B10 0.00863 0.00207 -0.01047 0.07326 0.59750 B11 -0.00391 -0.00102 0.00702 -0.00694 0.00313 B12 -0.00173 0.00070 -0.00212 -0.03484 0.04571 B13 0.00655 0.00116 -0.00427 0.01375 0.00962 B14 -0.00932 -0.00313 -0.00200 -0.00515 0.00253 B15 0.01921 0.00748 0.00727 0.01695 0.00502 A1 0.00081 0.00251 -0.00510 -0.00452 -0.01014 A2 -0.00036 0.00834 -0.00414 -0.00421 -0.00365 A3 -0.00820 -0.02707 0.01548 0.07342 0.00801 A4 -0.02221 0.00353 -0.00387 -0.01072 -0.01091 A5 0.00025 -0.00274 -0.00285 -0.00891 -0.00927 A6 -0.00003 0.00076 0.00074 -0.00278 -0.00061 A7 0.00032 -0.00641 0.87057 -0.13450 -0.08449 A8 -0.07947 -0.02014 -0.77184 0.58234 0.21301 A9 -0.06557 -0.02815 0.10219 0.47966 0.24375 A10 0.00331 0.00235 0.00121 0.04241 -0.02922 A11 -0.01958 -0.00677 0.01247 0.07865 0.20904 A12 0.00040 0.00077 -0.00149 0.00255 0.04263 A13 -0.00097 0.00058 -0.00352 -0.00760 -0.01126 A14 -0.00038 -0.00125 -0.00406 -0.00575 -0.00307 D1 0.00257 0.00057 0.00024 -0.00632 0.02688 D2 -0.00074 -0.00187 -0.00237 0.01112 -0.01316 D3 0.00657 -0.00037 0.00734 -0.04490 0.00763 D4 -0.00208 0.00112 -0.00451 0.02875 0.00371 D5 -0.00019 0.00607 0.00036 -0.00065 0.00047 D6 0.00329 0.00530 -0.02603 0.01300 0.04980 D7 -0.04613 -0.02117 0.07230 0.20029 -0.06051 D8 -0.00467 -0.00144 0.00177 -0.02039 -0.09468 D9 0.00098 -0.00085 -0.00184 -0.00337 0.03305 D10 -0.04342 -0.01502 0.06196 0.18145 0.10073 D11 -0.00022 0.00064 0.00749 -0.00825 0.00005 D12 0.00319 0.00213 -0.00133 -0.00381 -0.01422 D13 -0.00624 -0.00169 -0.00134 0.01463 -0.03294 B11 B12 B13 B14 B15 B11 0.39805 B12 -0.00289 0.51685 B13 -0.00121 0.00710 0.38940 B14 0.00102 0.00114 -0.00177 0.39636 B15 -0.00266 0.00382 0.00707 -0.00314 0.40458 A1 -0.00169 0.02148 0.00030 -0.00213 0.00443 A2 -0.00217 0.00678 0.00067 -0.00344 0.00899 A3 0.00375 -0.08236 -0.00256 0.01451 -0.01500 A4 0.00213 0.00433 -0.00253 0.00118 -0.00304 A5 -0.00011 0.00498 -0.00081 0.00066 -0.00240 A6 0.00047 -0.00022 -0.00062 0.00000 -0.00017 A7 0.04209 -0.02469 0.00147 0.02144 -0.04142 A8 -0.00109 -0.12256 -0.02734 0.04414 -0.03584 A9 0.04713 -0.08057 -0.02854 0.06985 -0.08343 A10 -0.01461 0.00830 -0.00084 -0.00068 0.00118 A11 0.00440 0.03094 -0.02947 0.02992 -0.03597 A12 0.00351 -0.04050 0.00220 0.00079 -0.00320 A13 -0.00197 0.04505 -0.00156 0.00084 -0.01455 A14 0.00299 0.04453 0.00405 -0.01701 -0.00075 D1 -0.00304 0.02514 0.00183 0.00011 -0.00104 D2 0.00064 0.03695 -0.00093 0.00123 -0.00596 D3 0.00088 -0.00713 -0.00204 0.00087 -0.00312 D4 0.00048 0.00236 0.00133 -0.00271 0.00818 D5 0.00194 -0.00154 -0.00028 -0.00012 0.00147 D6 -0.04522 0.01989 0.00293 0.00046 0.00610 D7 0.07139 -0.05209 -0.01734 0.03599 -0.05907 D8 -0.01735 0.08472 -0.00947 -0.00146 -0.00423 D9 0.00099 -0.00379 0.00341 0.00006 0.00118 D10 0.02852 0.02811 -0.00979 0.03315 -0.04137 D11 -0.00203 -0.00846 -0.00540 0.00032 -0.00101 D12 -0.00558 -0.00634 0.00331 0.00580 0.01438 D13 0.00152 0.00706 -0.00429 -0.01058 -0.01275 A1 A2 A3 A4 A5 A1 0.26031 A2 0.11678 0.28465 A3 -0.07230 -0.02396 0.79362 A4 0.00000 0.00048 -0.03456 0.26642 A5 -0.00408 -0.00443 0.02256 0.09258 0.26334 A6 0.00476 0.02324 0.13786 -0.02184 0.00616 A7 -0.01683 -0.02353 0.05989 0.00708 0.00344 A8 -0.09167 -0.02795 0.71559 -0.02615 -0.03295 A9 -0.08250 -0.05932 0.51415 -0.03083 -0.04926 A10 -0.00416 -0.00362 0.01069 -0.00547 0.00151 A11 -0.01632 0.00652 0.13540 -0.01386 -0.01516 A12 -0.00007 0.00109 0.00515 -0.00167 -0.00008 A13 -0.00150 -0.00288 -0.01676 0.00090 0.00081 A14 -0.00006 0.00046 0.00730 -0.00054 -0.00037 D1 -0.02732 -0.05788 -0.07581 -0.00561 -0.00154 D2 0.03879 -0.03095 -0.13925 0.00065 0.00112 D3 0.00372 0.00325 -0.01141 -0.01220 -0.05068 D4 -0.00569 -0.00190 0.00307 0.04806 0.01798 D5 0.00472 -0.01074 -0.02989 -0.00474 0.00404 D6 0.00084 -0.00046 -0.00969 0.00054 0.00512 D7 -0.03911 -0.06225 0.23470 -0.03146 -0.00079 D8 0.02286 -0.04087 -0.30888 0.01192 0.00661 D9 -0.00102 -0.00128 0.00590 0.00003 0.00070 D10 -0.03166 -0.04654 0.06370 -0.01669 -0.02136 D11 0.00040 0.00118 -0.00021 0.00116 0.00032 D12 -0.00443 0.00029 0.00400 -0.00372 -0.00257 D13 0.00607 -0.00316 -0.06168 0.00651 0.00515 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00169 9.32623 A8 -0.00670 -8.70776 11.30171 A9 -0.00863 0.52009 2.18846 3.24821 A10 -0.00119 -0.04411 0.08423 0.08081 0.19668 A11 -0.00483 0.11907 0.38947 0.77084 0.01171 A12 0.00024 -0.00774 0.01291 -0.00187 -0.00550 A13 0.00084 0.00475 -0.06196 -0.09075 -0.00164 A14 -0.00059 -0.02639 -0.01365 -0.03255 -0.00230 D1 -0.00087 -0.01468 -0.10007 -0.01755 0.00123 D2 0.00137 0.00034 -0.14137 -0.02028 -0.00304 D3 -0.00882 0.02247 0.00902 -0.02473 -0.00812 D4 -0.00462 -0.01943 -0.00766 0.03439 -0.00600 D5 -0.02723 0.00316 -0.00021 0.00376 0.00051 D6 -0.00097 -0.11481 0.11038 -0.10093 0.06648 D7 -0.00100 0.47285 0.85046 1.34830 -0.03372 D8 0.00484 0.23628 -0.51181 -0.28364 0.04090 D9 0.00009 -0.11615 0.16818 0.00510 -0.00482 D10 -0.00177 0.35091 0.91096 1.35492 0.00546 D11 -0.00022 -0.02650 0.01765 -0.01356 -0.02660 D12 0.00042 -0.03322 0.00345 -0.11748 0.00193 D13 0.00151 0.04145 -0.01019 -0.00546 0.00018 A11 A12 A13 A14 D1 A11 0.79617 A12 0.14348 0.29837 A13 -0.01115 0.00569 0.26258 A14 -0.01415 -0.02225 0.09021 0.26320 D1 0.00297 0.00013 -0.00157 0.00068 0.15954 D2 -0.06361 -0.00261 0.00343 -0.00212 0.10323 D3 -0.00543 -0.00143 0.00224 0.00275 -0.00110 D4 0.00814 0.00033 -0.00299 -0.00235 0.00247 D5 -0.00038 0.00037 -0.00016 -0.00073 0.01731 D6 0.04078 -0.00734 0.01213 0.00221 -0.00169 D7 0.01820 0.00644 -0.03089 -0.03961 -0.01107 D8 -0.28353 -0.03131 0.03242 -0.04173 0.04304 D9 0.00491 0.01800 0.00028 0.00064 -0.00037 D10 0.19503 -0.03022 -0.01696 -0.05401 0.00488 D11 0.02860 0.02708 -0.00392 0.00453 -0.00074 D12 -0.08693 0.00567 -0.02197 -0.05117 0.00279 D13 -0.04163 0.00687 0.05570 0.01389 -0.00577 D2 D3 D4 D5 D6 D2 0.23008 D3 -0.00157 0.15215 D4 -0.00423 -0.03208 0.13761 D5 0.03666 -0.01989 -0.01521 0.09907 D6 0.00156 -0.00025 -0.00291 0.00007 0.88880 D7 0.12468 -0.09937 -0.05206 -0.00249 -0.89624 D8 0.19690 -0.00411 -0.00073 -0.00362 0.25674 D9 -0.00075 0.00058 -0.00424 -0.00095 0.22583 D10 0.05225 -0.00998 0.01078 -0.00026 0.00414 D11 0.00052 -0.00012 -0.00031 -0.00176 0.00271 D12 -0.00315 -0.00001 0.00258 0.00024 -0.00649 D13 0.02180 0.00187 -0.00566 -0.00108 0.00531 D7 D8 D9 D10 D11 D7 2.08185 D8 0.06555 0.97506 D9 -0.20302 -0.13889 0.26562 D10 0.77425 0.31600 0.02510 1.12836 D11 -0.00374 0.00116 0.00320 -0.06306 0.09910 D12 0.00212 0.03931 -0.00346 -0.00374 -0.01598 D13 0.06222 0.15555 0.00246 0.16795 -0.01858 D12 D13 D12 0.14508 D13 -0.04575 0.17564 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.54118 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05670 -0.00202 -0.00777 -0.00054 -0.00831 2.04839 B2 2.04247 0.00120 0.00457 0.00027 0.00485 2.04732 B3 2.83689 -0.00040 0.00479 0.00005 0.00484 2.84173 B4 2.49327 0.00023 -0.00373 0.00000 -0.00373 2.48953 B5 2.01018 0.00368 0.01222 0.00128 0.01350 2.02368 B6 2.03760 -0.00189 -0.00702 -0.00063 -0.00765 2.02996 B7 2.03565 -0.00071 -0.00236 -0.00011 -0.00247 2.03318 B8 5.91301 0.00309 0.02033 -0.00019 0.02014 5.93315 B9 5.08531 0.00507 0.02288 0.00015 0.02303 5.10834 B10 2.49297 0.00014 -0.00349 0.00006 -0.00343 2.48954 B11 2.02259 0.00042 0.00143 -0.00005 0.00138 2.02397 B12 2.83671 -0.00064 0.00495 0.00007 0.00502 2.84173 B13 2.03606 -0.00072 -0.00273 -0.00014 -0.00287 2.03319 B14 2.04321 0.00107 0.00439 0.00026 0.00465 2.04786 B15 2.05668 -0.00221 -0.00824 -0.00055 -0.00879 2.04789 A1 1.88948 -0.00019 -0.00231 -0.00003 -0.00234 1.88714 A2 1.93767 -0.00028 -0.00280 -0.00001 -0.00281 1.93486 A3 2.14317 0.00002 0.00020 0.00003 0.00023 2.14340 A4 2.12753 0.00027 0.00074 -0.00010 0.00064 2.12817 A5 2.12906 -0.00028 0.00168 0.00008 0.00176 2.13082 A6 2.03763 -0.00023 -0.00049 0.00002 -0.00047 2.03715 A7 1.88871 -0.00104 -0.00493 -0.00009 -0.00502 1.88368 A8 1.54928 0.00193 -0.00384 -0.00005 -0.00390 1.54539 A9 1.54913 0.00191 -0.00375 -0.00004 -0.00380 1.54534 A10 1.36887 0.00070 -0.00532 -0.00012 -0.00544 1.36343 A11 2.14408 0.00002 -0.00054 -0.00005 -0.00059 2.14349 A12 2.09211 0.00023 0.00030 -0.00001 0.00029 2.09239 A13 1.94706 0.00038 -0.00412 -0.00011 -0.00423 1.94283 A14 1.93712 0.00022 -0.00225 0.00000 -0.00225 1.93487 D1 2.14707 0.00095 -0.01238 -0.00012 -0.01250 2.13457 D2 0.67494 -0.00099 0.00381 0.00007 0.00388 0.67882 D3 -0.15902 -0.00056 0.00712 0.00014 0.00725 -0.15177 D4 3.00335 0.00204 -0.00362 -0.00015 -0.00377 2.99958 D5 2.98590 0.00049 0.00187 -0.00001 0.00186 2.98777 D6 1.14749 -0.00056 -0.00085 -0.00003 -0.00088 1.14661 D7 1.15865 0.00018 -0.00117 -0.00002 -0.00119 1.15746 D8 -0.96682 0.00143 -0.00113 -0.00001 -0.00114 -0.96796 D9 1.17993 0.00075 0.00077 -0.00007 0.00070 1.18063 D10 1.15856 0.00047 -0.00111 -0.00001 -0.00112 1.15744 D11 -1.82288 -0.00061 -0.00280 -0.00001 -0.00282 -1.82569 D12 -3.49445 0.00006 -0.00807 -0.00001 -0.00808 -3.50253 D13 0.67389 -0.00093 0.00479 0.00000 0.00479 0.67867 Item Value Threshold Pt 41 Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.023031 0.001800 NO RMS Displacement 0.006773 0.001200 NO Predicted change in energy=-1.409872D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083959( 1) 3 3 H 1 1.083394( 2) 2 108.125( 16) 4 4 C 1 1.503779( 3) 3 110.859( 17) 2 122.302( 30) 0 5 5 C 4 1.317405( 4) 1 122.808( 18) 3 38.893( 31) 0 6 6 H 5 1.070885( 5) 4 121.935( 19) 1 -8.696( 32) 0 7 7 H 5 1.074206( 6) 4 122.087( 20) 1 171.863( 33) 0 8 8 H 4 1.075911( 7) 1 116.720( 21) 5 171.186( 34) 0 9 9 H 5 3.139687( 8) 4 107.927( 22) 1 65.696( 35) 0 10 10 C 5 2.703216( 9) 4 88.544( 23) 1 66.317( 36) 0 11 11 C 10 1.317408( 10) 5 88.541( 24) 4 -55.460( 37) 0 12 12 H 10 1.071041( 11) 5 78.119( 25) 4 67.645( 38) 0 13 13 C 11 1.503777( 12) 10 122.813( 26) 5 66.316( 39) 0 14 14 H 11 1.075916( 13) 10 119.885( 27) 5 -104.605( 40) 0 15 15 H 13 1.083681( 14) 11 111.316( 28) 10 -200.680( 41) 0 16 16 H 13 1.083696( 15) 11 110.860( 29) 10 38.885( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083959 3 1 0 1.029636 0.000000 -0.337036 4 6 0 -0.742492 1.187752 -0.547085 5 6 0 -0.563392 1.639402 -1.771622 6 1 0 0.219721 1.271034 -2.402364 7 1 0 -1.187444 2.404658 -2.194541 8 1 0 -1.544003 1.576965 0.055972 9 1 0 -1.576079 -0.559757 -3.770573 10 6 0 -1.634397 -0.661244 -2.702940 11 6 0 -0.728490 -1.323098 -2.012400 12 1 0 -2.478821 -0.199160 -2.233307 13 6 0 -0.692700 -1.327643 -0.509055 14 1 0 0.110174 -1.769284 -2.517529 15 1 0 -0.137423 -2.177911 -0.130803 16 1 0 -1.695071 -1.369694 -0.099323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083959 0.000000 3 H 1.083394 1.754815 0.000000 4 C 1.503779 2.149966 2.143668 0.000000 5 C 2.478648 3.340568 2.698780 1.317405 0.000000 6 H 2.726748 3.717291 2.556769 2.091614 1.070885 7 H 3.465316 4.235678 3.761403 2.095937 1.074206 8 H 2.207690 2.434650 3.043828 1.075911 2.074994 9 H 4.124872 5.134572 4.346522 3.760257 3.139687 10 C 3.227132 4.177212 3.623785 2.976910 2.703216 11 C 2.516155 3.445101 2.765581 2.907183 2.976850 12 H 3.342436 4.145898 3.993092 2.789572 2.694872 13 C 1.581646 2.186358 2.181436 2.516175 3.227096 14 H 3.079035 4.014127 2.954712 3.654278 3.553759 15 H 2.186159 2.497564 2.479487 3.444864 4.176795 16 H 2.181557 2.479815 3.058855 2.765580 3.623802 6 7 8 9 10 6 H 0.000000 7 H 1.818904 0.000000 8 H 3.041009 2.424256 0.000000 9 H 2.906663 3.379744 4.382813 0.000000 10 C 2.694772 3.139743 3.553778 1.074030 0.000000 11 C 2.789389 3.760316 3.654256 2.095774 1.317408 12 H 3.077691 2.906721 3.044553 1.818835 1.071041 13 C 3.342192 4.125009 3.079077 3.465185 2.478711 14 H 3.044469 4.382913 4.533937 2.424154 2.075008 15 H 4.145209 5.134345 4.014031 4.235101 3.340225 16 H 3.992978 4.346649 2.954613 3.761414 2.698964 11 12 13 14 15 11 C 0.000000 12 H 2.091817 0.000000 13 C 1.503777 2.727040 0.000000 14 H 1.075916 3.041212 2.207627 0.000000 15 H 2.149529 3.717274 1.083681 2.434079 0.000000 16 H 2.143902 2.557011 1.083696 3.044060 1.755128 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1251 H2-C1-C4=111.3342 H3-C1-C4=110.8592 C1-C4-C5=122.8077 C4-C5-H6=121.9351 C4-C5-H7=122.0867 H6-C5-H7=115.976 C1-C4-H8=116.7203 C5-C4-H8=119.8845 C4-C5-H9=107.9272 H6-C5-H9= 67.6623 H7-C5-H9= 93.4942 C4-C5-C10= 88.5443 H6-C5-C10= 78.115 H7-C5-C10=103.9157 H9-C5-C10= 19.3925 C5-C10-C11= 88.5414 C5-C10-H12= 78.1188 C11-C10-H12=121.9419 C10-C11-C13=122.813 C10-C11-H14=119.8852 C13-C11-H14=116.7146 C11-C13-H15=111.3159 C11-C13-H16=110.8598 H15-C13-H16=108.1515 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762000 1.219904 -0.211985 2 1 0 -1.235025 2.110208 0.186226 3 1 0 -0.816659 1.264072 -1.293098 4 6 0 -1.420828 -0.028312 0.306914 5 6 0 -1.318171 -1.194000 -0.298221 6 1 0 -0.872870 -1.291947 -1.267194 7 1 0 -1.683366 -2.101479 0.145662 8 1 0 -1.868747 0.031204 1.283342 9 1 0 1.683791 -2.100984 -0.145752 10 6 0 1.318438 -1.193788 0.298158 11 6 0 1.420819 -0.028027 -0.306889 12 1 0 0.873159 -1.292049 1.267281 13 6 0 0.761758 1.220066 0.212002 14 1 0 1.868757 0.031689 -1.283301 15 1 0 1.234576 2.110029 -0.186461 16 1 0 0.816280 1.264195 1.293426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982804 3.6539515 2.3265104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1998770201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.675037837 A.U. after 10 cycles Convg = 0.4390D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252364 -0.000878011 -0.001996586 2 1 0.000183406 -0.000010975 -0.000297586 3 1 0.000026782 0.000025729 -0.000316581 4 6 0.000608888 0.002518381 0.001709612 5 6 0.004401458 0.012607111 0.006714735 6 1 0.000203822 0.000910680 0.000120152 7 1 0.000861329 0.001616807 0.001143724 8 1 0.000294875 0.000191954 0.000392228 9 1 -0.000582964 -0.002021402 -0.000560443 10 6 -0.003952511 -0.013399586 -0.005135152 11 6 -0.000391966 -0.002871603 -0.001063437 12 1 -0.000273409 -0.000704642 -0.000602241 13 6 -0.000809535 0.002277940 -0.000161466 14 1 -0.000096521 -0.000494621 0.000131389 15 1 -0.000238251 0.000033364 0.000111606 16 1 0.000016962 0.000198875 -0.000189953 ------------------------------------------------------------------- Cartesian Forces: Max 0.013399586 RMS 0.003185059 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000298( 1) 3 H 1 0.000124( 2) 2 -0.000376( 16) 4 C 1 -0.000289( 3) 3 -0.000571( 17) 2 0.000021( 30) 0 5 C 4 -0.001223( 4) 1 -0.007736( 18) 3 -0.000732( 31) 0 6 H 5 -0.000235( 5) 4 0.000841( 19) 1 -0.001393( 32) 0 7 H 5 0.000201( 6) 4 -0.001194( 20) 1 0.003557( 33) 0 8 H 4 0.000070( 7) 1 -0.000382( 21) 5 0.000885( 34) 0 9 H 5 0.001961( 8) 4 -0.005331( 22) 1 -0.001678( 35) 0 10 C 5 0.017389( 9) 4 0.002069( 23) 1 -0.004952( 36) 0 11 C 10 -0.001229( 10) 5 0.000265( 24) 4 0.006916( 37) 0 12 H 10 -0.000353( 11) 5 0.001743( 25) 4 0.000515( 38) 0 13 C 11 -0.000272( 12) 10 -0.007292( 26) 5 -0.003651( 39) 0 14 H 11 0.000068( 13) 10 0.000509( 27) 5 -0.000796( 40) 0 15 H 13 -0.000109( 14) 11 0.000320( 28) 10 -0.000352( 41) 0 16 H 13 -0.000095( 15) 11 -0.000342( 29) 10 -0.000378( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017388982 RMS 0.003675439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 41 Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.40188 B2 -0.00044 0.39396 B3 0.00225 0.00440 0.51029 B4 0.00775 -0.00092 0.05150 0.58989 B5 -0.03260 0.02223 0.00466 -0.00872 0.45896 B6 0.01805 -0.01276 -0.00198 0.01454 -0.02982 B7 0.00720 -0.00508 0.00746 0.00870 -0.01263 B8 0.00220 0.00017 -0.00231 -0.00343 -0.01095 B9 0.02432 -0.01464 -0.03384 0.06393 -0.02373 B10 0.00505 -0.00091 -0.01531 -0.00324 -0.00950 B11 -0.00493 0.00570 -0.00457 -0.00102 0.00862 B12 -0.00426 0.00158 -0.03830 -0.02111 0.00151 B13 0.00668 -0.00551 0.00125 0.00356 -0.01333 B14 -0.00651 0.00471 -0.00438 -0.00025 0.01917 B15 0.01306 -0.00630 -0.00011 0.00620 -0.03812 A1 0.00592 0.01928 -0.02288 -0.03116 -0.00595 A2 -0.01065 0.01466 0.01488 -0.01517 -0.00078 A3 -0.00079 0.00060 0.07525 0.17091 0.03278 A4 -0.00416 0.00398 0.00074 0.03110 0.00746 A5 -0.00143 0.00177 0.01221 0.03249 -0.01506 A6 -0.00239 0.00509 0.04100 -0.03849 -0.00194 A7 -0.01915 0.02963 -0.02983 -0.09211 -0.00033 A8 -0.03548 0.00474 -0.03008 0.36889 0.17426 A9 -0.06036 0.04036 -0.11797 0.12745 0.14571 A10 0.00433 -0.00217 0.00718 -0.00683 -0.00526 A11 -0.01922 0.01269 -0.07314 0.00364 0.04645 A12 0.00147 -0.00119 -0.00089 0.00263 0.00013 A13 0.00165 -0.00209 0.01569 -0.00680 0.00180 A14 -0.00307 0.00277 0.00269 -0.00103 0.00001 D1 0.00740 0.00018 0.01225 -0.01363 0.00026 D2 -0.00901 0.00275 0.00046 -0.04669 -0.00371 D3 -0.00347 0.00290 -0.00939 0.01657 0.01944 D4 0.00794 -0.00353 0.00470 -0.00445 -0.02012 D5 0.00033 -0.00004 -0.00320 0.01107 0.00019 D6 0.00644 -0.00324 0.00460 -0.01178 -0.00564 D7 -0.04771 0.02580 0.02980 0.10329 0.08559 D8 -0.00791 0.00188 0.07017 -0.09103 -0.00175 D9 0.00029 0.00046 -0.00205 -0.00233 -0.00434 D10 -0.03199 0.01821 -0.02859 0.00197 0.08781 D11 0.00075 -0.00152 0.00219 -0.00157 0.00016 D12 0.00444 -0.00374 0.02675 0.02543 -0.00229 D13 -0.00269 0.00135 0.00764 -0.03825 0.00645 B6 B7 B8 B9 B10 B6 0.40997 B7 0.00744 0.39034 B8 0.00532 -0.00316 0.13417 B9 0.01771 0.01152 -0.04252 0.23009 B10 0.00896 0.00219 -0.01033 0.07358 0.59774 B11 -0.00401 -0.00106 0.00698 -0.00703 0.00306 B12 -0.00197 0.00061 -0.00223 -0.03509 0.04554 B13 0.00673 0.00122 -0.00420 0.01392 0.00975 B14 -0.00960 -0.00323 -0.00210 -0.00540 0.00233 B15 0.01979 0.00768 0.00748 0.01747 0.00543 A1 0.00083 0.00251 -0.00511 -0.00453 -0.01013 A2 -0.00035 0.00834 -0.00415 -0.00422 -0.00364 A3 -0.00830 -0.02709 0.01560 0.07354 0.00792 A4 -0.02232 0.00349 -0.00390 -0.01081 -0.01099 A5 0.00015 -0.00278 -0.00286 -0.00897 -0.00934 A6 -0.00008 0.00074 0.00073 -0.00281 -0.00064 A7 0.00007 -0.00649 0.87051 -0.13468 -0.08468 A8 -0.07943 -0.02008 -0.77136 0.58301 0.21296 A9 -0.06551 -0.02808 0.10266 0.48033 0.24372 A10 0.00351 0.00242 0.00125 0.04256 -0.02907 A11 -0.01971 -0.00680 0.01257 0.07874 0.20892 A12 0.00040 0.00078 -0.00147 0.00257 0.04263 A13 -0.00101 0.00057 -0.00353 -0.00762 -0.01129 A14 -0.00041 -0.00126 -0.00406 -0.00576 -0.00309 D1 0.00252 0.00055 0.00028 -0.00628 0.02684 D2 -0.00084 -0.00191 -0.00242 0.01102 -0.01323 D3 0.00640 -0.00043 0.00730 -0.04502 0.00750 D4 -0.00180 0.00121 -0.00445 0.02893 0.00392 D5 -0.00017 0.00608 0.00037 -0.00064 0.00048 D6 0.00343 0.00535 -0.02600 0.01309 0.04990 D7 -0.04648 -0.02126 0.07243 0.20034 -0.06080 D8 -0.00480 -0.00149 0.00168 -0.02057 -0.09477 D9 0.00110 -0.00081 -0.00183 -0.00331 0.03314 D10 -0.04356 -0.01505 0.06214 0.18164 0.10060 D11 -0.00022 0.00064 0.00749 -0.00825 0.00005 D12 0.00314 0.00212 -0.00129 -0.00378 -0.01427 D13 -0.00631 -0.00172 -0.00142 0.01450 -0.03299 B11 B12 B13 B14 B15 B11 0.39807 B12 -0.00284 0.51697 B13 -0.00124 0.00700 0.38947 B14 0.00108 0.00130 -0.00188 0.39652 B15 -0.00278 0.00352 0.00728 -0.00348 0.40528 A1 -0.00169 0.02147 0.00030 -0.00213 0.00445 A2 -0.00217 0.00677 0.00067 -0.00344 0.00900 A3 0.00375 -0.08227 -0.00259 0.01450 -0.01507 A4 0.00215 0.00440 -0.00257 0.00124 -0.00318 A5 -0.00009 0.00504 -0.00084 0.00071 -0.00252 A6 0.00048 -0.00019 -0.00064 0.00003 -0.00022 A7 0.04214 -0.02455 0.00137 0.02157 -0.04171 A8 -0.00117 -0.12248 -0.02730 0.04393 -0.03563 A9 0.04705 -0.08050 -0.02850 0.06964 -0.08319 A10 -0.01465 0.00819 -0.00076 -0.00079 0.00141 A11 0.00440 0.03104 -0.02951 0.02994 -0.03607 A12 0.00351 -0.04050 0.00220 0.00078 -0.00319 A13 -0.00196 0.04507 -0.00158 0.00086 -0.01460 A14 0.00300 0.04454 0.00404 -0.01700 -0.00078 D1 -0.00304 0.02518 0.00182 0.00011 -0.00108 D2 0.00066 0.03700 -0.00097 0.00129 -0.00608 D3 0.00091 -0.00703 -0.00211 0.00096 -0.00333 D4 0.00043 0.00220 0.00143 -0.00285 0.00850 D5 0.00194 -0.00155 -0.00028 -0.00013 0.00149 D6 -0.04524 0.01981 0.00298 0.00038 0.00627 D7 0.07142 -0.05185 -0.01746 0.03609 -0.05940 D8 -0.01731 0.08478 -0.00952 -0.00136 -0.00440 D9 0.00097 -0.00386 0.00345 0.00001 0.00131 D10 0.02851 0.02823 -0.00982 0.03314 -0.04145 D11 -0.00203 -0.00846 -0.00540 0.00032 -0.00102 D12 -0.00558 -0.00631 0.00329 0.00581 0.01434 D13 0.00154 0.00709 -0.00432 -0.01052 -0.01285 A1 A2 A3 A4 A5 A1 0.26030 A2 0.11677 0.28465 A3 -0.07223 -0.02392 0.79305 A4 0.00000 0.00048 -0.03459 0.26644 A5 -0.00407 -0.00442 0.02248 0.09260 0.26334 A6 0.00476 0.02324 0.13784 -0.02183 0.00616 A7 -0.01682 -0.02353 0.05981 0.00713 0.00347 A8 -0.09143 -0.02782 0.71379 -0.02632 -0.03327 A9 -0.08226 -0.05920 0.51241 -0.03100 -0.04957 A10 -0.00417 -0.00362 0.01078 -0.00551 0.00149 A11 -0.01624 0.00656 0.13482 -0.01389 -0.01524 A12 -0.00006 0.00109 0.00510 -0.00167 -0.00009 A13 -0.00149 -0.00287 -0.01678 0.00091 0.00081 A14 -0.00006 0.00046 0.00727 -0.00054 -0.00037 D1 -0.02729 -0.05787 -0.07604 -0.00562 -0.00157 D2 0.03878 -0.03096 -0.13921 0.00067 0.00114 D3 0.00373 0.00325 -0.01150 -0.01217 -0.05066 D4 -0.00571 -0.00191 0.00323 0.04801 0.01796 D5 0.00472 -0.01074 -0.02989 -0.00474 0.00404 D6 0.00083 -0.00047 -0.00959 0.00052 0.00511 D7 -0.03899 -0.06219 0.23371 -0.03147 -0.00090 D8 0.02284 -0.04089 -0.30871 0.01197 0.00667 D9 -0.00103 -0.00128 0.00601 0.00002 0.00070 D10 -0.03155 -0.04648 0.06285 -0.01673 -0.02148 D11 0.00040 0.00118 -0.00020 0.00116 0.00032 D12 -0.00440 0.00030 0.00380 -0.00373 -0.00259 D13 0.00604 -0.00318 -0.06148 0.00655 0.00519 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00171 9.32633 A8 -0.00682 -8.70819 11.29622 A9 -0.00874 0.51966 2.18320 3.24316 A10 -0.00120 -0.04419 0.08466 0.08123 0.19674 A11 -0.00485 0.11900 0.38761 0.76905 0.01180 A12 0.00024 -0.00776 0.01276 -0.00201 -0.00549 A13 0.00085 0.00477 -0.06207 -0.09085 -0.00165 A14 -0.00058 -0.02638 -0.01375 -0.03264 -0.00230 D1 -0.00088 -0.01471 -0.10079 -0.01825 0.00126 D2 0.00138 0.00039 -0.14132 -0.02023 -0.00308 D3 -0.00881 0.02254 0.00864 -0.02510 -0.00816 D4 -0.00464 -0.01953 -0.00698 0.03506 -0.00593 D5 -0.02723 0.00315 -0.00019 0.00379 0.00051 D6 -0.00098 -0.11486 0.11078 -0.10054 0.06651 D7 -0.00103 0.47279 0.84719 1.34514 -0.03362 D8 0.00487 0.23638 -0.51138 -0.28323 0.04081 D9 0.00008 -0.11618 0.16858 0.00550 -0.00480 D10 -0.00181 0.35078 0.90826 1.35231 0.00561 D11 -0.00022 -0.02649 0.01767 -0.01354 -0.02661 D12 0.00041 -0.03324 0.00280 -0.11810 0.00195 D13 0.00153 0.04153 -0.00964 -0.00494 0.00011 A11 A12 A13 A14 D1 A11 0.79558 A12 0.14343 0.29837 A13 -0.01118 0.00568 0.26258 A14 -0.01418 -0.02225 0.09021 0.26320 D1 0.00274 0.00011 -0.00158 0.00067 0.15945 D2 -0.06357 -0.00261 0.00344 -0.00212 0.10325 D3 -0.00550 -0.00144 0.00225 0.00276 -0.00112 D4 0.00829 0.00035 -0.00300 -0.00236 0.00252 D5 -0.00038 0.00037 -0.00016 -0.00073 0.01731 D6 0.04088 -0.00733 0.01212 0.00221 -0.00166 D7 0.01720 0.00635 -0.03093 -0.03965 -0.01146 D8 -0.28335 -0.03130 0.03244 -0.04172 0.04311 D9 0.00501 0.01802 0.00028 0.00064 -0.00033 D10 0.19416 -0.03029 -0.01700 -0.05405 0.00455 D11 0.02861 0.02708 -0.00392 0.00453 -0.00074 D12 -0.08713 0.00565 -0.02198 -0.05117 0.00271 D13 -0.04142 0.00688 0.05572 0.01390 -0.00569 D2 D3 D4 D5 D6 D2 0.23010 D3 -0.00153 0.15219 D4 -0.00429 -0.03214 0.13769 D5 0.03666 -0.01989 -0.01520 0.09907 D6 0.00152 -0.00027 -0.00287 0.00007 0.88882 D7 0.12479 -0.09946 -0.05188 -0.00249 -0.89612 D8 0.19692 -0.00403 -0.00086 -0.00363 0.25667 D9 -0.00077 0.00056 -0.00422 -0.00094 0.22583 D10 0.05231 -0.01010 0.01103 -0.00025 0.00429 D11 0.00052 -0.00012 -0.00031 -0.00176 0.00271 D12 -0.00314 -0.00003 0.00263 0.00024 -0.00646 D13 0.02181 0.00194 -0.00577 -0.00108 0.00525 D7 D8 D9 D10 D11 D7 2.08019 D8 0.06591 0.97506 D9 -0.20287 -0.13895 0.26562 D10 0.77275 0.31625 0.02526 1.12708 D11 -0.00373 0.00116 0.00320 -0.06305 0.09910 D12 0.00178 0.03938 -0.00343 -0.00404 -0.01598 D13 0.06260 0.15553 0.00241 0.16824 -0.01858 D12 D13 D12 0.14501 D13 -0.04568 0.17560 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.24883 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04839 -0.00024 -0.00110 0.00021 -0.00089 2.04750 B2 2.04732 0.00013 0.00062 -0.00014 0.00048 2.04780 B3 2.84173 0.00003 0.00051 -0.00035 0.00017 2.84190 B4 2.48953 -0.00005 -0.00041 0.00021 -0.00020 2.48934 B5 2.02368 0.00044 0.00187 -0.00030 0.00157 2.02525 B6 2.02996 -0.00024 -0.00104 0.00019 -0.00085 2.02911 B7 2.03318 -0.00007 -0.00031 0.00008 -0.00024 2.03294 B8 5.93315 -0.00001 -0.00084 0.00061 -0.00022 5.93293 B9 5.10834 0.00004 0.00024 -0.00012 0.00011 5.10845 B10 2.48954 -0.00004 -0.00036 0.00019 -0.00017 2.48938 B11 2.02397 0.00003 0.00013 -0.00004 0.00009 2.02406 B12 2.84173 0.00003 0.00054 -0.00037 0.00016 2.84189 B13 2.03319 -0.00007 -0.00037 0.00010 -0.00027 2.03292 B14 2.04786 0.00012 0.00059 -0.00014 0.00045 2.04831 B15 2.04789 -0.00025 -0.00116 0.00021 -0.00095 2.04694 A1 1.88714 0.00000 -0.00024 0.00020 -0.00004 1.88710 A2 1.93486 -0.00001 -0.00027 0.00017 -0.00011 1.93475 A3 2.14340 0.00001 -0.00004 0.00010 0.00006 2.14346 A4 2.12817 0.00001 0.00005 -0.00004 0.00001 2.12818 A5 2.13082 0.00002 0.00023 -0.00009 0.00014 2.13096 A6 2.03715 0.00000 -0.00003 -0.00001 -0.00004 2.03711 A7 1.88368 -0.00002 0.00001 0.00000 0.00000 1.88369 A8 1.54539 0.00001 -0.00009 0.00009 0.00000 1.54539 A9 1.54534 0.00000 -0.00007 0.00009 0.00002 1.54536 A10 1.36343 -0.00002 -0.00044 0.00029 -0.00015 1.36328 A11 2.14349 -0.00001 -0.00016 0.00012 -0.00004 2.14346 A12 2.09239 0.00000 0.00003 0.00000 0.00003 2.09242 A13 1.94283 -0.00001 -0.00042 0.00033 -0.00009 1.94274 A14 1.93487 0.00000 -0.00020 0.00017 -0.00003 1.93484 D1 2.13457 -0.00003 -0.00129 0.00107 -0.00022 2.13435 D2 0.67882 0.00001 0.00079 -0.00066 0.00012 0.67894 D3 -0.15177 0.00001 0.00032 -0.00021 0.00011 -0.15166 D4 2.99958 -0.00002 -0.00084 0.00061 -0.00023 2.99935 D5 2.98777 0.00000 -0.00021 0.00018 -0.00003 2.98774 D6 1.14661 -0.00002 -0.00013 0.00006 -0.00008 1.14654 D7 1.15746 -0.00001 -0.00019 0.00012 -0.00007 1.15739 D8 -0.96796 0.00002 -0.00017 0.00019 0.00003 -0.96794 D9 1.18063 0.00001 -0.00010 0.00012 0.00003 1.18065 D10 1.15744 -0.00001 -0.00018 0.00012 -0.00006 1.15738 D11 -1.82569 -0.00001 0.00006 -0.00009 -0.00003 -1.82572 D12 -3.50253 -0.00002 -0.00046 0.00037 -0.00009 -3.50262 D13 0.67867 0.00004 0.00088 -0.00065 0.00023 0.67891 Item Value Threshold Pt 41 Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in energy=-1.478255D-06 Optimization completed. -- Optimized point # 41 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = -0.0003 ! ! B2 1.0836 -DE/DX = 0.0001 ! ! B3 1.5039 -DE/DX = -0.0003 ! ! B4 1.3173 -DE/DX = -0.0012 ! ! B5 1.0717 -DE/DX = -0.0002 ! ! B6 1.0738 -DE/DX = 0.0002 ! ! B7 1.0758 -DE/DX = 0.0001 ! ! B8 3.1396 -DE/DX = 0.002 ! ! B9 2.7033 -DE/DX = 0.0174 ! ! B10 1.3173 -DE/DX = -0.0012 ! ! B11 1.0711 -DE/DX = -0.0004 ! ! B12 1.5039 -DE/DX = -0.0003 ! ! B13 1.0758 -DE/DX = 0.0001 ! ! B14 1.0839 -DE/DX = -0.0001 ! ! B15 1.0832 -DE/DX = -0.0001 ! ! A1 108.1228 -DE/DX = -0.0004 ! ! A2 110.8531 -DE/DX = -0.0006 ! ! A3 122.8111 -DE/DX = -0.0077 ! ! A4 121.9358 -DE/DX = 0.0008 ! ! A5 122.0949 -DE/DX = -0.0012 ! ! A6 116.7179 -DE/DX = -0.0004 ! ! A7 107.9274 -DE/DX = -0.0053 ! ! A8 88.5444 -DE/DX = 0.0021 ! ! A9 88.5426 -DE/DX = 0.0003 ! ! A10 78.1103 -DE/DX = 0.0017 ! ! A11 122.811 -DE/DX = -0.0073 ! ! A12 119.887 -DE/DX = 0.0005 ! ! A13 111.3106 -DE/DX = 0.0003 ! ! A14 110.8583 -DE/DX = -0.0003 ! ! D1 122.2893 -DE/DX = 0.0 ! ! D2 38.9005 -DE/DX = -0.0007 ! ! D3 -8.6897 -DE/DX = -0.0014 ! ! D4 171.8502 -DE/DX = 0.0036 ! ! D5 171.1848 -DE/DX = 0.0009 ! ! D6 65.6917 -DE/DX = -0.0017 ! ! D7 66.3134 -DE/DX = -0.005 ! ! D8 -55.4586 -DE/DX = 0.0069 ! ! D9 67.6464 -DE/DX = 0.0005 ! ! D10 66.3129 -DE/DX = -0.0037 ! ! D11 -104.6062 -DE/DX = -0.0008 ! ! D12 -200.6852 -DE/DX = -0.0004 ! ! D13 38.8986 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.90330 NET REACTION COORDINATE UP TO THIS POINT = 4.09614 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 4 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082069( 1) 3 3 H 1 1.084572( 2) 2 108.090( 16) 4 4 C 1 1.504512( 3) 3 110.788( 17) 2 122.121( 30) 0 5 5 C 4 1.316781( 4) 1 122.888( 18) 3 38.655( 31) 0 6 6 H 5 1.073943( 5) 4 121.942( 19) 1 -8.258( 32) 0 7 7 H 5 1.072462( 6) 4 122.108( 20) 1 172.137( 33) 0 8 8 H 4 1.075300( 7) 1 116.686( 21) 5 171.520( 34) 0 9 9 H 5 3.162697( 8) 4 107.454( 22) 1 65.697( 35) 0 10 10 C 5 2.721459( 9) 4 88.251( 23) 1 66.337( 36) 0 11 11 C 10 1.316800( 10) 5 88.253( 24) 4 -55.419( 37) 0 12 12 H 10 1.071581( 11) 5 77.928( 25) 4 67.800( 38) 0 13 13 C 11 1.504487( 12) 10 122.872( 26) 5 66.340( 39) 0 14 14 H 11 1.075282( 13) 10 119.892( 27) 5 -104.922( 40) 0 15 15 H 13 1.084748( 14) 11 111.237( 28) 10 -201.084( 41) 0 16 16 H 13 1.081632( 15) 11 110.811( 29) 10 38.680( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082069 3 1 0 1.030961 0.000000 -0.336773 4 6 0 -0.739811 1.191260 -0.545104 5 6 0 -0.556265 1.649718 -1.765775 6 1 0 0.227093 1.279123 -2.400095 7 1 0 -1.174836 2.419157 -2.184712 8 1 0 -1.539722 1.580733 0.058819 9 1 0 -1.575442 -0.569265 -3.775761 10 6 0 -1.633647 -0.665143 -2.707585 11 6 0 -0.727406 -1.321979 -2.013859 12 1 0 -2.477683 -0.199107 -2.239932 13 6 0 -0.693982 -1.324332 -0.509746 14 1 0 0.110775 -1.770545 -2.516326 15 1 0 -0.141370 -2.177181 -0.130342 16 1 0 -1.695432 -1.365820 -0.103168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082069 0.000000 3 H 1.084572 1.753851 0.000000 4 C 1.504512 2.148048 2.144326 0.000000 5 C 2.479710 3.337846 2.698686 1.316781 0.000000 6 H 2.729136 3.716611 2.557275 2.093709 1.073943 7 H 3.464900 4.231362 3.759354 2.094110 1.072462 8 H 2.207469 2.432386 3.043620 1.075300 2.073907 9 H 4.130672 5.138540 4.352475 3.772913 3.162697 10 C 3.231444 4.180035 3.628126 2.986888 2.721459 11 C 2.516421 3.444056 2.766243 2.910973 2.986942 12 H 3.346021 4.149006 3.996529 2.797457 2.708288 13 C 1.579654 2.183882 2.181560 2.516258 3.231339 14 H 3.078798 4.011926 2.955000 3.658073 3.564614 15 H 2.185655 2.496005 2.481348 3.446237 4.182336 16 H 2.179586 2.478859 3.058309 2.765353 3.627042 6 7 8 9 10 6 H 0.000000 7 H 1.819745 0.000000 8 H 3.042838 2.422711 0.000000 9 H 2.925428 3.409192 4.396336 0.000000 10 C 2.708703 3.161773 3.564515 1.074049 0.000000 11 C 2.797495 3.771669 3.658085 2.095243 1.316800 12 H 3.086524 2.925024 3.054809 1.819293 1.071581 13 C 3.346607 4.129219 3.078627 3.466116 2.479516 14 H 3.054098 4.395039 4.537243 2.423341 2.074006 15 H 4.151335 5.139534 4.014111 4.234506 3.339960 16 H 3.995960 4.350850 2.955107 3.759899 2.697731 11 12 13 14 15 11 C 0.000000 12 H 2.091751 0.000000 13 C 1.504487 2.727869 0.000000 14 H 1.075282 3.040711 2.207511 0.000000 15 H 2.149987 3.717729 1.084748 2.433485 0.000000 16 H 2.142367 2.557127 1.081632 3.041302 1.753327 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0901 H2-C1-C4=111.2423 H3-C1-C4=110.7885 C1-C4-C5=122.8882 C4-C5-H6=121.9423 C4-C5-H7=122.1079 H6-C5-H7=115.9487 C1-C4-H8=116.6856 C5-C4-H8=119.8826 C4-C5-H9=107.4545 H6-C5-H9= 67.5158 H7-C5-H9= 93.9708 C4-C5-C10= 88.251 H6-C5-C10= 77.9269 H7-C5-C10=104.2847 H9-C5-C10= 19.2138 C5-C10-C11= 88.2532 C5-C10-H12= 77.9282 C11-C10-H12=121.9445 C10-C11-C13=122.8721 C10-C11-H14=119.892 C13-C11-H14=116.6926 C11-C13-H15=111.2368 C11-C13-H16=110.8112 H15-C13-H16=108.0619 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761023 1.219222 0.211451 2 1 0 1.233675 2.108132 -0.185175 3 1 0 0.817319 1.262228 1.293707 4 6 0 1.422475 -0.028045 -0.308515 5 6 0 1.327861 -1.193302 0.297402 6 1 0 0.880083 -1.294151 1.268318 7 1 0 1.698130 -2.097468 -0.144818 8 1 0 1.870277 0.033666 -1.284187 9 1 0 -1.698686 -2.098598 0.145402 10 6 0 -1.327734 -1.193264 -0.297708 11 6 0 -1.422392 -0.028052 0.308329 12 1 0 -0.880965 -1.293819 -1.266507 13 6 0 -0.760860 1.219054 -0.211846 14 1 0 -1.870191 0.033727 1.283978 15 1 0 -1.234615 2.110209 0.185744 16 1 0 -0.817256 1.262395 -1.291137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028332 3.6322590 2.3190623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0460389064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.675726712 A.U. after 13 cycles Convg = 0.2403D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508594 -0.000350495 -0.003441317 2 1 0.000188825 -0.000080019 0.001074213 3 1 -0.000749012 -0.000055238 -0.000131930 4 6 0.001047008 0.001986880 0.002030543 5 6 0.006509236 0.010632982 0.005044465 6 1 -0.001360888 0.001648277 0.001511745 7 1 0.000086797 0.002484830 0.000623625 8 1 -0.000074368 0.000355399 0.000651304 9 1 -0.000557043 -0.001965761 -0.000522294 10 6 -0.004405710 -0.012349442 -0.005120431 11 6 -0.000339264 -0.003029677 -0.000380434 12 1 -0.000015641 -0.000873720 -0.000737221 13 6 0.000720566 0.001362578 -0.000739805 14 1 0.000281073 -0.000673393 -0.000082940 15 1 -0.000476178 0.000601952 -0.000155909 16 1 -0.001363996 0.000304846 0.000376388 ------------------------------------------------------------------- Cartesian Forces: Max 0.012349442 RMS 0.003019136 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.001074( 1) 3 H 1 -0.000671( 2) 2 -0.000386( 16) 4 C 1 -0.000546( 3) 3 -0.000543( 17) 2 0.000156( 30) 0 5 C 4 -0.000605( 4) 1 -0.007409( 18) 3 -0.000862( 31) 0 6 H 5 -0.002454( 5) 4 0.000673( 19) 1 -0.001462( 32) 0 7 H 5 0.001489( 6) 4 -0.001178( 20) 1 0.003440( 33) 0 8 H 4 0.000550( 7) 1 -0.000375( 21) 5 0.000851( 34) 0 9 H 5 0.001891( 8) 4 -0.005294( 22) 1 -0.001693( 35) 0 10 C 5 0.017051( 9) 4 0.003269( 23) 1 -0.004352( 36) 0 11 C 10 -0.000613( 10) 5 0.001436( 24) 4 0.006719( 37) 0 12 H 10 -0.000689( 11) 5 0.001782( 25) 4 0.000476( 38) 0 13 C 11 -0.000548( 12) 10 -0.007028( 26) 5 -0.003276( 39) 0 14 H 11 0.000539( 13) 10 0.000509( 27) 5 -0.000760( 40) 0 15 H 13 -0.000770( 14) 11 0.000246( 28) 10 -0.000143( 41) 0 16 H 13 0.001393( 15) 11 -0.000326( 29) 10 -0.000689( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017050898 RMS 0.003633927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.40188 B2 -0.00044 0.39396 B3 0.00225 0.00440 0.51029 B4 0.00775 -0.00092 0.05150 0.58989 B5 -0.03260 0.02223 0.00466 -0.00872 0.45896 B6 0.01805 -0.01276 -0.00198 0.01454 -0.02982 B7 0.00720 -0.00508 0.00746 0.00870 -0.01263 B8 0.00220 0.00017 -0.00231 -0.00343 -0.01095 B9 0.02432 -0.01464 -0.03384 0.06393 -0.02373 B10 0.00505 -0.00091 -0.01531 -0.00324 -0.00950 B11 -0.00493 0.00570 -0.00457 -0.00102 0.00862 B12 -0.00426 0.00158 -0.03830 -0.02111 0.00151 B13 0.00668 -0.00551 0.00125 0.00356 -0.01333 B14 -0.00651 0.00471 -0.00438 -0.00025 0.01917 B15 0.01306 -0.00630 -0.00011 0.00620 -0.03812 A1 0.00592 0.01928 -0.02288 -0.03116 -0.00595 A2 -0.01065 0.01466 0.01488 -0.01517 -0.00078 A3 -0.00079 0.00060 0.07525 0.17091 0.03278 A4 -0.00416 0.00398 0.00074 0.03110 0.00746 A5 -0.00143 0.00177 0.01221 0.03249 -0.01506 A6 -0.00239 0.00509 0.04100 -0.03849 -0.00194 A7 -0.01915 0.02963 -0.02983 -0.09211 -0.00033 A8 -0.03548 0.00474 -0.03008 0.36889 0.17426 A9 -0.06036 0.04036 -0.11797 0.12745 0.14571 A10 0.00433 -0.00217 0.00718 -0.00683 -0.00526 A11 -0.01922 0.01269 -0.07314 0.00364 0.04645 A12 0.00147 -0.00119 -0.00089 0.00263 0.00013 A13 0.00165 -0.00209 0.01569 -0.00680 0.00180 A14 -0.00307 0.00277 0.00269 -0.00103 0.00001 D1 0.00740 0.00018 0.01225 -0.01363 0.00026 D2 -0.00901 0.00275 0.00046 -0.04669 -0.00371 D3 -0.00347 0.00290 -0.00939 0.01657 0.01944 D4 0.00794 -0.00353 0.00470 -0.00445 -0.02012 D5 0.00033 -0.00004 -0.00320 0.01107 0.00019 D6 0.00644 -0.00324 0.00460 -0.01178 -0.00564 D7 -0.04771 0.02580 0.02980 0.10329 0.08559 D8 -0.00791 0.00188 0.07017 -0.09103 -0.00175 D9 0.00029 0.00046 -0.00205 -0.00233 -0.00434 D10 -0.03199 0.01821 -0.02859 0.00197 0.08781 D11 0.00075 -0.00152 0.00219 -0.00157 0.00016 D12 0.00444 -0.00374 0.02675 0.02543 -0.00229 D13 -0.00269 0.00135 0.00764 -0.03825 0.00645 B6 B7 B8 B9 B10 B6 0.40997 B7 0.00744 0.39034 B8 0.00532 -0.00316 0.13417 B9 0.01771 0.01152 -0.04252 0.23009 B10 0.00896 0.00219 -0.01033 0.07358 0.59774 B11 -0.00401 -0.00106 0.00698 -0.00703 0.00306 B12 -0.00197 0.00061 -0.00223 -0.03509 0.04554 B13 0.00673 0.00122 -0.00420 0.01392 0.00975 B14 -0.00960 -0.00323 -0.00210 -0.00540 0.00233 B15 0.01979 0.00768 0.00748 0.01747 0.00543 A1 0.00083 0.00251 -0.00511 -0.00453 -0.01013 A2 -0.00035 0.00834 -0.00415 -0.00422 -0.00364 A3 -0.00830 -0.02709 0.01560 0.07354 0.00792 A4 -0.02232 0.00349 -0.00390 -0.01081 -0.01099 A5 0.00015 -0.00278 -0.00286 -0.00897 -0.00934 A6 -0.00008 0.00074 0.00073 -0.00281 -0.00064 A7 0.00007 -0.00649 0.87051 -0.13468 -0.08468 A8 -0.07943 -0.02008 -0.77136 0.58301 0.21296 A9 -0.06551 -0.02808 0.10266 0.48033 0.24372 A10 0.00351 0.00242 0.00125 0.04256 -0.02907 A11 -0.01971 -0.00680 0.01257 0.07874 0.20892 A12 0.00040 0.00078 -0.00147 0.00257 0.04263 A13 -0.00101 0.00057 -0.00353 -0.00762 -0.01129 A14 -0.00041 -0.00126 -0.00406 -0.00576 -0.00309 D1 0.00252 0.00055 0.00028 -0.00628 0.02684 D2 -0.00084 -0.00191 -0.00242 0.01102 -0.01323 D3 0.00640 -0.00043 0.00730 -0.04502 0.00750 D4 -0.00180 0.00121 -0.00445 0.02893 0.00392 D5 -0.00017 0.00608 0.00037 -0.00064 0.00048 D6 0.00343 0.00535 -0.02600 0.01309 0.04990 D7 -0.04648 -0.02126 0.07243 0.20034 -0.06080 D8 -0.00480 -0.00149 0.00168 -0.02057 -0.09477 D9 0.00110 -0.00081 -0.00183 -0.00331 0.03314 D10 -0.04356 -0.01505 0.06214 0.18164 0.10060 D11 -0.00022 0.00064 0.00749 -0.00825 0.00005 D12 0.00314 0.00212 -0.00129 -0.00378 -0.01427 D13 -0.00631 -0.00172 -0.00142 0.01450 -0.03299 B11 B12 B13 B14 B15 B11 0.39807 B12 -0.00284 0.51697 B13 -0.00124 0.00700 0.38947 B14 0.00108 0.00130 -0.00188 0.39652 B15 -0.00278 0.00352 0.00728 -0.00348 0.40528 A1 -0.00169 0.02147 0.00030 -0.00213 0.00445 A2 -0.00217 0.00677 0.00067 -0.00344 0.00900 A3 0.00375 -0.08227 -0.00259 0.01450 -0.01507 A4 0.00215 0.00440 -0.00257 0.00124 -0.00318 A5 -0.00009 0.00504 -0.00084 0.00071 -0.00252 A6 0.00048 -0.00019 -0.00064 0.00003 -0.00022 A7 0.04214 -0.02455 0.00137 0.02157 -0.04171 A8 -0.00117 -0.12248 -0.02730 0.04393 -0.03563 A9 0.04705 -0.08050 -0.02850 0.06964 -0.08319 A10 -0.01465 0.00819 -0.00076 -0.00079 0.00141 A11 0.00440 0.03104 -0.02951 0.02994 -0.03607 A12 0.00351 -0.04050 0.00220 0.00078 -0.00319 A13 -0.00196 0.04507 -0.00158 0.00086 -0.01460 A14 0.00300 0.04454 0.00404 -0.01700 -0.00078 D1 -0.00304 0.02518 0.00182 0.00011 -0.00108 D2 0.00066 0.03700 -0.00097 0.00129 -0.00608 D3 0.00091 -0.00703 -0.00211 0.00096 -0.00333 D4 0.00043 0.00220 0.00143 -0.00285 0.00850 D5 0.00194 -0.00155 -0.00028 -0.00013 0.00149 D6 -0.04524 0.01981 0.00298 0.00038 0.00627 D7 0.07142 -0.05185 -0.01746 0.03609 -0.05940 D8 -0.01731 0.08478 -0.00952 -0.00136 -0.00440 D9 0.00097 -0.00386 0.00345 0.00001 0.00131 D10 0.02851 0.02823 -0.00982 0.03314 -0.04145 D11 -0.00203 -0.00846 -0.00540 0.00032 -0.00102 D12 -0.00558 -0.00631 0.00329 0.00581 0.01434 D13 0.00154 0.00709 -0.00432 -0.01052 -0.01285 A1 A2 A3 A4 A5 A1 0.26030 A2 0.11677 0.28465 A3 -0.07223 -0.02392 0.79305 A4 0.00000 0.00048 -0.03459 0.26644 A5 -0.00407 -0.00442 0.02248 0.09260 0.26334 A6 0.00476 0.02324 0.13784 -0.02183 0.00616 A7 -0.01682 -0.02353 0.05981 0.00713 0.00347 A8 -0.09143 -0.02782 0.71379 -0.02632 -0.03327 A9 -0.08226 -0.05920 0.51241 -0.03100 -0.04957 A10 -0.00417 -0.00362 0.01078 -0.00551 0.00149 A11 -0.01624 0.00656 0.13482 -0.01389 -0.01524 A12 -0.00006 0.00109 0.00510 -0.00167 -0.00009 A13 -0.00149 -0.00287 -0.01678 0.00091 0.00081 A14 -0.00006 0.00046 0.00727 -0.00054 -0.00037 D1 -0.02729 -0.05787 -0.07604 -0.00562 -0.00157 D2 0.03878 -0.03096 -0.13921 0.00067 0.00114 D3 0.00373 0.00325 -0.01150 -0.01217 -0.05066 D4 -0.00571 -0.00191 0.00323 0.04801 0.01796 D5 0.00472 -0.01074 -0.02989 -0.00474 0.00404 D6 0.00083 -0.00047 -0.00959 0.00052 0.00511 D7 -0.03899 -0.06219 0.23371 -0.03147 -0.00090 D8 0.02284 -0.04089 -0.30871 0.01197 0.00667 D9 -0.00103 -0.00128 0.00601 0.00002 0.00070 D10 -0.03155 -0.04648 0.06285 -0.01673 -0.02148 D11 0.00040 0.00118 -0.00020 0.00116 0.00032 D12 -0.00440 0.00030 0.00380 -0.00373 -0.00259 D13 0.00604 -0.00318 -0.06148 0.00655 0.00519 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00171 9.32633 A8 -0.00682 -8.70819 11.29622 A9 -0.00874 0.51966 2.18320 3.24316 A10 -0.00120 -0.04419 0.08466 0.08123 0.19674 A11 -0.00485 0.11900 0.38761 0.76905 0.01180 A12 0.00024 -0.00776 0.01276 -0.00201 -0.00549 A13 0.00085 0.00477 -0.06207 -0.09085 -0.00165 A14 -0.00058 -0.02638 -0.01375 -0.03264 -0.00230 D1 -0.00088 -0.01471 -0.10079 -0.01825 0.00126 D2 0.00138 0.00039 -0.14132 -0.02023 -0.00308 D3 -0.00881 0.02254 0.00864 -0.02510 -0.00816 D4 -0.00464 -0.01953 -0.00698 0.03506 -0.00593 D5 -0.02723 0.00315 -0.00019 0.00379 0.00051 D6 -0.00098 -0.11486 0.11078 -0.10054 0.06651 D7 -0.00103 0.47279 0.84719 1.34514 -0.03362 D8 0.00487 0.23638 -0.51138 -0.28323 0.04081 D9 0.00008 -0.11618 0.16858 0.00550 -0.00480 D10 -0.00181 0.35078 0.90826 1.35231 0.00561 D11 -0.00022 -0.02649 0.01767 -0.01354 -0.02661 D12 0.00041 -0.03324 0.00280 -0.11810 0.00195 D13 0.00153 0.04153 -0.00964 -0.00494 0.00011 A11 A12 A13 A14 D1 A11 0.79558 A12 0.14343 0.29837 A13 -0.01118 0.00568 0.26258 A14 -0.01418 -0.02225 0.09021 0.26320 D1 0.00274 0.00011 -0.00158 0.00067 0.15945 D2 -0.06357 -0.00261 0.00344 -0.00212 0.10325 D3 -0.00550 -0.00144 0.00225 0.00276 -0.00112 D4 0.00829 0.00035 -0.00300 -0.00236 0.00252 D5 -0.00038 0.00037 -0.00016 -0.00073 0.01731 D6 0.04088 -0.00733 0.01212 0.00221 -0.00166 D7 0.01720 0.00635 -0.03093 -0.03965 -0.01146 D8 -0.28335 -0.03130 0.03244 -0.04172 0.04311 D9 0.00501 0.01802 0.00028 0.00064 -0.00033 D10 0.19416 -0.03029 -0.01700 -0.05405 0.00455 D11 0.02861 0.02708 -0.00392 0.00453 -0.00074 D12 -0.08713 0.00565 -0.02198 -0.05117 0.00271 D13 -0.04142 0.00688 0.05572 0.01390 -0.00569 D2 D3 D4 D5 D6 D2 0.23010 D3 -0.00153 0.15219 D4 -0.00429 -0.03214 0.13769 D5 0.03666 -0.01989 -0.01520 0.09907 D6 0.00152 -0.00027 -0.00287 0.00007 0.88882 D7 0.12479 -0.09946 -0.05188 -0.00249 -0.89612 D8 0.19692 -0.00403 -0.00086 -0.00363 0.25667 D9 -0.00077 0.00056 -0.00422 -0.00094 0.22583 D10 0.05231 -0.01010 0.01103 -0.00025 0.00429 D11 0.00052 -0.00012 -0.00031 -0.00176 0.00271 D12 -0.00314 -0.00003 0.00263 0.00024 -0.00646 D13 0.02181 0.00194 -0.00577 -0.00108 0.00525 D7 D8 D9 D10 D11 D7 2.08019 D8 0.06591 0.97506 D9 -0.20287 -0.13895 0.26562 D10 0.77275 0.31625 0.02526 1.12708 D11 -0.00373 0.00116 0.00320 -0.06305 0.09910 D12 0.00178 0.03938 -0.00343 -0.00404 -0.01598 D13 0.06260 0.15553 0.00241 0.16824 -0.01858 D12 D13 D12 0.14501 D13 -0.04568 0.17560 ANGLE THETA= 127.80873 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04481 0.00141 0.00000 0.00219 0.00219 2.04700 B2 2.04954 -0.00083 0.00000 -0.00130 -0.00130 2.04824 B3 2.84312 -0.00015 0.00000 -0.00028 -0.00028 2.84283 B4 2.48836 0.00026 0.00000 0.00039 0.00039 2.48875 B5 2.02946 -0.00234 0.00000 -0.00336 -0.00336 2.02610 B6 2.02666 0.00134 0.00000 0.00200 0.00200 2.02866 B7 2.03202 0.00049 0.00000 0.00071 0.00071 2.03274 B8 5.97663 0.00003 0.00000 -0.00016 -0.00016 5.97647 B9 5.14281 0.00011 0.00000 -0.00021 -0.00021 5.14260 B10 2.48839 0.00025 0.00000 0.00037 0.00037 2.48876 B11 2.02499 -0.00038 0.00000 -0.00057 -0.00057 2.02442 B12 2.84307 -0.00014 0.00000 -0.00028 -0.00028 2.84278 B13 2.03199 0.00047 0.00000 0.00071 0.00071 2.03270 B14 2.04988 -0.00071 0.00000 -0.00112 -0.00112 2.04875 B15 2.04399 0.00154 0.00000 0.00236 0.00236 2.04635 A1 1.88653 0.00002 0.00000 0.00008 0.00008 1.88660 A2 1.93362 0.00008 0.00000 0.00023 0.00023 1.93386 A3 2.14480 -0.00011 0.00000 -0.00019 -0.00019 2.14462 A4 2.12829 -0.00003 0.00000 0.00001 0.00001 2.12830 A5 2.13119 -0.00013 0.00000 -0.00030 -0.00030 2.13089 A6 2.03655 0.00005 0.00000 0.00015 0.00015 2.03670 A7 1.87543 -0.00003 0.00000 0.00010 0.00010 1.87553 A8 1.54027 0.00006 0.00000 0.00009 0.00009 1.54036 A9 1.54031 0.00003 0.00000 0.00002 0.00002 1.54033 A10 1.36010 0.00009 0.00000 0.00025 0.00025 1.36036 A11 2.14452 0.00001 0.00000 0.00007 0.00007 2.14459 A12 2.09251 -0.00002 0.00000 -0.00008 -0.00008 2.09243 A13 1.94145 0.00002 0.00000 0.00016 0.00016 1.94161 A14 1.93402 -0.00002 0.00000 0.00004 0.00004 1.93406 D1 2.13141 0.00009 0.00000 0.00041 0.00041 2.13182 D2 0.67466 -0.00006 0.00000 -0.00016 -0.00016 0.67451 D3 -0.14413 -0.00008 0.00000 -0.00033 -0.00033 -0.14445 D4 3.00435 0.00006 0.00000 0.00013 0.00013 3.00449 D5 2.99358 -0.00001 0.00000 -0.00011 -0.00011 2.99347 D6 1.14664 0.00002 0.00000 0.00000 0.00000 1.14664 D7 1.15781 0.00004 0.00000 0.00005 0.00005 1.15785 D8 -0.96724 -0.00001 0.00000 0.00001 0.00001 -0.96723 D9 1.18333 -0.00006 0.00000 -0.00012 -0.00012 1.18321 D10 1.15784 -0.00001 0.00000 0.00002 0.00002 1.15786 D11 -1.83124 0.00004 0.00000 0.00012 0.00012 -1.83112 D12 -3.50958 0.00009 0.00000 0.00030 0.00030 -3.50928 D13 0.67510 -0.00019 0.00000 -0.00042 -0.00042 0.67468 Item Value Threshold Pt 42 Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.003360 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in energy=-7.899763D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083227( 1) 3 3 H 1 1.083882( 2) 2 108.094( 16) 4 4 C 1 1.504363( 3) 3 110.802( 17) 2 122.144( 30) 0 5 5 C 4 1.316988( 4) 1 122.878( 18) 3 38.646( 31) 0 6 6 H 5 1.072165( 5) 4 121.943( 19) 1 -8.277( 32) 0 7 7 H 5 1.073519( 6) 4 122.091( 20) 1 172.144( 33) 0 8 8 H 4 1.075677( 7) 1 116.694( 21) 5 171.513( 34) 0 9 9 H 5 3.162614( 8) 4 107.460( 22) 1 65.698( 35) 0 10 10 C 5 2.721349( 9) 4 88.256( 23) 1 66.340( 36) 0 11 11 C 10 1.316995( 10) 5 88.254( 24) 4 -55.418( 37) 0 12 12 H 10 1.071278( 11) 5 77.943( 25) 4 67.793( 38) 0 13 13 C 11 1.504337( 12) 10 122.876( 26) 5 66.341( 39) 0 14 14 H 11 1.075658( 13) 10 119.887( 27) 5 -104.916( 40) 0 15 15 H 13 1.084154( 14) 11 111.246( 28) 10 -201.067( 41) 0 16 16 H 13 1.082883( 15) 11 110.814( 29) 10 38.657( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083227 3 1 0 1.030280 0.000000 -0.336637 4 6 0 -0.740223 1.190727 -0.545295 5 6 0 -0.556750 1.648841 -1.766330 6 1 0 0.225630 1.279070 -2.399329 7 1 0 -1.176248 2.418781 -2.185683 8 1 0 -1.540612 1.580238 0.058643 9 1 0 -1.575076 -0.570989 -3.775681 10 6 0 -1.633423 -0.666488 -2.707480 11 6 0 -0.726931 -1.323003 -2.013407 12 1 0 -2.477497 -0.200938 -2.240106 13 6 0 -0.693536 -1.324997 -0.509442 14 1 0 0.111711 -1.771538 -2.515936 15 1 0 -0.140792 -2.176933 -0.129877 16 1 0 -1.696140 -1.366269 -0.102358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083227 0.000000 3 H 1.083882 1.754278 0.000000 4 C 1.504363 2.148917 2.143840 0.000000 5 C 2.479631 3.338955 2.698400 1.316988 0.000000 6 H 2.728316 3.716870 2.556987 2.092396 1.072165 7 H 3.465728 4.233182 3.760085 2.095020 1.073519 8 H 2.207731 2.433189 3.043498 1.075677 2.074420 9 H 4.130697 5.139638 4.352118 3.773064 3.162614 10 C 3.231521 4.181117 3.627729 2.986989 2.721349 11 C 2.516460 3.444983 2.765806 2.911077 2.986949 12 H 3.346108 4.150049 3.996006 2.797719 2.708397 13 C 1.579918 2.184766 2.181059 2.516413 3.231438 14 H 3.079084 4.013078 2.954904 3.658447 3.564793 15 H 2.185344 2.496093 2.480563 3.445725 4.181811 16 H 2.180381 2.479757 3.058586 2.765538 3.627383 6 7 8 9 10 6 H 0.000000 7 H 1.819299 0.000000 8 H 3.041700 2.423410 0.000000 9 H 2.925680 3.409675 4.396703 0.000000 10 C 2.708548 3.162304 3.564804 1.074047 0.000000 11 C 2.797694 3.772600 3.658452 2.095348 1.316995 12 H 3.085882 2.925600 3.055255 1.819146 1.071278 13 C 3.346297 4.130214 3.079066 3.466115 2.479595 14 H 3.054961 4.396212 4.537954 2.423536 2.074444 15 H 4.150739 5.139951 4.013896 4.234160 3.339675 16 H 3.995885 4.351682 2.954998 3.760376 2.698201 11 12 13 14 15 11 C 0.000000 12 H 2.091627 0.000000 13 C 1.504337 2.727860 0.000000 14 H 1.075658 3.040866 2.207677 0.000000 15 H 2.149521 3.717232 1.084154 2.433388 0.000000 16 H 2.143209 2.557045 1.082883 3.042684 1.754150 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0945 H2-C1-C4=111.2523 H3-C1-C4=110.8019 C1-C4-C5=122.8776 C4-C5-H6=121.9427 C4-C5-H7=122.0907 H6-C5-H7=115.9653 C1-C4-H8=116.6941 C5-C4-H8=119.8839 C4-C5-H9=107.4602 H6-C5-H9= 67.5291 H7-C5-H9= 93.9801 C4-C5-C10= 88.2564 H6-C5-C10= 77.9419 H7-C5-C10=104.288 H9-C5-C10= 19.2142 C5-C10-C11= 88.2544 C5-C10-H12= 77.9427 C11-C10-H12=121.9401 C10-C11-C13=122.876 C10-C11-H14=119.8872 C13-C11-H14=116.6928 C11-C13-H15=111.2462 C11-C13-H16=110.8137 H15-C13-H16=108.0882 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761159 1.219104 0.211611 2 1 0 1.234121 2.109100 -0.185371 3 1 0 0.817096 1.262092 1.293195 4 6 0 1.422523 -0.028003 -0.308418 5 6 0 1.327668 -1.193413 0.297618 6 1 0 0.880788 -1.293967 1.267012 7 1 0 1.698423 -2.098351 -0.145180 8 1 0 1.870494 0.033647 -1.284431 9 1 0 -1.698839 -2.098530 0.145492 10 6 0 -1.327761 -1.193305 -0.297729 11 6 0 -1.422474 -0.027880 0.308316 12 1 0 -0.881270 -1.293775 -1.266330 13 6 0 -0.760981 1.219113 -0.211746 14 1 0 -1.870447 0.033885 1.284300 15 1 0 -1.234234 2.109871 0.185714 16 1 0 -0.816938 1.262329 -1.292319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024881 3.6320238 2.3188941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0348795631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.675738766 A.U. after 8 cycles Convg = 0.7895D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069279 -0.000498503 -0.002536875 2 1 0.000187777 -0.000059472 0.000256772 3 1 -0.000287582 -0.000029784 -0.000255599 4 6 0.000809455 0.002231942 0.001954836 5 6 0.005101552 0.011551169 0.005776454 6 1 -0.000420781 0.001192535 0.000699013 7 1 0.000531280 0.001913606 0.000928122 8 1 0.000142419 0.000247317 0.000490044 9 1 -0.000558572 -0.001955710 -0.000519521 10 6 -0.004049119 -0.012587621 -0.005085046 11 6 -0.000303058 -0.003006062 -0.000681765 12 1 -0.000188031 -0.000764523 -0.000643340 13 6 -0.000242031 0.001767982 -0.000470075 14 1 0.000067946 -0.000559559 0.000044235 15 1 -0.000320996 0.000275839 0.000000128 16 1 -0.000539537 0.000280844 0.000042617 ------------------------------------------------------------------- Cartesian Forces: Max 0.012587621 RMS 0.003015409 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000257( 1) 3 H 1 -0.000194( 2) 2 -0.000384( 16) 4 C 1 -0.000469( 3) 3 -0.000547( 17) 2 0.000116( 30) 0 5 C 4 -0.000871( 4) 1 -0.007529( 18) 3 -0.000813( 31) 0 6 H 5 -0.001131( 5) 4 0.000732( 19) 1 -0.001416( 32) 0 7 H 5 0.000703( 6) 4 -0.001184( 20) 1 0.003425( 33) 0 8 H 4 0.000259( 7) 1 -0.000383( 21) 5 0.000850( 34) 0 9 H 5 0.001883( 8) 4 -0.005271( 22) 1 -0.001658( 35) 0 10 C 5 0.016971( 9) 4 0.002946( 23) 1 -0.004487( 36) 0 11 C 10 -0.000863( 10) 5 0.001137( 24) 4 0.006840( 37) 0 12 H 10 -0.000465( 11) 5 0.001760( 25) 4 0.000492( 38) 0 13 C 11 -0.000455( 12) 10 -0.007110( 26) 5 -0.003352( 39) 0 14 H 11 0.000266( 13) 10 0.000508( 27) 5 -0.000761( 40) 0 15 H 13 -0.000380( 14) 11 0.000287( 28) 10 -0.000233( 41) 0 16 H 13 0.000505( 15) 11 -0.000326( 29) 10 -0.000578( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016970836 RMS 0.003600349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38524 B2 0.01002 0.38742 B3 0.00513 0.00263 0.50987 B4 0.00534 0.00070 0.05210 0.58996 B5 0.00024 0.00180 -0.00066 -0.00314 0.39578 B6 0.00143 -0.00234 0.00085 0.01205 0.00280 B7 0.00099 -0.00119 0.00852 0.00777 -0.00045 B8 -0.00153 0.00239 -0.00188 -0.00446 -0.00457 B9 0.00533 -0.00330 -0.03160 0.05877 0.00899 B10 0.00130 0.00149 -0.01458 -0.00359 -0.00174 B11 -0.00069 0.00302 -0.00532 -0.00045 0.00017 B12 -0.00338 0.00100 -0.03851 -0.02113 -0.00049 B13 -0.00003 -0.00133 0.00234 0.00242 -0.00040 B14 0.00367 -0.00161 -0.00600 0.00154 -0.00031 B15 -0.00581 0.00552 0.00310 0.00335 -0.00111 A1 0.00352 0.02071 -0.02261 -0.03185 -0.00187 A2 -0.01281 0.01595 0.01513 -0.01577 0.00291 A3 0.01888 -0.01099 0.07319 0.17683 0.00002 A4 -0.00091 0.00200 0.00030 0.03186 0.00160 A5 0.00103 0.00031 0.01194 0.03321 -0.01921 A6 -0.00138 0.00449 0.04089 -0.03819 -0.00362 A7 -0.00039 0.01848 -0.03197 -0.08686 -0.03234 A8 0.02511 -0.03101 -0.03649 0.38698 0.07308 A9 0.00952 -0.00093 -0.12546 0.14811 0.02860 A10 0.00064 0.00003 0.00762 -0.00782 0.00113 A11 0.00230 -0.00003 -0.07546 0.00997 0.01033 A12 0.00099 -0.00090 -0.00083 0.00249 0.00096 A13 0.00238 -0.00255 0.01556 -0.00671 0.00034 A14 -0.00235 0.00234 0.00261 -0.00082 -0.00122 D1 0.00640 0.00080 0.01241 -0.01380 0.00219 D2 -0.00819 0.00222 0.00031 -0.04659 -0.00539 D3 -0.00029 0.00098 -0.00980 0.01734 0.01379 D4 0.00041 0.00096 0.00557 -0.00654 -0.00724 D5 -0.00003 0.00018 -0.00316 0.01097 0.00081 D6 0.00070 0.00014 0.00520 -0.01350 0.00391 D7 0.00267 -0.00402 0.02430 0.11795 0.00071 D8 -0.00566 0.00046 0.06977 -0.09073 -0.00623 D9 -0.00023 0.00076 -0.00202 -0.00252 -0.00354 D10 0.00956 -0.00641 -0.03316 0.01397 0.01761 D11 0.00056 -0.00141 0.00221 -0.00162 0.00049 D12 0.00325 -0.00297 0.02700 0.02535 0.00023 D13 0.00122 -0.00105 0.00706 -0.03746 -0.00081 B6 B7 B8 B9 B10 B6 0.39340 B7 0.00124 0.38803 B8 0.00170 -0.00451 0.13393 B9 -0.00075 0.00467 -0.04390 0.22240 B10 0.00518 0.00078 -0.01140 0.06822 0.59698 B11 0.00023 0.00053 0.00799 -0.00192 0.00399 B12 -0.00107 0.00094 -0.00186 -0.03327 0.04567 B13 0.00006 -0.00126 -0.00551 0.00718 0.00817 B14 0.00050 0.00054 -0.00019 0.00442 0.00476 B15 0.00097 0.00065 0.00338 -0.00342 0.00113 A1 -0.00151 0.00165 -0.00525 -0.00531 -0.01082 A2 -0.00245 0.00756 -0.00429 -0.00502 -0.00426 A3 0.01070 -0.02004 0.01635 0.07817 0.01373 A4 -0.01913 0.00468 -0.00351 -0.00875 -0.01013 A5 0.00254 -0.00189 -0.00274 -0.00824 -0.00863 A6 0.00089 0.00110 0.00076 -0.00260 -0.00034 A7 0.01827 0.00026 0.87168 -0.12801 -0.07931 A8 -0.02086 0.00165 -0.76889 0.59805 0.23080 A9 0.00208 -0.00301 0.10575 0.49890 0.26419 A10 -0.00008 0.00109 0.00096 0.04097 -0.03011 A11 0.00111 0.00093 0.01356 0.08461 0.21522 A12 -0.00007 0.00060 -0.00150 0.00239 0.04249 A13 -0.00028 0.00084 -0.00335 -0.00670 -0.01113 A14 0.00029 -0.00100 -0.00402 -0.00552 -0.00289 D1 0.00152 0.00018 0.00009 -0.00727 0.02660 D2 -0.00001 -0.00160 -0.00220 0.01210 -0.01305 D3 0.00950 0.00072 0.00764 -0.04320 0.00836 D4 -0.00912 -0.00150 -0.00495 0.02615 0.00177 D5 -0.00052 0.00594 0.00035 -0.00077 0.00038 D6 -0.00211 0.00329 -0.02622 0.01174 0.04821 D7 0.00230 -0.00316 0.07493 0.21505 -0.04614 D8 -0.00255 -0.00065 0.00222 -0.01784 -0.09428 D9 0.00060 -0.00099 -0.00181 -0.00322 0.03297 D10 -0.00331 -0.00011 0.06432 0.19436 0.11265 D11 -0.00040 0.00057 0.00747 -0.00833 0.00000 D12 0.00193 0.00166 -0.00166 -0.00566 -0.01450 D13 -0.00245 -0.00029 -0.00082 0.01762 -0.03200 B11 B12 B13 B14 B15 B11 0.39699 B12 -0.00305 0.51698 B13 0.00048 0.00741 0.38682 B14 -0.00155 0.00066 0.00211 0.39053 B15 0.00204 0.00454 -0.00028 0.00798 0.38391 A1 -0.00104 0.02171 -0.00054 -0.00091 0.00181 A2 -0.00159 0.00698 -0.00009 -0.00233 0.00663 A3 -0.00160 -0.08435 0.00416 0.00477 0.00642 A4 0.00129 0.00413 -0.00137 -0.00053 0.00044 A5 -0.00076 0.00479 0.00001 -0.00053 0.00018 A6 0.00020 -0.00030 -0.00030 -0.00047 0.00088 A7 0.03708 -0.02639 0.00796 0.01200 -0.02112 A8 -0.01764 -0.12883 -0.00645 0.01384 0.03059 A9 0.02808 -0.08775 -0.00437 0.03478 -0.00676 A10 -0.01366 0.00854 -0.00208 0.00113 -0.00265 A11 -0.00144 0.02882 -0.02207 0.01918 -0.01253 A12 0.00364 -0.04045 0.00203 0.00103 -0.00372 A13 -0.00215 0.04504 -0.00128 0.00041 -0.01377 A14 0.00280 0.04447 0.00429 -0.01736 0.00002 D1 -0.00278 0.02524 0.00142 0.00071 -0.00221 D2 0.00046 0.03696 -0.00063 0.00077 -0.00514 D3 0.00007 -0.00730 -0.00095 -0.00075 0.00019 D4 0.00246 0.00294 -0.00122 0.00100 0.00023 D5 0.00203 -0.00151 -0.00040 0.00006 0.00109 D6 -0.04368 0.02041 0.00101 0.00322 0.00000 D7 0.05776 -0.05700 0.00002 0.01079 -0.00423 D8 -0.01788 0.08467 -0.00861 -0.00275 -0.00185 D9 0.00112 -0.00379 0.00329 0.00024 0.00075 D10 0.01726 0.02402 0.00463 0.01220 0.00407 D11 -0.00198 -0.00844 -0.00547 0.00042 -0.00123 D12 -0.00528 -0.00628 0.00278 0.00661 0.01297 D13 0.00052 0.00681 -0.00283 -0.01274 -0.00848 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28456 A3 -0.07189 -0.02349 0.79250 A4 0.00024 0.00071 -0.03634 0.26600 A5 -0.00401 -0.00435 0.02222 0.09236 0.26329 A6 0.00478 0.02326 0.13784 -0.02192 0.00615 A7 -0.01618 -0.02285 0.05640 0.00520 0.00289 A8 -0.09028 -0.02641 0.71110 -0.03178 -0.03417 A9 -0.08076 -0.05742 0.50774 -0.03744 -0.05080 A10 -0.00434 -0.00379 0.01180 -0.00510 0.00164 A11 -0.01576 0.00712 0.13319 -0.01589 -0.01564 A12 -0.00008 0.00107 0.00519 -0.00162 -0.00007 A13 -0.00137 -0.00277 -0.01776 0.00075 0.00069 A14 -0.00003 0.00049 0.00716 -0.00061 -0.00039 D1 -0.02741 -0.05798 -0.07505 -0.00544 -0.00145 D2 0.03892 -0.03083 -0.14036 0.00050 0.00100 D3 0.00393 0.00345 -0.01295 -0.01257 -0.05086 D4 -0.00598 -0.00220 0.00473 0.04880 0.01821 D5 0.00471 -0.01075 -0.02982 -0.00471 0.00405 D6 0.00073 -0.00059 -0.00944 0.00102 0.00518 D7 -0.03772 -0.06075 0.22867 -0.03627 -0.00198 D8 0.02319 -0.04058 -0.31158 0.01151 0.00631 D9 -0.00101 -0.00127 0.00576 0.00004 0.00067 D10 -0.03042 -0.04523 0.05794 -0.02076 -0.02246 D11 0.00039 0.00117 -0.00015 0.00118 0.00033 D12 -0.00465 0.00008 0.00587 -0.00343 -0.00234 D13 0.00642 -0.00283 -0.06440 0.00594 0.00481 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00156 9.32071 A8 -0.00687 -8.71947 11.28500 A9 -0.00888 0.50534 2.16548 3.21733 A10 -0.00115 -0.04279 0.08795 0.08526 0.19641 A11 -0.00491 0.11443 0.38158 0.76044 0.01307 A12 0.00024 -0.00761 0.01307 -0.00162 -0.00552 A13 0.00080 0.00385 -0.06507 -0.09430 -0.00147 A14 -0.00059 -0.02658 -0.01413 -0.03313 -0.00225 D1 -0.00083 -0.01374 -0.09774 -0.01471 0.00107 D2 0.00132 -0.00069 -0.14487 -0.02431 -0.00287 D3 -0.00888 0.02086 0.00406 -0.03054 -0.00780 D4 -0.00457 -0.01716 -0.00205 0.04126 -0.00651 D5 -0.02723 0.00326 0.00004 0.00407 0.00049 D6 -0.00098 -0.11387 0.11153 -0.09921 0.06622 D7 -0.00122 0.46108 0.82931 1.32075 -0.03047 D8 0.00472 0.23367 -0.52021 -0.29339 0.04134 D9 0.00007 -0.11631 0.16785 0.00471 -0.00479 D10 -0.00201 0.34050 0.89126 1.32965 0.00831 D11 -0.00022 -0.02642 0.01783 -0.01335 -0.02662 D12 0.00052 -0.03135 0.00915 -0.11083 0.00159 D13 0.00138 0.03853 -0.01871 -0.01552 0.00072 A11 A12 A13 A14 D1 A11 0.79273 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26255 A14 -0.01433 -0.02225 0.09018 0.26319 D1 0.00383 0.00009 -0.00153 0.00070 0.15939 D2 -0.06482 -0.00258 0.00340 -0.00216 0.10330 D3 -0.00720 -0.00140 0.00210 0.00269 -0.00095 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00028 0.00036 -0.00014 -0.00073 0.01729 D6 0.04134 -0.00736 0.01241 0.00224 -0.00195 D7 0.00923 0.00667 -0.03340 -0.04005 -0.00890 D8 -0.28648 -0.03123 0.03234 -0.04182 0.04325 D9 0.00477 0.01802 0.00031 0.00064 -0.00035 D10 0.18681 -0.03001 -0.01904 -0.05441 0.00667 D11 0.02867 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08490 0.00560 -0.02193 -0.05110 0.00263 D13 -0.04469 0.00696 0.05554 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00170 0.15182 D4 -0.00386 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09907 D6 0.00186 0.00015 -0.00331 0.00005 0.88878 D7 0.12186 -0.10355 -0.04686 -0.00226 -0.89467 D8 0.19681 -0.00448 0.00022 -0.00357 0.25751 D9 -0.00074 0.00057 -0.00418 -0.00094 0.22591 D10 0.04990 -0.01356 0.01541 -0.00005 0.00570 D11 0.00053 -0.00010 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00021 -0.00706 D13 0.02160 0.00136 -0.00456 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.05858 D8 0.05860 0.97476 D9 -0.20338 -0.13887 0.26564 D10 0.75314 0.31023 0.02487 1.10945 D11 -0.00357 0.00119 0.00320 -0.06292 0.09910 D12 0.00697 0.03953 -0.00349 0.00022 -0.01600 D13 0.05485 0.15498 0.00246 0.16180 -0.01855 D12 D13 D12 0.14495 D13 -0.04535 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.05594 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04700 0.00027 0.00051 0.00001 0.00053 2.04753 B2 2.04824 -0.00016 -0.00031 -0.00001 -0.00031 2.04793 B3 2.84283 -0.00003 -0.00007 0.00000 -0.00006 2.84277 B4 2.48875 0.00004 0.00009 -0.00001 0.00008 2.48882 B5 2.02610 -0.00051 -0.00079 -0.00014 -0.00093 2.02517 B6 2.02866 0.00026 0.00047 0.00000 0.00047 2.02912 B7 2.03274 0.00009 0.00017 0.00000 0.00017 2.03290 B8 5.97647 -0.00003 -0.00010 0.00002 -0.00007 5.97640 B9 5.14260 -0.00005 -0.00010 0.00005 -0.00005 5.14256 B10 2.48876 0.00004 0.00009 -0.00002 0.00007 2.48883 B11 2.02442 -0.00006 -0.00013 0.00002 -0.00011 2.02431 B12 2.84278 -0.00002 -0.00007 0.00003 -0.00004 2.84275 B13 2.03270 0.00010 0.00017 0.00002 0.00018 2.03288 B14 2.04875 -0.00015 -0.00026 -0.00003 -0.00029 2.04846 B15 2.04635 0.00030 0.00056 0.00002 0.00057 2.04693 A1 1.88660 0.00001 0.00002 -0.00001 0.00001 1.88661 A2 1.93386 0.00002 0.00006 0.00000 0.00006 1.93392 A3 2.14462 -0.00002 -0.00005 -0.00001 -0.00006 2.14456 A4 2.12830 -0.00002 0.00000 -0.00003 -0.00003 2.12827 A5 2.13089 -0.00002 -0.00007 -0.00001 -0.00008 2.13081 A6 2.03670 0.00001 0.00004 0.00000 0.00004 2.03673 A7 1.87553 -0.00002 0.00003 -0.00007 -0.00003 1.87550 A8 1.54036 -0.00005 0.00003 -0.00006 -0.00003 1.54033 A9 1.54033 -0.00006 0.00001 -0.00005 -0.00004 1.54029 A10 1.36036 0.00001 0.00006 -0.00003 0.00004 1.36039 A11 2.14459 0.00000 0.00001 -0.00002 0.00000 2.14459 A12 2.09243 -0.00001 -0.00002 0.00000 -0.00002 2.09241 A13 1.94161 -0.00001 0.00004 -0.00005 -0.00001 1.94160 A14 1.93406 -0.00001 0.00001 -0.00004 -0.00003 1.93403 D1 2.13182 -0.00001 0.00010 -0.00012 -0.00002 2.13181 D2 0.67451 0.00000 -0.00003 0.00002 -0.00001 0.67450 D3 -0.14445 0.00001 -0.00009 0.00012 0.00004 -0.14442 D4 3.00449 -0.00002 0.00002 -0.00005 -0.00002 3.00447 D5 2.99347 0.00000 -0.00003 0.00004 0.00001 2.99348 D6 1.14664 0.00004 0.00000 0.00008 0.00008 1.14672 D7 1.15785 -0.00001 0.00001 0.00004 0.00005 1.15790 D8 -0.96723 -0.00005 0.00000 -0.00007 -0.00006 -0.96730 D9 1.18321 -0.00002 -0.00003 -0.00004 -0.00007 1.18314 D10 1.15786 -0.00001 0.00000 0.00002 0.00002 1.15789 D11 -1.83112 0.00002 0.00004 0.00002 0.00006 -1.83107 D12 -3.50928 -0.00001 0.00008 -0.00013 -0.00005 -3.50932 D13 0.67468 -0.00001 -0.00009 0.00006 -0.00003 0.67465 Item Value Threshold Pt 42 Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in energy=-3.842104D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083506( 1) 3 3 H 1 1.083716( 2) 2 108.095( 16) 4 4 C 1 1.504330( 3) 3 110.805( 17) 2 122.144( 30) 0 5 5 C 4 1.317029( 4) 1 122.874( 18) 3 38.646( 31) 0 6 6 H 5 1.071672( 5) 4 121.941( 19) 1 -8.275( 32) 0 7 7 H 5 1.073766( 6) 4 122.086( 20) 1 172.143( 33) 0 8 8 H 4 1.075765( 7) 1 116.696( 21) 5 171.514( 34) 0 9 9 H 5 3.162574( 8) 4 107.458( 22) 1 65.702( 35) 0 10 10 C 5 2.721325( 9) 4 88.254( 23) 1 66.343( 36) 0 11 11 C 10 1.317030( 10) 5 88.252( 24) 4 -55.422( 37) 0 12 12 H 10 1.071219( 11) 5 77.945( 25) 4 67.789( 38) 0 13 13 C 11 1.504316( 12) 10 122.876( 26) 5 66.342( 39) 0 14 14 H 11 1.075755( 13) 10 119.886( 27) 5 -104.912( 40) 0 15 15 H 13 1.083999( 14) 11 111.245( 28) 10 -201.069( 41) 0 16 16 H 13 1.083187( 15) 11 110.812( 29) 10 38.655( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083506 3 1 0 1.030120 0.000000 -0.336593 4 6 0 -0.740279 1.190685 -0.545218 5 6 0 -0.556812 1.648811 -1.766294 6 1 0 0.225209 1.279183 -2.398986 7 1 0 -1.176529 2.418899 -2.185686 8 1 0 -1.540733 1.580204 0.058785 9 1 0 -1.575315 -0.570989 -3.775526 10 6 0 -1.633546 -0.666507 -2.707333 11 6 0 -0.726950 -1.322991 -2.013301 12 1 0 -2.477556 -0.201016 -2.239921 13 6 0 -0.693450 -1.324965 -0.509359 14 1 0 0.111761 -1.771503 -2.515943 15 1 0 -0.140756 -2.176778 -0.129887 16 1 0 -1.696320 -1.366258 -0.102122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083506 0.000000 3 H 1.083716 1.754374 0.000000 4 C 1.504330 2.149066 2.143727 0.000000 5 C 2.479599 3.339158 2.698328 1.317029 0.000000 6 H 2.728032 3.716824 2.556884 2.091998 1.071672 7 H 3.465907 4.233545 3.760254 2.095222 1.073766 8 H 2.207795 2.433302 3.043461 1.075765 2.074541 9 H 4.130647 5.139829 4.352078 3.773019 3.162574 10 C 3.231464 4.181288 3.627638 2.986943 2.721325 11 C 2.516375 3.445138 2.765673 2.911016 2.986900 12 H 3.346034 4.150164 3.995855 2.797675 2.708403 13 C 1.579826 2.184862 2.180842 2.516342 3.231393 14 H 3.079072 4.013321 2.954856 3.658454 3.564760 15 H 2.185188 2.496096 2.480331 3.445539 4.181634 16 H 2.180502 2.479894 3.058612 2.765557 3.627477 6 7 8 9 10 6 H 0.000000 7 H 1.819153 0.000000 8 H 3.041349 2.423572 0.000000 9 H 2.925728 3.409700 4.396677 0.000000 10 C 2.708460 3.162390 3.564791 1.074034 0.000000 11 C 2.797618 3.772742 3.658459 2.095392 1.317030 12 H 3.085649 2.925675 3.055231 1.819065 1.071219 13 C 3.346074 4.130370 3.079072 3.466124 2.479605 14 H 3.055034 4.396388 4.538051 2.423635 2.074546 15 H 4.150471 5.139979 4.013782 4.234053 3.339546 16 H 3.995774 4.351877 2.954951 3.760451 2.698281 11 12 13 14 15 11 C 0.000000 12 H 2.091604 0.000000 13 C 1.504316 2.727846 0.000000 14 H 1.075755 3.040918 2.207746 0.000000 15 H 2.149377 3.717057 1.083999 2.433368 0.000000 16 H 2.143398 2.557011 1.083187 3.043011 1.754278 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0949 H2-C1-C4=111.2497 H3-C1-C4=110.8053 C1-C4-C5=122.8744 C4-C5-H6=121.9408 C4-C5-H7=122.0864 H6-C5-H7=115.9716 C1-C4-H8=116.6962 C5-C4-H8=119.8849 C4-C5-H9=107.4584 H6-C5-H9= 67.5324 H7-C5-H9= 93.9783 C4-C5-C10= 88.2545 H6-C5-C10= 77.9433 H7-C5-C10=104.2862 H9-C5-C10= 19.2143 C5-C10-C11= 88.2524 C5-C10-H12= 77.9448 C11-C10-H12=121.9397 C10-C11-C13=122.8758 C10-C11-H14=119.8862 C13-C11-H14=116.6937 C11-C13-H15=111.2455 C11-C13-H16=110.8119 H15-C13-H16=108.0888 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761120 1.219066 0.211626 2 1 0 1.234200 2.109271 -0.185507 3 1 0 0.817037 1.262104 1.293042 4 6 0 1.422482 -0.028001 -0.308404 5 6 0 1.327623 -1.193417 0.297708 6 1 0 0.880926 -1.293845 1.266654 7 1 0 1.698458 -2.098549 -0.145228 8 1 0 1.870483 0.033624 -1.284503 9 1 0 -1.698833 -2.098537 0.145405 10 6 0 -1.327755 -1.193296 -0.297754 11 6 0 -1.422452 -0.027852 0.308333 12 1 0 -0.881282 -1.293740 -1.266300 13 6 0 -0.760936 1.219120 -0.211693 14 1 0 -1.870448 0.033883 1.284416 15 1 0 -1.234140 2.109746 0.185695 16 1 0 -0.816889 1.262325 -1.292571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024878 3.6321478 2.3189534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0361174428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.675739032 A.U. after 7 cycles Convg = 0.7741D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020675 -0.000490762 -0.002289917 2 1 0.000193185 -0.000058148 0.000063575 3 1 -0.000175749 -0.000022593 -0.000286785 4 6 0.000755634 0.002298447 0.001940370 5 6 0.004724349 0.011778358 0.005976560 6 1 -0.000155573 0.001071968 0.000471250 7 1 0.000638900 0.001783507 0.000999068 8 1 0.000193306 0.000221598 0.000452644 9 1 -0.000551636 -0.001958347 -0.000528566 10 6 -0.003986494 -0.012625750 -0.005074342 11 6 -0.000286667 -0.003007953 -0.000754156 12 1 -0.000222945 -0.000747292 -0.000620346 13 6 -0.000504301 0.001813201 -0.000432591 14 1 0.000012697 -0.000532562 0.000077887 15 1 -0.000270889 0.000192798 0.000043050 16 1 -0.000343139 0.000283532 -0.000037699 ------------------------------------------------------------------- Cartesian Forces: Max 0.012625750 RMS 0.003023508 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000064( 1) 3 H 1 -0.000078( 2) 2 -0.000396( 16) 4 C 1 -0.000460( 3) 3 -0.000559( 17) 2 0.000113( 30) 0 5 C 4 -0.000921( 4) 1 -0.007515( 18) 3 -0.000808( 31) 0 6 H 5 -0.000761( 5) 4 0.000757( 19) 1 -0.001413( 32) 0 7 H 5 0.000520( 6) 4 -0.001181( 20) 1 0.003429( 33) 0 8 H 4 0.000191( 7) 1 -0.000385( 21) 5 0.000850( 34) 0 9 H 5 0.001888( 8) 4 -0.005228( 22) 1 -0.001701( 35) 0 10 C 5 0.017009( 9) 4 0.003072( 23) 1 -0.004349( 36) 0 11 C 10 -0.000916( 10) 5 0.001299( 24) 4 0.006861( 37) 0 12 H 10 -0.000420( 11) 5 0.001761( 25) 4 0.000484( 38) 0 13 C 11 -0.000455( 12) 10 -0.007098( 26) 5 -0.003259( 39) 0 14 H 11 0.000196( 13) 10 0.000511( 27) 5 -0.000765( 40) 0 15 H 13 -0.000275( 14) 11 0.000299( 28) 10 -0.000239( 41) 0 16 H 13 0.000293( 15) 11 -0.000328( 29) 10 -0.000568( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017009446 RMS 0.003597528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 42 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38524 B2 0.01002 0.38742 B3 0.00513 0.00263 0.50987 B4 0.00534 0.00070 0.05210 0.58996 B5 0.00024 0.00180 -0.00066 -0.00314 0.39578 B6 0.00143 -0.00234 0.00085 0.01205 0.00280 B7 0.00099 -0.00119 0.00852 0.00777 -0.00045 B8 -0.00153 0.00239 -0.00188 -0.00446 -0.00457 B9 0.00533 -0.00330 -0.03160 0.05877 0.00899 B10 0.00130 0.00149 -0.01458 -0.00359 -0.00174 B11 -0.00069 0.00302 -0.00532 -0.00045 0.00017 B12 -0.00338 0.00100 -0.03851 -0.02113 -0.00049 B13 -0.00003 -0.00133 0.00234 0.00242 -0.00040 B14 0.00367 -0.00161 -0.00600 0.00154 -0.00031 B15 -0.00581 0.00552 0.00310 0.00335 -0.00111 A1 0.00352 0.02071 -0.02261 -0.03185 -0.00187 A2 -0.01281 0.01595 0.01513 -0.01577 0.00291 A3 0.01888 -0.01099 0.07319 0.17683 0.00002 A4 -0.00091 0.00200 0.00030 0.03186 0.00160 A5 0.00103 0.00031 0.01194 0.03321 -0.01921 A6 -0.00138 0.00449 0.04089 -0.03819 -0.00362 A7 -0.00039 0.01848 -0.03197 -0.08686 -0.03234 A8 0.02511 -0.03101 -0.03649 0.38698 0.07308 A9 0.00952 -0.00093 -0.12546 0.14811 0.02860 A10 0.00064 0.00003 0.00762 -0.00782 0.00113 A11 0.00230 -0.00003 -0.07546 0.00997 0.01033 A12 0.00099 -0.00090 -0.00083 0.00249 0.00096 A13 0.00238 -0.00255 0.01556 -0.00671 0.00034 A14 -0.00235 0.00234 0.00261 -0.00082 -0.00122 D1 0.00640 0.00080 0.01241 -0.01380 0.00219 D2 -0.00819 0.00222 0.00031 -0.04659 -0.00539 D3 -0.00029 0.00098 -0.00980 0.01734 0.01379 D4 0.00041 0.00096 0.00557 -0.00654 -0.00724 D5 -0.00003 0.00018 -0.00316 0.01097 0.00081 D6 0.00070 0.00014 0.00520 -0.01350 0.00391 D7 0.00267 -0.00402 0.02430 0.11795 0.00071 D8 -0.00566 0.00046 0.06977 -0.09073 -0.00623 D9 -0.00023 0.00076 -0.00202 -0.00252 -0.00354 D10 0.00956 -0.00641 -0.03316 0.01397 0.01761 D11 0.00056 -0.00141 0.00221 -0.00162 0.00049 D12 0.00325 -0.00297 0.02700 0.02535 0.00023 D13 0.00122 -0.00105 0.00706 -0.03746 -0.00081 B6 B7 B8 B9 B10 B6 0.39340 B7 0.00124 0.38803 B8 0.00170 -0.00451 0.13393 B9 -0.00075 0.00467 -0.04390 0.22240 B10 0.00518 0.00078 -0.01140 0.06822 0.59698 B11 0.00023 0.00053 0.00799 -0.00192 0.00399 B12 -0.00107 0.00094 -0.00186 -0.03327 0.04567 B13 0.00006 -0.00126 -0.00551 0.00718 0.00817 B14 0.00050 0.00054 -0.00019 0.00442 0.00476 B15 0.00097 0.00065 0.00338 -0.00342 0.00113 A1 -0.00151 0.00165 -0.00525 -0.00531 -0.01082 A2 -0.00245 0.00756 -0.00429 -0.00502 -0.00426 A3 0.01070 -0.02004 0.01635 0.07817 0.01373 A4 -0.01913 0.00468 -0.00351 -0.00875 -0.01013 A5 0.00254 -0.00189 -0.00274 -0.00824 -0.00863 A6 0.00089 0.00110 0.00076 -0.00260 -0.00034 A7 0.01827 0.00026 0.87168 -0.12801 -0.07931 A8 -0.02086 0.00165 -0.76889 0.59805 0.23080 A9 0.00208 -0.00301 0.10575 0.49890 0.26419 A10 -0.00008 0.00109 0.00096 0.04097 -0.03011 A11 0.00111 0.00093 0.01356 0.08461 0.21522 A12 -0.00007 0.00060 -0.00150 0.00239 0.04249 A13 -0.00028 0.00084 -0.00335 -0.00670 -0.01113 A14 0.00029 -0.00100 -0.00402 -0.00552 -0.00289 D1 0.00152 0.00018 0.00009 -0.00727 0.02660 D2 -0.00001 -0.00160 -0.00220 0.01210 -0.01305 D3 0.00950 0.00072 0.00764 -0.04320 0.00836 D4 -0.00912 -0.00150 -0.00495 0.02615 0.00177 D5 -0.00052 0.00594 0.00035 -0.00077 0.00038 D6 -0.00211 0.00329 -0.02622 0.01174 0.04821 D7 0.00230 -0.00316 0.07493 0.21505 -0.04614 D8 -0.00255 -0.00065 0.00222 -0.01784 -0.09428 D9 0.00060 -0.00099 -0.00181 -0.00322 0.03297 D10 -0.00331 -0.00011 0.06432 0.19436 0.11265 D11 -0.00040 0.00057 0.00747 -0.00833 0.00000 D12 0.00193 0.00166 -0.00166 -0.00566 -0.01450 D13 -0.00245 -0.00029 -0.00082 0.01762 -0.03200 B11 B12 B13 B14 B15 B11 0.39699 B12 -0.00305 0.51698 B13 0.00048 0.00741 0.38682 B14 -0.00155 0.00066 0.00211 0.39053 B15 0.00204 0.00454 -0.00028 0.00798 0.38391 A1 -0.00104 0.02171 -0.00054 -0.00091 0.00181 A2 -0.00159 0.00698 -0.00009 -0.00233 0.00663 A3 -0.00160 -0.08435 0.00416 0.00477 0.00642 A4 0.00129 0.00413 -0.00137 -0.00053 0.00044 A5 -0.00076 0.00479 0.00001 -0.00053 0.00018 A6 0.00020 -0.00030 -0.00030 -0.00047 0.00088 A7 0.03708 -0.02639 0.00796 0.01200 -0.02112 A8 -0.01764 -0.12883 -0.00645 0.01384 0.03059 A9 0.02808 -0.08775 -0.00437 0.03478 -0.00676 A10 -0.01366 0.00854 -0.00208 0.00113 -0.00265 A11 -0.00144 0.02882 -0.02207 0.01918 -0.01253 A12 0.00364 -0.04045 0.00203 0.00103 -0.00372 A13 -0.00215 0.04504 -0.00128 0.00041 -0.01377 A14 0.00280 0.04447 0.00429 -0.01736 0.00002 D1 -0.00278 0.02524 0.00142 0.00071 -0.00221 D2 0.00046 0.03696 -0.00063 0.00077 -0.00514 D3 0.00007 -0.00730 -0.00095 -0.00075 0.00019 D4 0.00246 0.00294 -0.00122 0.00100 0.00023 D5 0.00203 -0.00151 -0.00040 0.00006 0.00109 D6 -0.04368 0.02041 0.00101 0.00322 0.00000 D7 0.05776 -0.05700 0.00002 0.01079 -0.00423 D8 -0.01788 0.08467 -0.00861 -0.00275 -0.00185 D9 0.00112 -0.00379 0.00329 0.00024 0.00075 D10 0.01726 0.02402 0.00463 0.01220 0.00407 D11 -0.00198 -0.00844 -0.00547 0.00042 -0.00123 D12 -0.00528 -0.00628 0.00278 0.00661 0.01297 D13 0.00052 0.00681 -0.00283 -0.01274 -0.00848 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28456 A3 -0.07189 -0.02349 0.79250 A4 0.00024 0.00071 -0.03634 0.26600 A5 -0.00401 -0.00435 0.02222 0.09236 0.26329 A6 0.00478 0.02326 0.13784 -0.02192 0.00615 A7 -0.01618 -0.02285 0.05640 0.00520 0.00289 A8 -0.09028 -0.02641 0.71110 -0.03178 -0.03417 A9 -0.08076 -0.05742 0.50774 -0.03744 -0.05080 A10 -0.00434 -0.00379 0.01180 -0.00510 0.00164 A11 -0.01576 0.00712 0.13319 -0.01589 -0.01564 A12 -0.00008 0.00107 0.00519 -0.00162 -0.00007 A13 -0.00137 -0.00277 -0.01776 0.00075 0.00069 A14 -0.00003 0.00049 0.00716 -0.00061 -0.00039 D1 -0.02741 -0.05798 -0.07505 -0.00544 -0.00145 D2 0.03892 -0.03083 -0.14036 0.00050 0.00100 D3 0.00393 0.00345 -0.01295 -0.01257 -0.05086 D4 -0.00598 -0.00220 0.00473 0.04880 0.01821 D5 0.00471 -0.01075 -0.02982 -0.00471 0.00405 D6 0.00073 -0.00059 -0.00944 0.00102 0.00518 D7 -0.03772 -0.06075 0.22867 -0.03627 -0.00198 D8 0.02319 -0.04058 -0.31158 0.01151 0.00631 D9 -0.00101 -0.00127 0.00576 0.00004 0.00067 D10 -0.03042 -0.04523 0.05794 -0.02076 -0.02246 D11 0.00039 0.00117 -0.00015 0.00118 0.00033 D12 -0.00465 0.00008 0.00587 -0.00343 -0.00234 D13 0.00642 -0.00283 -0.06440 0.00594 0.00481 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00156 9.32071 A8 -0.00687 -8.71947 11.28500 A9 -0.00888 0.50534 2.16548 3.21733 A10 -0.00115 -0.04279 0.08795 0.08526 0.19641 A11 -0.00491 0.11443 0.38158 0.76044 0.01307 A12 0.00024 -0.00761 0.01307 -0.00162 -0.00552 A13 0.00080 0.00385 -0.06507 -0.09430 -0.00147 A14 -0.00059 -0.02658 -0.01413 -0.03313 -0.00225 D1 -0.00083 -0.01374 -0.09774 -0.01471 0.00107 D2 0.00132 -0.00069 -0.14487 -0.02431 -0.00287 D3 -0.00888 0.02086 0.00406 -0.03054 -0.00780 D4 -0.00457 -0.01716 -0.00205 0.04126 -0.00651 D5 -0.02723 0.00326 0.00004 0.00407 0.00049 D6 -0.00098 -0.11387 0.11153 -0.09921 0.06622 D7 -0.00122 0.46108 0.82931 1.32075 -0.03047 D8 0.00472 0.23367 -0.52021 -0.29339 0.04134 D9 0.00007 -0.11631 0.16785 0.00471 -0.00479 D10 -0.00201 0.34050 0.89126 1.32965 0.00831 D11 -0.00022 -0.02642 0.01783 -0.01335 -0.02662 D12 0.00052 -0.03135 0.00915 -0.11083 0.00159 D13 0.00138 0.03853 -0.01871 -0.01552 0.00072 A11 A12 A13 A14 D1 A11 0.79273 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26255 A14 -0.01433 -0.02225 0.09018 0.26319 D1 0.00383 0.00009 -0.00153 0.00070 0.15939 D2 -0.06482 -0.00258 0.00340 -0.00216 0.10330 D3 -0.00720 -0.00140 0.00210 0.00269 -0.00095 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00028 0.00036 -0.00014 -0.00073 0.01729 D6 0.04134 -0.00736 0.01241 0.00224 -0.00195 D7 0.00923 0.00667 -0.03340 -0.04005 -0.00890 D8 -0.28648 -0.03123 0.03234 -0.04182 0.04325 D9 0.00477 0.01802 0.00031 0.00064 -0.00035 D10 0.18681 -0.03001 -0.01904 -0.05441 0.00667 D11 0.02867 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08490 0.00560 -0.02193 -0.05110 0.00263 D13 -0.04469 0.00696 0.05554 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00170 0.15182 D4 -0.00386 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09907 D6 0.00186 0.00015 -0.00331 0.00005 0.88878 D7 0.12186 -0.10355 -0.04686 -0.00226 -0.89467 D8 0.19681 -0.00448 0.00022 -0.00357 0.25751 D9 -0.00074 0.00057 -0.00418 -0.00094 0.22591 D10 0.04990 -0.01356 0.01541 -0.00005 0.00570 D11 0.00053 -0.00010 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00021 -0.00706 D13 0.02160 0.00136 -0.00456 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.05858 D8 0.05860 0.97476 D9 -0.20338 -0.13887 0.26564 D10 0.75314 0.31023 0.02487 1.10945 D11 -0.00357 0.00119 0.00320 -0.06292 0.09910 D12 0.00697 0.03953 -0.00349 0.00022 -0.01600 D13 0.05485 0.15498 0.00246 0.16180 -0.01855 D12 D13 D12 0.14495 D13 -0.04535 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.00979 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04753 0.00000 -0.00013 0.00014 0.00000 2.04753 B2 2.04793 0.00000 0.00008 -0.00008 0.00000 2.04793 B3 2.84277 0.00000 0.00002 -0.00002 0.00000 2.84277 B4 2.48882 0.00000 -0.00002 0.00001 -0.00001 2.48882 B5 2.02517 0.00000 0.00024 -0.00024 0.00000 2.02517 B6 2.02912 0.00000 -0.00012 0.00012 0.00000 2.02913 B7 2.03290 0.00000 -0.00004 0.00004 0.00000 2.03290 B8 5.97640 0.00000 0.00002 -0.00002 0.00000 5.97639 B9 5.14256 0.00000 0.00001 0.00000 0.00001 5.14256 B10 2.48883 0.00000 -0.00002 0.00001 0.00000 2.48882 B11 2.02431 0.00000 0.00003 -0.00003 0.00000 2.02431 B12 2.84275 0.00000 0.00001 -0.00001 0.00000 2.84275 B13 2.03288 0.00000 -0.00005 0.00005 0.00000 2.03288 B14 2.04846 0.00000 0.00007 -0.00008 0.00000 2.04846 B15 2.04693 0.00000 -0.00015 0.00015 0.00000 2.04693 A1 1.88661 0.00000 0.00000 0.00000 0.00000 1.88661 A2 1.93392 0.00000 -0.00002 0.00002 0.00000 1.93392 A3 2.14456 0.00000 0.00001 -0.00001 0.00000 2.14456 A4 2.12827 0.00000 0.00001 -0.00001 0.00000 2.12827 A5 2.13081 0.00000 0.00002 -0.00002 0.00000 2.13081 A6 2.03673 0.00000 -0.00001 0.00001 0.00000 2.03673 A7 1.87550 0.00000 0.00001 -0.00001 0.00000 1.87550 A8 1.54033 0.00000 0.00001 -0.00001 0.00000 1.54033 A9 1.54029 0.00000 0.00001 -0.00001 0.00000 1.54029 A10 1.36039 0.00000 -0.00001 0.00000 0.00000 1.36039 A11 2.14459 0.00000 0.00000 0.00000 0.00000 2.14459 A12 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A13 1.94160 0.00000 0.00000 0.00000 0.00000 1.94160 A14 1.93403 0.00000 0.00001 -0.00001 0.00000 1.93403 D1 2.13181 0.00000 0.00000 -0.00001 0.00000 2.13181 D2 0.67450 0.00000 0.00000 -0.00001 -0.00001 0.67449 D3 -0.14442 0.00000 -0.00001 0.00002 0.00001 -0.14440 D4 3.00447 0.00000 0.00001 -0.00001 -0.00001 3.00446 D5 2.99348 0.00000 0.00000 0.00001 0.00001 2.99349 D6 1.14672 0.00000 -0.00002 0.00002 0.00000 1.14673 D7 1.15790 0.00001 -0.00001 0.00002 0.00001 1.15791 D8 -0.96730 0.00000 0.00002 -0.00002 0.00000 -0.96730 D9 1.18314 0.00000 0.00002 -0.00002 0.00000 1.18314 D10 1.15789 0.00000 -0.00001 0.00001 0.00000 1.15789 D11 -1.83107 0.00000 -0.00001 0.00001 0.00000 -1.83107 D12 -3.50932 0.00000 0.00001 -0.00001 0.00000 -3.50932 D13 0.67465 0.00000 0.00001 -0.00002 -0.00001 0.67464 Item Value Threshold Pt 42 Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in energy=-7.162567D-11 Optimization completed. -- Optimized point # 42 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0835 -DE/DX = 0.0001 ! ! B2 1.0837 -DE/DX = -0.0001 ! ! B3 1.5043 -DE/DX = -0.0005 ! ! B4 1.317 -DE/DX = -0.0009 ! ! B5 1.0717 -DE/DX = -0.0008 ! ! B6 1.0738 -DE/DX = 0.0005 ! ! B7 1.0758 -DE/DX = 0.0002 ! ! B8 3.1626 -DE/DX = 0.0019 ! ! B9 2.7213 -DE/DX = 0.017 ! ! B10 1.317 -DE/DX = -0.0009 ! ! B11 1.0712 -DE/DX = -0.0004 ! ! B12 1.5043 -DE/DX = -0.0005 ! ! B13 1.0758 -DE/DX = 0.0002 ! ! B14 1.084 -DE/DX = -0.0003 ! ! B15 1.0832 -DE/DX = 0.0003 ! ! A1 108.0949 -DE/DX = -0.0004 ! ! A2 110.8053 -DE/DX = -0.0006 ! ! A3 122.8745 -DE/DX = -0.0075 ! ! A4 121.9409 -DE/DX = 0.0008 ! ! A5 122.0865 -DE/DX = -0.0012 ! ! A6 116.6962 -DE/DX = -0.0004 ! ! A7 107.4582 -DE/DX = -0.0052 ! ! A8 88.2543 -DE/DX = 0.0031 ! ! A9 88.2522 -DE/DX = 0.0013 ! ! A10 77.9445 -DE/DX = 0.0018 ! ! A11 122.8758 -DE/DX = -0.0071 ! ! A12 119.8863 -DE/DX = 0.0005 ! ! A13 111.2456 -DE/DX = 0.0003 ! ! A14 110.8118 -DE/DX = -0.0003 ! ! D1 122.1435 -DE/DX = 0.0001 ! ! D2 38.6457 -DE/DX = -0.0008 ! ! D3 -8.2737 -DE/DX = -0.0014 ! ! D4 172.1427 -DE/DX = 0.0034 ! ! D5 171.5141 -DE/DX = 0.0009 ! ! D6 65.7025 -DE/DX = -0.0017 ! ! D7 66.3433 -DE/DX = -0.0043 ! ! D8 -55.4222 -DE/DX = 0.0069 ! ! D9 67.7888 -DE/DX = 0.0005 ! ! D10 66.3422 -DE/DX = -0.0033 ! ! D11 -104.9126 -DE/DX = -0.0008 ! ! D12 -201.0693 -DE/DX = -0.0002 ! ! D13 38.6542 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.72134 NET REACTION COORDINATE UP TO THIS POINT = 4.19598 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085451( 1) 3 3 H 1 1.082685( 2) 2 108.074( 16) 4 4 C 1 1.504513( 3) 3 110.781( 17) 2 122.033( 30) 0 5 5 C 4 1.317092( 4) 1 122.921( 18) 3 38.374( 31) 0 6 6 H 5 1.068534( 5) 4 121.944( 19) 1 -7.878( 32) 0 7 7 H 5 1.075559( 6) 4 122.049( 20) 1 172.453( 33) 0 8 8 H 4 1.076346( 7) 1 116.687( 21) 5 171.841( 34) 0 9 9 H 5 3.185554( 8) 4 106.992( 22) 1 65.723( 35) 0 10 10 C 5 2.739195( 9) 4 87.967( 23) 1 66.384( 36) 0 11 11 C 10 1.317044( 10) 5 87.959( 24) 4 -55.391( 37) 0 12 12 H 10 1.070939( 11) 5 77.803( 25) 4 67.918( 38) 0 13 13 C 11 1.504514( 12) 10 122.946( 26) 5 66.378( 39) 0 14 14 H 11 1.076358( 13) 10 119.879( 27) 5 -105.208( 40) 0 15 15 H 13 1.083083( 14) 11 111.195( 28) 10 -201.434( 41) 0 16 16 H 13 1.085264( 15) 11 110.767( 29) 10 38.369( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085451 3 1 0 1.029259 0.000000 -0.335906 4 6 0 -0.738923 1.192468 -0.543665 5 6 0 -0.551217 1.656474 -1.761941 6 1 0 0.227424 1.287333 -2.393778 7 1 0 -1.168457 2.432584 -2.178472 8 1 0 -1.539172 1.582353 0.061406 9 1 0 -1.574365 -0.585863 -3.780071 10 6 0 -1.632448 -0.674398 -2.711239 11 6 0 -0.724528 -1.324750 -2.013151 12 1 0 -2.476184 -0.206385 -2.246499 13 6 0 -0.693225 -1.323484 -0.508963 14 1 0 0.115104 -1.775542 -2.513504 15 1 0 -0.142871 -2.174997 -0.128037 16 1 0 -1.698944 -1.363618 -0.103111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085451 0.000000 3 H 1.082685 1.754888 0.000000 4 C 1.504513 2.149885 2.142804 0.000000 5 C 2.480360 3.339969 2.697292 1.317092 0.000000 6 H 2.727475 3.716717 2.556365 2.089436 1.068534 7 H 3.468212 4.235085 3.760647 2.096420 1.075559 8 H 2.208317 2.433426 3.042784 1.076346 2.075125 9 H 4.136520 5.147346 4.357105 3.786125 3.185554 10 C 3.235818 4.187428 3.630661 2.996990 2.739195 11 C 2.516482 3.446917 2.764757 2.914787 2.996805 12 H 3.349753 4.156438 3.997636 2.806156 2.722231 13 C 1.578358 2.185024 2.179108 2.516606 3.235780 14 H 3.079529 4.014757 2.954684 3.663155 3.575971 15 H 2.183442 2.494710 2.479458 3.444974 4.185279 16 H 2.180939 2.481641 3.058878 2.765737 3.631797 6 7 8 9 10 6 H 0.000000 7 H 1.818362 0.000000 8 H 3.039051 2.424330 0.000000 9 H 2.945694 3.441061 4.411275 0.000000 10 C 2.721818 3.186293 3.576197 1.074064 0.000000 11 C 2.806076 3.787078 3.663152 2.095277 1.317044 12 H 3.092310 2.946003 3.066595 1.819100 1.070939 13 C 3.349102 4.137771 3.079747 3.467079 2.480619 14 H 3.067271 4.412266 4.543374 2.423599 2.074983 15 H 4.154327 5.146446 4.012883 4.232243 3.338199 16 H 3.998198 4.358863 2.954884 3.760380 2.698477 11 12 13 14 15 11 C 0.000000 12 H 2.091290 0.000000 13 C 1.504514 2.728715 0.000000 14 H 1.076358 3.041105 2.208152 0.000000 15 H 2.148232 3.715867 1.083083 2.432400 0.000000 16 H 2.144586 2.556835 1.085264 3.044740 1.755084 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0745 H2-C1-C4=111.1835 H3-C1-C4=110.7806 C1-C4-C5=122.9208 C4-C5-H6=121.9442 C4-C5-H7=122.0487 H6-C5-H7=116.0064 C1-C4-H8=116.6871 C5-C4-H8=119.8891 C4-C5-H9=106.9919 H6-C5-H9= 67.4344 H7-C5-H9= 94.4889 C4-C5-C10= 87.967 H6-C5-C10= 77.804 H7-C5-C10=104.672 H9-C5-C10= 19.0361 C5-C10-C11= 87.9591 C5-C10-H12= 77.8029 C11-C10-H12=121.9307 C10-C11-C13=122.9464 C10-C11-H14=119.8785 C13-C11-H14=116.6718 C11-C13-H15=111.1948 C11-C13-H16=110.7673 H15-C13-H16=108.0769 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760437 1.217946 -0.211533 2 1 0 -1.234216 2.110249 0.185372 3 1 0 -0.816931 1.259903 -1.291928 4 6 0 -1.424074 -0.027624 0.309715 5 6 0 -1.336668 -1.193011 -0.297709 6 1 0 -0.890503 -1.295242 -1.263241 7 1 0 -1.714328 -2.097345 0.145440 8 1 0 -1.872501 0.036005 1.286130 9 1 0 1.714449 -2.095861 -0.145053 10 6 0 1.337102 -1.192830 0.297393 11 6 0 1.424115 -0.027348 -0.309800 12 1 0 0.889928 -1.295365 1.265087 13 6 0 0.760277 1.218249 0.211132 14 1 0 1.872526 0.036406 -1.286227 15 1 0 1.232866 2.108704 -0.184870 16 1 0 0.816825 1.260260 1.294107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6062749 3.6103473 2.3112715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8580717803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.676400934 A.U. after 12 cycles Convg = 0.9803D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619032 -0.000374279 -0.000708409 2 1 0.000209914 -0.000058767 -0.001249563 3 1 0.000535263 -0.000014400 -0.000494773 4 6 0.000444340 0.002634799 0.002005795 5 6 0.001968602 0.012946959 0.006898644 6 1 0.001602242 0.000226789 -0.001000266 7 1 0.001343878 0.000746803 0.001483990 8 1 0.000505955 0.000043577 0.000197778 9 1 -0.000511139 -0.001866174 -0.000467320 10 6 -0.003414516 -0.012298641 -0.004937687 11 6 -0.000114864 -0.003136700 -0.001068350 12 1 -0.000432877 -0.000632051 -0.000495146 13 6 -0.002210808 0.002135722 -0.000172457 14 1 -0.000312978 -0.000339022 0.000275781 15 1 0.000025991 -0.000331584 0.000298019 16 1 0.000980028 0.000316968 -0.000566036 ------------------------------------------------------------------- Cartesian Forces: Max 0.012946959 RMS 0.003083333 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001250( 1) 3 H 1 0.000662( 2) 2 -0.000430( 16) 4 C 1 -0.000470( 3) 3 -0.000565( 17) 2 0.000115( 30) 0 5 C 4 -0.001170( 4) 1 -0.007501( 18) 3 -0.000790( 31) 0 6 H 5 0.001681( 5) 4 0.000819( 19) 1 -0.001360( 32) 0 7 H 5 -0.000807( 6) 4 -0.001174( 20) 1 0.003260( 33) 0 8 H 4 -0.000249( 7) 1 -0.000395( 21) 5 0.000807( 34) 0 9 H 5 0.001774( 8) 4 -0.005139( 22) 1 -0.001698( 35) 0 10 C 5 0.016629( 9) 4 0.003901( 23) 1 -0.003764( 36) 0 11 C 10 -0.001110( 10) 5 0.002122( 24) 4 0.007062( 37) 0 12 H 10 -0.000150( 11) 5 0.001757( 25) 4 0.000467( 38) 0 13 C 11 -0.000464( 12) 10 -0.007045( 26) 5 -0.002852( 39) 0 14 H 11 -0.000230( 13) 10 0.000499( 27) 5 -0.000739( 40) 0 15 H 13 0.000379( 14) 11 0.000354( 28) 10 -0.000308( 41) 0 16 H 13 -0.001132( 15) 11 -0.000316( 29) 10 -0.000532( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016629079 RMS 0.003579063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 43 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38524 B2 0.01002 0.38742 B3 0.00513 0.00263 0.50987 B4 0.00534 0.00070 0.05210 0.58996 B5 0.00024 0.00180 -0.00066 -0.00314 0.39578 B6 0.00143 -0.00234 0.00085 0.01205 0.00280 B7 0.00099 -0.00119 0.00852 0.00777 -0.00045 B8 -0.00153 0.00239 -0.00188 -0.00446 -0.00457 B9 0.00533 -0.00330 -0.03160 0.05877 0.00899 B10 0.00130 0.00149 -0.01458 -0.00359 -0.00174 B11 -0.00069 0.00302 -0.00532 -0.00045 0.00017 B12 -0.00338 0.00100 -0.03851 -0.02113 -0.00049 B13 -0.00003 -0.00133 0.00234 0.00242 -0.00040 B14 0.00367 -0.00161 -0.00600 0.00154 -0.00031 B15 -0.00581 0.00552 0.00310 0.00335 -0.00111 A1 0.00352 0.02071 -0.02261 -0.03185 -0.00187 A2 -0.01281 0.01595 0.01513 -0.01577 0.00291 A3 0.01888 -0.01099 0.07319 0.17683 0.00002 A4 -0.00091 0.00200 0.00030 0.03186 0.00160 A5 0.00103 0.00031 0.01194 0.03321 -0.01921 A6 -0.00138 0.00449 0.04089 -0.03819 -0.00362 A7 -0.00039 0.01848 -0.03197 -0.08686 -0.03234 A8 0.02511 -0.03101 -0.03649 0.38698 0.07308 A9 0.00952 -0.00093 -0.12546 0.14811 0.02860 A10 0.00064 0.00003 0.00762 -0.00782 0.00113 A11 0.00230 -0.00003 -0.07546 0.00997 0.01033 A12 0.00099 -0.00090 -0.00083 0.00249 0.00096 A13 0.00238 -0.00255 0.01556 -0.00671 0.00034 A14 -0.00235 0.00234 0.00261 -0.00082 -0.00122 D1 0.00640 0.00080 0.01241 -0.01380 0.00219 D2 -0.00819 0.00222 0.00031 -0.04659 -0.00539 D3 -0.00029 0.00098 -0.00980 0.01734 0.01379 D4 0.00041 0.00096 0.00557 -0.00654 -0.00724 D5 -0.00003 0.00018 -0.00316 0.01097 0.00081 D6 0.00070 0.00014 0.00520 -0.01350 0.00391 D7 0.00267 -0.00402 0.02430 0.11795 0.00071 D8 -0.00566 0.00046 0.06977 -0.09073 -0.00623 D9 -0.00023 0.00076 -0.00202 -0.00252 -0.00354 D10 0.00956 -0.00641 -0.03316 0.01397 0.01761 D11 0.00056 -0.00141 0.00221 -0.00162 0.00049 D12 0.00325 -0.00297 0.02700 0.02535 0.00023 D13 0.00122 -0.00105 0.00706 -0.03746 -0.00081 B6 B7 B8 B9 B10 B6 0.39340 B7 0.00124 0.38803 B8 0.00170 -0.00451 0.13393 B9 -0.00075 0.00467 -0.04390 0.22240 B10 0.00518 0.00078 -0.01140 0.06822 0.59698 B11 0.00023 0.00053 0.00799 -0.00192 0.00399 B12 -0.00107 0.00094 -0.00186 -0.03327 0.04567 B13 0.00006 -0.00126 -0.00551 0.00718 0.00817 B14 0.00050 0.00054 -0.00019 0.00442 0.00476 B15 0.00097 0.00065 0.00338 -0.00342 0.00113 A1 -0.00151 0.00165 -0.00525 -0.00531 -0.01082 A2 -0.00245 0.00756 -0.00429 -0.00502 -0.00426 A3 0.01070 -0.02004 0.01635 0.07817 0.01373 A4 -0.01913 0.00468 -0.00351 -0.00875 -0.01013 A5 0.00254 -0.00189 -0.00274 -0.00824 -0.00863 A6 0.00089 0.00110 0.00076 -0.00260 -0.00034 A7 0.01827 0.00026 0.87168 -0.12801 -0.07931 A8 -0.02086 0.00165 -0.76889 0.59805 0.23080 A9 0.00208 -0.00301 0.10575 0.49890 0.26419 A10 -0.00008 0.00109 0.00096 0.04097 -0.03011 A11 0.00111 0.00093 0.01356 0.08461 0.21522 A12 -0.00007 0.00060 -0.00150 0.00239 0.04249 A13 -0.00028 0.00084 -0.00335 -0.00670 -0.01113 A14 0.00029 -0.00100 -0.00402 -0.00552 -0.00289 D1 0.00152 0.00018 0.00009 -0.00727 0.02660 D2 -0.00001 -0.00160 -0.00220 0.01210 -0.01305 D3 0.00950 0.00072 0.00764 -0.04320 0.00836 D4 -0.00912 -0.00150 -0.00495 0.02615 0.00177 D5 -0.00052 0.00594 0.00035 -0.00077 0.00038 D6 -0.00211 0.00329 -0.02622 0.01174 0.04821 D7 0.00230 -0.00316 0.07493 0.21505 -0.04614 D8 -0.00255 -0.00065 0.00222 -0.01784 -0.09428 D9 0.00060 -0.00099 -0.00181 -0.00322 0.03297 D10 -0.00331 -0.00011 0.06432 0.19436 0.11265 D11 -0.00040 0.00057 0.00747 -0.00833 0.00000 D12 0.00193 0.00166 -0.00166 -0.00566 -0.01450 D13 -0.00245 -0.00029 -0.00082 0.01762 -0.03200 B11 B12 B13 B14 B15 B11 0.39699 B12 -0.00305 0.51698 B13 0.00048 0.00741 0.38682 B14 -0.00155 0.00066 0.00211 0.39053 B15 0.00204 0.00454 -0.00028 0.00798 0.38391 A1 -0.00104 0.02171 -0.00054 -0.00091 0.00181 A2 -0.00159 0.00698 -0.00009 -0.00233 0.00663 A3 -0.00160 -0.08435 0.00416 0.00477 0.00642 A4 0.00129 0.00413 -0.00137 -0.00053 0.00044 A5 -0.00076 0.00479 0.00001 -0.00053 0.00018 A6 0.00020 -0.00030 -0.00030 -0.00047 0.00088 A7 0.03708 -0.02639 0.00796 0.01200 -0.02112 A8 -0.01764 -0.12883 -0.00645 0.01384 0.03059 A9 0.02808 -0.08775 -0.00437 0.03478 -0.00676 A10 -0.01366 0.00854 -0.00208 0.00113 -0.00265 A11 -0.00144 0.02882 -0.02207 0.01918 -0.01253 A12 0.00364 -0.04045 0.00203 0.00103 -0.00372 A13 -0.00215 0.04504 -0.00128 0.00041 -0.01377 A14 0.00280 0.04447 0.00429 -0.01736 0.00002 D1 -0.00278 0.02524 0.00142 0.00071 -0.00221 D2 0.00046 0.03696 -0.00063 0.00077 -0.00514 D3 0.00007 -0.00730 -0.00095 -0.00075 0.00019 D4 0.00246 0.00294 -0.00122 0.00100 0.00023 D5 0.00203 -0.00151 -0.00040 0.00006 0.00109 D6 -0.04368 0.02041 0.00101 0.00322 0.00000 D7 0.05776 -0.05700 0.00002 0.01079 -0.00423 D8 -0.01788 0.08467 -0.00861 -0.00275 -0.00185 D9 0.00112 -0.00379 0.00329 0.00024 0.00075 D10 0.01726 0.02402 0.00463 0.01220 0.00407 D11 -0.00198 -0.00844 -0.00547 0.00042 -0.00123 D12 -0.00528 -0.00628 0.00278 0.00661 0.01297 D13 0.00052 0.00681 -0.00283 -0.01274 -0.00848 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28456 A3 -0.07189 -0.02349 0.79250 A4 0.00024 0.00071 -0.03634 0.26600 A5 -0.00401 -0.00435 0.02222 0.09236 0.26329 A6 0.00478 0.02326 0.13784 -0.02192 0.00615 A7 -0.01618 -0.02285 0.05640 0.00520 0.00289 A8 -0.09028 -0.02641 0.71110 -0.03178 -0.03417 A9 -0.08076 -0.05742 0.50774 -0.03744 -0.05080 A10 -0.00434 -0.00379 0.01180 -0.00510 0.00164 A11 -0.01576 0.00712 0.13319 -0.01589 -0.01564 A12 -0.00008 0.00107 0.00519 -0.00162 -0.00007 A13 -0.00137 -0.00277 -0.01776 0.00075 0.00069 A14 -0.00003 0.00049 0.00716 -0.00061 -0.00039 D1 -0.02741 -0.05798 -0.07505 -0.00544 -0.00145 D2 0.03892 -0.03083 -0.14036 0.00050 0.00100 D3 0.00393 0.00345 -0.01295 -0.01257 -0.05086 D4 -0.00598 -0.00220 0.00473 0.04880 0.01821 D5 0.00471 -0.01075 -0.02982 -0.00471 0.00405 D6 0.00073 -0.00059 -0.00944 0.00102 0.00518 D7 -0.03772 -0.06075 0.22867 -0.03627 -0.00198 D8 0.02319 -0.04058 -0.31158 0.01151 0.00631 D9 -0.00101 -0.00127 0.00576 0.00004 0.00067 D10 -0.03042 -0.04523 0.05794 -0.02076 -0.02246 D11 0.00039 0.00117 -0.00015 0.00118 0.00033 D12 -0.00465 0.00008 0.00587 -0.00343 -0.00234 D13 0.00642 -0.00283 -0.06440 0.00594 0.00481 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00156 9.32071 A8 -0.00687 -8.71947 11.28500 A9 -0.00888 0.50534 2.16548 3.21733 A10 -0.00115 -0.04279 0.08795 0.08526 0.19641 A11 -0.00491 0.11443 0.38158 0.76044 0.01307 A12 0.00024 -0.00761 0.01307 -0.00162 -0.00552 A13 0.00080 0.00385 -0.06507 -0.09430 -0.00147 A14 -0.00059 -0.02658 -0.01413 -0.03313 -0.00225 D1 -0.00083 -0.01374 -0.09774 -0.01471 0.00107 D2 0.00132 -0.00069 -0.14487 -0.02431 -0.00287 D3 -0.00888 0.02086 0.00406 -0.03054 -0.00780 D4 -0.00457 -0.01716 -0.00205 0.04126 -0.00651 D5 -0.02723 0.00326 0.00004 0.00407 0.00049 D6 -0.00098 -0.11387 0.11153 -0.09921 0.06622 D7 -0.00122 0.46108 0.82931 1.32075 -0.03047 D8 0.00472 0.23367 -0.52021 -0.29339 0.04134 D9 0.00007 -0.11631 0.16785 0.00471 -0.00479 D10 -0.00201 0.34050 0.89126 1.32965 0.00831 D11 -0.00022 -0.02642 0.01783 -0.01335 -0.02662 D12 0.00052 -0.03135 0.00915 -0.11083 0.00159 D13 0.00138 0.03853 -0.01871 -0.01552 0.00072 A11 A12 A13 A14 D1 A11 0.79273 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26255 A14 -0.01433 -0.02225 0.09018 0.26319 D1 0.00383 0.00009 -0.00153 0.00070 0.15939 D2 -0.06482 -0.00258 0.00340 -0.00216 0.10330 D3 -0.00720 -0.00140 0.00210 0.00269 -0.00095 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00028 0.00036 -0.00014 -0.00073 0.01729 D6 0.04134 -0.00736 0.01241 0.00224 -0.00195 D7 0.00923 0.00667 -0.03340 -0.04005 -0.00890 D8 -0.28648 -0.03123 0.03234 -0.04182 0.04325 D9 0.00477 0.01802 0.00031 0.00064 -0.00035 D10 0.18681 -0.03001 -0.01904 -0.05441 0.00667 D11 0.02867 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08490 0.00560 -0.02193 -0.05110 0.00263 D13 -0.04469 0.00696 0.05554 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00170 0.15182 D4 -0.00386 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09907 D6 0.00186 0.00015 -0.00331 0.00005 0.88878 D7 0.12186 -0.10355 -0.04686 -0.00226 -0.89467 D8 0.19681 -0.00448 0.00022 -0.00357 0.25751 D9 -0.00074 0.00057 -0.00418 -0.00094 0.22591 D10 0.04990 -0.01356 0.01541 -0.00005 0.00570 D11 0.00053 -0.00010 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00021 -0.00706 D13 0.02160 0.00136 -0.00456 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.05858 D8 0.05860 0.97476 D9 -0.20338 -0.13887 0.26564 D10 0.75314 0.31023 0.02487 1.10945 D11 -0.00357 0.00119 0.00320 -0.06292 0.09910 D12 0.00697 0.03953 -0.00349 0.00022 -0.01600 D13 0.05485 0.15498 0.00246 0.16180 -0.01855 D12 D13 D12 0.14495 D13 -0.04535 0.17481 ANGLE THETA= 125.57975 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05121 -0.00135 0.00000 -0.00265 -0.00265 2.04855 B2 2.04598 0.00076 0.00000 0.00150 0.00150 2.04748 B3 2.84312 0.00005 0.00000 0.00010 0.00010 2.84322 B4 2.48894 -0.00010 0.00000 -0.00016 -0.00016 2.48879 B5 2.01924 0.00251 0.00000 0.00470 0.00470 2.02394 B6 2.03251 -0.00138 0.00000 -0.00258 -0.00258 2.02993 B7 2.03400 -0.00045 0.00000 -0.00081 -0.00081 2.03319 B8 6.01983 0.00013 0.00000 0.00005 0.00005 6.01987 B9 5.17633 0.00034 0.00000 0.00015 0.00015 5.17647 B10 2.48885 -0.00006 0.00000 -0.00007 -0.00007 2.48878 B11 2.02378 0.00027 0.00000 0.00052 0.00052 2.02430 B12 2.84312 0.00004 0.00000 0.00009 0.00009 2.84321 B13 2.03402 -0.00043 0.00000 -0.00083 -0.00083 2.03319 B14 2.04673 0.00068 0.00000 0.00136 0.00136 2.04809 B15 2.05085 -0.00147 0.00000 -0.00286 -0.00286 2.04799 A1 1.88626 -0.00001 0.00000 0.00001 0.00001 1.88627 A2 1.93349 -0.00003 0.00000 -0.00011 -0.00011 1.93338 A3 2.14537 0.00003 0.00000 0.00021 0.00021 2.14558 A4 2.12833 -0.00002 0.00000 -0.00015 -0.00015 2.12818 A5 2.13015 0.00008 0.00000 0.00033 0.00033 2.13048 A6 2.03657 -0.00004 0.00000 -0.00013 -0.00013 2.03645 A7 1.86736 -0.00006 0.00000 0.00002 0.00002 1.86739 A8 1.53531 0.00004 0.00000 0.00003 0.00003 1.53534 A9 1.53518 0.00007 0.00000 0.00011 0.00011 1.53528 A10 1.35792 0.00001 0.00000 -0.00002 -0.00002 1.35789 A11 2.14582 -0.00008 0.00000 -0.00013 -0.00013 2.14569 A12 2.09228 0.00002 0.00000 0.00004 0.00004 2.09232 A13 1.94072 -0.00001 0.00000 -0.00007 -0.00007 1.94064 A14 1.93325 0.00005 0.00000 0.00014 0.00014 1.93339 D1 2.12988 0.00003 0.00000 0.00010 0.00010 2.12997 D2 0.66975 -0.00003 0.00000 -0.00003 -0.00003 0.66971 D3 -0.13749 -0.00002 0.00000 -0.00014 -0.00014 -0.13763 D4 3.00987 0.00004 0.00000 -0.00010 -0.00010 3.00976 D5 2.99919 0.00000 0.00000 -0.00012 -0.00012 2.99907 D6 1.14708 -0.00008 0.00000 -0.00019 -0.00019 1.14689 D7 1.15862 -0.00007 0.00000 -0.00015 -0.00015 1.15846 D8 -0.96675 0.00010 0.00000 0.00015 0.00015 -0.96660 D9 1.18539 0.00007 0.00000 0.00019 0.00019 1.18558 D10 1.15852 -0.00006 0.00000 -0.00008 -0.00008 1.15843 D11 -1.83622 -0.00004 0.00000 -0.00003 -0.00003 -1.83626 D12 -3.51568 -0.00001 0.00000 0.00010 0.00010 -3.51558 D13 0.66967 0.00001 0.00000 0.00007 0.00007 0.66974 Item Value Threshold Pt 43 Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.004699 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in energy=-9.562006D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084048( 1) 3 3 H 1 1.083480( 2) 2 108.075( 16) 4 4 C 1 1.504568( 3) 3 110.774( 17) 2 122.038( 30) 0 5 5 C 4 1.317009( 4) 1 122.933( 18) 3 38.372( 31) 0 6 6 H 5 1.071021( 5) 4 121.936( 19) 1 -7.886( 32) 0 7 7 H 5 1.074194( 6) 4 122.067( 20) 1 172.447( 33) 0 8 8 H 4 1.075915( 7) 1 116.680( 21) 5 171.834( 34) 0 9 9 H 5 3.185580( 8) 4 106.993( 22) 1 65.712( 35) 0 10 10 C 5 2.739272( 9) 4 87.969( 23) 1 66.375( 36) 0 11 11 C 10 1.317006( 10) 5 87.965( 24) 4 -55.382( 37) 0 12 12 H 10 1.071212( 11) 5 77.801( 25) 4 67.929( 38) 0 13 13 C 11 1.504564( 12) 10 122.939( 26) 5 66.373( 39) 0 14 14 H 11 1.075918( 13) 10 119.881( 27) 5 -105.210( 40) 0 15 15 H 13 1.083803( 14) 11 111.191( 28) 10 -201.428( 41) 0 16 16 H 13 1.083748( 15) 11 110.775( 29) 10 38.373( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084048 3 1 0 1.030010 0.000000 -0.336168 4 6 0 -0.738856 1.192490 -0.543861 5 6 0 -0.551239 1.656525 -1.762049 6 1 0 0.229311 1.286558 -2.395256 7 1 0 -1.167609 2.431574 -2.178316 8 1 0 -1.538858 1.582152 0.060915 9 1 0 -1.573904 -0.585957 -3.780304 10 6 0 -1.632108 -0.674546 -2.711494 11 6 0 -0.724290 -1.324892 -2.013338 12 1 0 -2.476170 -0.206464 -2.246787 13 6 0 -0.693284 -1.323506 -0.509095 14 1 0 0.115078 -1.775490 -2.513362 15 1 0 -0.142552 -2.175533 -0.127815 16 1 0 -1.697619 -1.363609 -0.103865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084048 0.000000 3 H 1.083480 1.754404 0.000000 4 C 1.504568 2.148959 2.143375 0.000000 5 C 2.480475 3.338893 2.697696 1.317009 0.000000 6 H 2.728565 3.716634 2.556598 2.091378 1.071021 7 H 3.467121 4.233070 3.759733 2.095377 1.074194 8 H 2.207940 2.432713 3.043019 1.075915 2.074637 9 H 4.136571 5.146109 4.357269 3.786126 3.185580 10 C 3.235891 4.186278 3.630986 2.997058 2.739272 11 C 2.516638 3.445829 2.765106 2.914925 2.996988 12 H 3.349940 4.155539 3.998299 2.806295 2.722325 13 C 1.578445 2.184128 2.179751 2.516649 3.235839 14 H 3.079383 4.013348 2.954597 3.662928 3.575916 15 H 2.183942 2.494369 2.480173 3.445613 4.185978 16 H 2.179938 2.480418 3.058326 2.765224 3.631111 6 7 8 9 10 6 H 0.000000 7 H 1.819207 0.000000 8 H 3.040818 2.423531 0.000000 9 H 2.945549 3.440485 4.410997 0.000000 10 C 2.722281 3.185596 3.575980 1.074054 0.000000 11 C 2.806223 3.786131 3.662916 2.095242 1.317006 12 H 3.093669 2.945550 3.066462 1.819279 1.071212 13 C 3.349809 4.136655 3.079409 3.467028 2.480545 14 H 3.066453 4.411001 4.542705 2.423385 2.074607 15 H 4.155195 5.145944 4.013164 4.232753 3.338732 16 H 3.998365 4.357485 2.954634 3.759821 2.697931 11 12 13 14 15 11 C 0.000000 12 H 2.091522 0.000000 13 C 1.504564 2.728744 0.000000 14 H 1.075918 3.040966 2.207901 0.000000 15 H 2.148769 3.716591 1.083803 2.432538 0.000000 16 H 2.143586 2.556803 1.083748 3.043221 1.754431 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0753 H2-C1-C4=111.1907 H3-C1-C4=110.7743 C1-C4-C5=122.9325 C4-C5-H6=121.9357 C4-C5-H7=122.0675 H6-C5-H7=115.996 C1-C4-H8=116.6798 C5-C4-H8=119.8839 C4-C5-H9=106.9933 H6-C5-H9= 67.4322 H7-C5-H9= 94.4845 C4-C5-C10= 87.9686 H6-C5-C10= 77.8009 H7-C5-C10=104.6713 H9-C5-C10= 19.036 C5-C10-C11= 87.9653 C5-C10-H12= 77.8015 C11-C10-H12=121.9342 C10-C11-C13=122.939 C10-C11-H14=119.8809 C13-C11-H14=116.6764 C11-C13-H15=111.1905 C11-C13-H16=110.7753 H15-C13-H16=108.0761 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760503 1.218034 -0.211375 2 1 0 -1.233636 2.109236 0.184939 3 1 0 -0.817007 1.259929 -1.292570 4 6 0 -1.424159 -0.027615 0.309819 5 6 0 -1.336841 -1.193022 -0.297399 6 1 0 -0.889714 -1.295489 -1.265213 7 1 0 -1.713911 -2.096312 0.145069 8 1 0 -1.872328 0.036049 1.285875 9 1 0 1.714316 -2.095891 -0.145106 10 6 0 1.337083 -1.192838 0.297366 11 6 0 1.424151 -0.027384 -0.309794 12 1 0 0.889901 -1.295438 1.265351 13 6 0 0.760289 1.218181 0.211329 14 1 0 1.872325 0.036371 -1.285845 15 1 0 1.233153 2.109236 -0.184967 16 1 0 0.816787 1.260172 1.292788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6064357 3.6102024 2.3112666 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8607183443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.676413491 A.U. after 8 cycles Convg = 0.9153D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099105 -0.000367476 -0.001845291 2 1 0.000204538 -0.000059576 -0.000278820 3 1 0.000002587 -0.000015080 -0.000338601 4 6 0.000714578 0.002415882 0.001903282 5 6 0.003892775 0.011647704 0.006076873 6 1 0.000239152 0.000873067 0.000140486 7 1 0.000780008 0.001466352 0.001084990 8 1 0.000258524 0.000169665 0.000381174 9 1 -0.000513717 -0.001866331 -0.000476411 10 6 -0.003618821 -0.012197705 -0.004872949 11 6 -0.000320892 -0.003022398 -0.000865719 12 1 -0.000267177 -0.000717781 -0.000579822 13 6 -0.001001942 0.001805352 -0.000395266 14 1 -0.000064528 -0.000468877 0.000131230 15 1 -0.000208066 0.000056066 0.000113627 16 1 0.000002087 0.000281137 -0.000178784 ------------------------------------------------------------------- Cartesian Forces: Max 0.012197705 RMS 0.002929253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000279( 1) 3 H 1 0.000108( 2) 2 -0.000419( 16) 4 C 1 -0.000487( 3) 3 -0.000577( 17) 2 0.000116( 30) 0 5 C 4 -0.001074( 4) 1 -0.007500( 18) 3 -0.000809( 31) 0 6 H 5 -0.000210( 5) 4 0.000770( 19) 1 -0.001385( 32) 0 7 H 5 0.000190( 6) 4 -0.001142( 20) 1 0.003256( 33) 0 8 H 4 0.000083( 7) 1 -0.000382( 21) 5 0.000810( 34) 0 9 H 5 0.001781( 8) 4 -0.005102( 22) 1 -0.001683( 35) 0 10 C 5 0.016605( 9) 4 0.003756( 23) 1 -0.003796( 36) 0 11 C 10 -0.001066( 10) 5 0.001991( 24) 4 0.007087( 37) 0 12 H 10 -0.000355( 11) 5 0.001744( 25) 4 0.000462( 38) 0 13 C 11 -0.000483( 12) 10 -0.007071( 26) 5 -0.002872( 39) 0 14 H 11 0.000085( 13) 10 0.000502( 27) 5 -0.000733( 40) 0 15 H 13 -0.000110( 14) 11 0.000327( 28) 10 -0.000281( 41) 0 16 H 13 -0.000079( 15) 11 -0.000329( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016604748 RMS 0.003549182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 43 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38382 B2 0.01034 0.38751 B3 0.00492 0.00276 0.50988 B4 0.00415 0.00132 0.05209 0.58971 B5 -0.00025 0.00301 -0.00022 -0.00121 0.40285 B6 0.00000 -0.00203 0.00064 0.01083 0.00224 B7 0.00068 -0.00118 0.00844 0.00738 -0.00095 B8 -0.00196 0.00263 -0.00188 -0.00452 -0.00377 B9 0.00709 -0.00428 -0.03162 0.05900 0.00576 B10 0.00011 0.00213 -0.01458 -0.00378 0.00035 B11 -0.00076 0.00316 -0.00528 -0.00025 0.00096 B12 -0.00363 0.00115 -0.03850 -0.02114 0.00004 B13 -0.00033 -0.00132 0.00227 0.00206 -0.00086 B14 0.00398 -0.00154 -0.00589 0.00209 0.00070 B15 -0.00751 0.00596 0.00288 0.00204 -0.00133 A1 0.00336 0.02079 -0.02261 -0.03188 -0.00161 A2 -0.01292 0.01601 0.01514 -0.01577 0.00316 A3 0.02006 -0.01165 0.07317 0.17697 -0.00220 A4 -0.00120 0.00220 0.00031 0.03187 0.00232 A5 0.00145 0.00006 0.01193 0.03322 -0.02011 A6 -0.00093 0.00423 0.04088 -0.03815 -0.00451 A7 -0.00239 0.01958 -0.03195 -0.08714 -0.02870 A8 0.03392 -0.03589 -0.03657 0.38819 0.05695 A9 0.01675 -0.00492 -0.12552 0.14911 0.01541 A10 0.00130 -0.00033 0.00762 -0.00773 -0.00007 A11 0.00370 -0.00080 -0.07547 0.01017 0.00778 A12 0.00113 -0.00098 -0.00083 0.00251 0.00068 A13 0.00251 -0.00261 0.01556 -0.00667 0.00018 A14 -0.00252 0.00245 0.00261 -0.00083 -0.00085 D1 0.00655 0.00072 0.01241 -0.01379 0.00190 D2 -0.00841 0.00236 0.00032 -0.04660 -0.00491 D3 -0.00087 0.00132 -0.00979 0.01729 0.01496 D4 0.00025 0.00105 0.00557 -0.00656 -0.00692 D5 -0.00038 0.00037 -0.00316 0.01093 0.00146 D6 0.00308 -0.00121 0.00517 -0.01323 -0.00063 D7 0.00476 -0.00518 0.02428 0.11824 -0.00312 D8 -0.00421 -0.00036 0.06974 -0.09059 -0.00905 D9 -0.00066 0.00100 -0.00201 -0.00256 -0.00271 D10 0.01348 -0.00860 -0.03321 0.01446 0.01029 D11 0.00103 -0.00168 0.00221 -0.00157 -0.00042 D12 0.00246 -0.00254 0.02700 0.02523 0.00164 D13 0.00190 -0.00143 0.00706 -0.03737 -0.00208 B6 B7 B8 B9 B10 B6 0.39197 B7 0.00094 0.38798 B8 0.00125 -0.00465 0.13392 B9 0.00105 0.00526 -0.04387 0.22226 B10 0.00396 0.00038 -0.01143 0.06837 0.59685 B11 0.00016 0.00047 0.00807 -0.00227 0.00422 B12 -0.00133 0.00086 -0.00186 -0.03329 0.04568 B13 -0.00024 -0.00131 -0.00565 0.00775 0.00779 B14 0.00080 0.00056 0.00003 0.00356 0.00533 B15 -0.00075 0.00026 0.00291 -0.00151 -0.00017 A1 -0.00167 0.00160 -0.00526 -0.00528 -0.01085 A2 -0.00257 0.00752 -0.00428 -0.00503 -0.00425 A3 0.01191 -0.01964 0.01637 0.07810 0.01381 A4 -0.01944 0.00457 -0.00349 -0.00881 -0.01010 A5 0.00297 -0.00174 -0.00275 -0.00821 -0.00864 A6 0.00136 0.00126 0.00077 -0.00260 -0.00033 A7 0.01623 -0.00041 0.87164 -0.12783 -0.07949 A8 -0.01182 0.00462 -0.76870 0.59727 0.23156 A9 0.00950 -0.00058 0.10592 0.49825 0.26483 A10 0.00060 0.00131 0.00098 0.04091 -0.03005 A11 0.00255 0.00140 0.01359 0.08449 0.21534 A12 0.00008 0.00065 -0.00150 0.00239 0.04250 A13 -0.00015 0.00088 -0.00333 -0.00676 -0.01109 A14 0.00011 -0.00106 -0.00401 -0.00553 -0.00288 D1 0.00167 0.00023 0.00009 -0.00728 0.02661 D2 -0.00024 -0.00168 -0.00220 0.01208 -0.01305 D3 0.00891 0.00052 0.00764 -0.04321 0.00835 D4 -0.00928 -0.00156 -0.00495 0.02615 0.00176 D5 -0.00088 0.00583 0.00034 -0.00074 0.00035 D6 0.00034 0.00410 -0.02619 0.01163 0.04835 D7 0.00444 -0.00246 0.07498 0.21488 -0.04597 D8 -0.00106 -0.00015 0.00223 -0.01788 -0.09421 D9 0.00015 -0.00114 -0.00181 -0.00320 0.03294 D10 0.00071 0.00121 0.06439 0.19409 0.11293 D11 0.00008 0.00073 0.00748 -0.00835 0.00003 D12 0.00112 0.00140 -0.00169 -0.00557 -0.01458 D13 -0.00176 -0.00006 -0.00081 0.01757 -0.03195 B11 B12 B13 B14 B15 B11 0.39708 B12 -0.00299 0.51699 B13 0.00043 0.00733 0.38678 B14 -0.00143 0.00079 0.00213 0.39057 B15 0.00200 0.00428 -0.00066 0.00840 0.38188 A1 -0.00102 0.02171 -0.00059 -0.00084 0.00164 A2 -0.00156 0.00699 -0.00013 -0.00227 0.00651 A3 -0.00184 -0.08437 0.00454 0.00419 0.00770 A4 0.00137 0.00415 -0.00147 -0.00037 0.00012 A5 -0.00086 0.00478 0.00015 -0.00075 0.00063 A6 0.00011 -0.00031 -0.00015 -0.00070 0.00137 A7 0.03747 -0.02637 0.00732 0.01297 -0.02329 A8 -0.01939 -0.12892 -0.00364 0.00954 0.04020 A9 0.02665 -0.08782 -0.00207 0.03126 0.00112 A10 -0.01379 0.00853 -0.00187 0.00081 -0.00194 A11 -0.00172 0.02881 -0.02163 0.01850 -0.01101 A12 0.00361 -0.04045 0.00207 0.00096 -0.00357 A13 -0.00216 0.04505 -0.00124 0.00035 -0.01362 A14 0.00284 0.04448 0.00423 -0.01727 -0.00017 D1 -0.00281 0.02524 0.00147 0.00063 -0.00205 D2 0.00051 0.03697 -0.00070 0.00089 -0.00538 D3 0.00019 -0.00729 -0.00114 -0.00045 -0.00043 D4 0.00250 0.00294 -0.00127 0.00108 0.00005 D5 0.00210 -0.00151 -0.00052 0.00023 0.00071 D6 -0.04417 0.02037 0.00178 0.00203 0.00259 D7 0.05735 -0.05702 0.00068 0.00977 -0.00196 D8 -0.01819 0.08465 -0.00814 -0.00349 -0.00028 D9 0.00121 -0.00379 0.00315 0.00046 0.00028 D10 0.01647 0.02397 0.00589 0.01027 0.00833 D11 -0.00208 -0.00845 -0.00532 0.00018 -0.00072 D12 -0.00513 -0.00627 0.00252 0.00699 0.01210 D13 0.00038 0.00680 -0.00261 -0.01307 -0.00774 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28457 A3 -0.07187 -0.02350 0.79247 A4 0.00025 0.00072 -0.03639 0.26603 A5 -0.00401 -0.00436 0.02225 0.09233 0.26332 A6 0.00478 0.02326 0.13784 -0.02194 0.00617 A7 -0.01621 -0.02284 0.05649 0.00528 0.00286 A8 -0.09013 -0.02647 0.71073 -0.03210 -0.03402 A9 -0.08064 -0.05747 0.50742 -0.03770 -0.05068 A10 -0.00433 -0.00379 0.01177 -0.00512 0.00165 A11 -0.01573 0.00711 0.13313 -0.01594 -0.01562 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00007 A13 -0.00137 -0.00277 -0.01779 0.00076 0.00068 A14 -0.00003 0.00049 0.00715 -0.00060 -0.00040 D1 -0.02741 -0.05798 -0.07505 -0.00545 -0.00144 D2 0.03892 -0.03083 -0.14038 0.00051 0.00099 D3 0.00393 0.00346 -0.01297 -0.01254 -0.05089 D4 -0.00598 -0.00219 0.00473 0.04881 0.01820 D5 0.00470 -0.01075 -0.02981 -0.00469 0.00404 D6 0.00076 -0.00062 -0.00947 0.00091 0.00524 D7 -0.03768 -0.06077 0.22858 -0.03634 -0.00194 D8 0.02321 -0.04059 -0.31158 0.01144 0.00636 D9 -0.00102 -0.00126 0.00576 0.00006 0.00066 D10 -0.03036 -0.04526 0.05783 -0.02092 -0.02237 D11 0.00040 0.00117 -0.00016 0.00116 0.00034 D12 -0.00466 0.00009 0.00592 -0.00341 -0.00234 D13 0.00643 -0.00283 -0.06442 0.00591 0.00483 A6 A7 A8 A9 A10 A6 0.29829 A7 0.00157 9.32049 A8 -0.00690 -8.71851 11.28092 A9 -0.00891 0.50615 2.16204 3.21443 A10 -0.00115 -0.04272 0.08763 0.08500 0.19638 A11 -0.00491 0.11459 0.38090 0.75987 0.01302 A12 0.00024 -0.00760 0.01306 -0.00163 -0.00553 A13 0.00078 0.00392 -0.06534 -0.09452 -0.00149 A14 -0.00060 -0.02657 -0.01419 -0.03317 -0.00225 D1 -0.00083 -0.01373 -0.09777 -0.01474 0.00107 D2 0.00131 -0.00067 -0.14495 -0.02438 -0.00288 D3 -0.00889 0.02086 0.00403 -0.03056 -0.00780 D4 -0.00457 -0.01717 -0.00203 0.04128 -0.00651 D5 -0.02723 0.00323 0.00018 0.00419 0.00050 D6 -0.00096 -0.11372 0.11090 -0.09976 0.06616 D7 -0.00122 0.46130 0.82838 1.31996 -0.03055 D8 0.00474 0.23374 -0.52046 -0.29361 0.04132 D9 0.00006 -0.11633 0.16794 0.00479 -0.00478 D10 -0.00200 0.34084 0.88983 1.32843 0.00820 D11 -0.00021 -0.02640 0.01773 -0.01343 -0.02663 D12 0.00053 -0.03146 0.00963 -0.11043 0.00163 D13 0.00138 0.03860 -0.01897 -0.01574 0.00070 A11 A12 A13 A14 D1 A11 0.79262 A12 0.14355 0.29836 A13 -0.01228 0.00570 0.26254 A14 -0.01434 -0.02225 0.09018 0.26320 D1 0.00382 0.00009 -0.00154 0.00070 0.15939 D2 -0.06484 -0.00259 0.00341 -0.00215 0.10330 D3 -0.00720 -0.00140 0.00211 0.00270 -0.00096 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00026 0.00036 -0.00013 -0.00072 0.01729 D6 0.04123 -0.00735 0.01234 0.00221 -0.00195 D7 0.00908 0.00666 -0.03347 -0.04007 -0.00890 D8 -0.28652 -0.03123 0.03230 -0.04184 0.04325 D9 0.00479 0.01802 0.00032 0.00064 -0.00035 D10 0.18657 -0.03001 -0.01916 -0.05445 0.00666 D11 0.02865 0.02708 -0.00392 0.00452 -0.00075 D12 -0.08482 0.00561 -0.02191 -0.05110 0.00264 D13 -0.04474 0.00696 0.05552 0.01378 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00169 0.15184 D4 -0.00385 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09906 D6 0.00182 0.00011 -0.00331 0.00007 0.88873 D7 0.12184 -0.10356 -0.04686 -0.00223 -0.89482 D8 0.19678 -0.00452 0.00022 -0.00357 0.25752 D9 -0.00073 0.00058 -0.00417 -0.00094 0.22591 D10 0.04985 -0.01360 0.01541 0.00000 0.00552 D11 0.00052 -0.00011 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00019 -0.00697 D13 0.02159 0.00136 -0.00456 -0.00101 0.00607 D7 D8 D9 D10 D11 D7 2.05836 D8 0.05854 0.97479 D9 -0.20336 -0.13888 0.26564 D10 0.75282 0.31018 0.02489 1.10899 D11 -0.00359 0.00119 0.00320 -0.06294 0.09910 D12 0.00708 0.03958 -0.00350 0.00040 -0.01598 D13 0.05479 0.15497 0.00247 0.16171 -0.01855 D12 D13 D12 0.14489 D13 -0.04531 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.02340 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04855 -0.00001 0.00001 -0.00004 -0.00003 2.04853 B2 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 B3 2.84322 0.00000 0.00000 0.00000 0.00000 2.84322 B4 2.48879 -0.00001 0.00000 -0.00001 -0.00001 2.48877 B5 2.02394 -0.00004 -0.00001 -0.00006 -0.00007 2.02386 B6 2.02993 -0.00001 0.00001 -0.00003 -0.00002 2.02991 B7 2.03319 0.00000 0.00000 0.00000 0.00000 2.03319 B8 6.01987 -0.00001 -0.00002 -0.00002 -0.00004 6.01983 B9 5.17647 0.00000 -0.00001 0.00000 -0.00001 5.17646 B10 2.48878 -0.00001 0.00000 -0.00002 -0.00002 2.48876 B11 2.02430 0.00000 0.00000 0.00000 0.00000 2.02429 B12 2.84321 0.00000 0.00000 0.00000 0.00000 2.84322 B13 2.03319 0.00000 0.00000 0.00000 0.00000 2.03319 B14 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 B15 2.04799 -0.00002 0.00001 -0.00004 -0.00003 2.04795 A1 1.88627 0.00000 0.00000 0.00001 0.00001 1.88628 A2 1.93338 0.00000 0.00000 0.00000 0.00000 1.93338 A3 2.14558 0.00000 0.00000 0.00001 0.00000 2.14558 A4 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12817 A5 2.13048 0.00000 0.00000 0.00001 0.00001 2.13049 A6 2.03645 0.00000 0.00000 0.00000 0.00000 2.03645 A7 1.86739 -0.00001 0.00000 0.00000 0.00000 1.86739 A8 1.53534 0.00001 0.00000 0.00000 0.00000 1.53534 A9 1.53528 0.00001 0.00000 0.00000 0.00001 1.53529 A10 1.35789 0.00001 0.00000 0.00001 0.00002 1.35791 A11 2.14569 0.00001 0.00000 0.00001 0.00001 2.14570 A12 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A13 1.94064 0.00000 0.00000 0.00001 0.00001 1.94065 A14 1.93339 0.00000 0.00000 -0.00001 -0.00001 1.93339 D1 2.12997 0.00001 0.00000 0.00003 0.00003 2.13000 D2 0.66971 0.00000 0.00000 -0.00002 -0.00002 0.66970 D3 -0.13763 -0.00001 0.00000 -0.00001 -0.00001 -0.13764 D4 3.00976 0.00000 0.00000 0.00001 0.00001 3.00977 D5 2.99907 0.00000 0.00000 -0.00001 -0.00001 2.99906 D6 1.14689 0.00001 0.00000 0.00001 0.00001 1.14690 D7 1.15846 0.00000 0.00000 0.00000 0.00000 1.15847 D8 -0.96660 0.00001 0.00000 0.00001 0.00000 -0.96660 D9 1.18558 0.00000 0.00000 -0.00001 -0.00001 1.18557 D10 1.15843 0.00000 0.00000 0.00000 0.00000 1.15843 D11 -1.83626 0.00001 0.00000 0.00002 0.00002 -1.83624 D12 -3.51558 -0.00001 0.00000 -0.00001 -0.00001 -3.51559 D13 0.66974 0.00000 0.00000 0.00001 0.00001 0.66976 Item Value Threshold Pt 43 Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in energy=-2.137256D-09 Optimization completed. -- Optimized point # 43 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = -0.0003 ! ! B2 1.0835 -DE/DX = 0.0001 ! ! B3 1.5046 -DE/DX = -0.0005 ! ! B4 1.317 -DE/DX = -0.0011 ! ! B5 1.071 -DE/DX = -0.0002 ! ! B6 1.0742 -DE/DX = 0.0002 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.1856 -DE/DX = 0.0018 ! ! B9 2.7393 -DE/DX = 0.0166 ! ! B10 1.317 -DE/DX = -0.0011 ! ! B11 1.0712 -DE/DX = -0.0004 ! ! B12 1.5046 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0838 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = -0.0001 ! ! A1 108.0757 -DE/DX = -0.0004 ! ! A2 110.7744 -DE/DX = -0.0006 ! ! A3 122.9328 -DE/DX = -0.0075 ! ! A4 121.9351 -DE/DX = 0.0008 ! ! A5 122.0679 -DE/DX = -0.0011 ! ! A6 116.6799 -DE/DX = -0.0004 ! ! A7 106.9935 -DE/DX = -0.0051 ! ! A8 87.9688 -DE/DX = 0.0038 ! ! A9 87.9656 -DE/DX = 0.002 ! ! A10 77.8023 -DE/DX = 0.0017 ! ! A11 122.9394 -DE/DX = -0.0071 ! ! A12 119.8811 -DE/DX = 0.0005 ! ! A13 111.1909 -DE/DX = 0.0003 ! ! A14 110.7749 -DE/DX = -0.0003 ! ! D1 122.0401 -DE/DX = 0.0001 ! ! D2 38.3708 -DE/DX = -0.0008 ! ! D3 -7.8864 -DE/DX = -0.0014 ! ! D4 172.4473 -DE/DX = 0.0033 ! ! D5 171.8332 -DE/DX = 0.0008 ! ! D6 65.7126 -DE/DX = -0.0017 ! ! D7 66.3752 -DE/DX = -0.0038 ! ! D8 -55.382 -DE/DX = 0.0071 ! ! D9 67.9282 -DE/DX = 0.0005 ! ! D10 66.3731 -DE/DX = -0.0029 ! ! D11 -105.2086 -DE/DX = -0.0007 ! ! D12 -201.4286 -DE/DX = -0.0003 ! ! D13 38.3742 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.73834 NET REACTION COORDINATE UP TO THIS POINT = 4.29583 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083037( 1) 3 3 H 1 1.084009( 2) 2 108.059( 16) 4 4 C 1 1.504869( 3) 3 110.737( 17) 2 121.946( 30) 0 5 5 C 4 1.316894( 4) 1 123.003( 18) 3 38.092( 31) 0 6 6 H 5 1.072456( 5) 4 121.919( 19) 1 -7.511( 32) 0 7 7 H 5 1.073138( 6) 4 122.069( 20) 1 172.749( 33) 0 8 8 H 4 1.075636( 7) 1 116.657( 21) 5 172.143( 34) 0 9 9 H 5 3.208493( 8) 4 106.530( 22) 1 65.713( 35) 0 10 10 C 5 2.757258( 9) 4 87.686( 23) 1 66.398( 36) 0 11 11 C 10 1.316897( 10) 5 87.686( 24) 4 -55.332( 37) 0 12 12 H 10 1.071454( 11) 5 77.662( 25) 4 68.077( 38) 0 13 13 C 11 1.504873( 12) 10 122.997( 26) 5 66.399( 39) 0 14 14 H 11 1.075650( 13) 10 119.879( 27) 5 -105.503( 40) 0 15 15 H 13 1.084304( 14) 11 111.133( 28) 10 -201.784( 41) 0 16 16 H 13 1.082611( 15) 11 110.745( 29) 10 38.102( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083037 3 1 0 1.030610 0.000000 -0.336033 4 6 0 -0.737439 1.194222 -0.542814 5 6 0 -0.545809 1.664092 -1.758013 6 1 0 0.234987 1.293170 -2.392786 7 1 0 -1.157901 2.442894 -2.170852 8 1 0 -1.536823 1.583775 0.062353 9 1 0 -1.572041 -0.601363 -3.785077 10 6 0 -1.630211 -0.683035 -2.715896 11 6 0 -0.721356 -1.327127 -2.013511 12 1 0 -2.474702 -0.212436 -2.253960 13 6 0 -0.693155 -1.322186 -0.508910 14 1 0 0.118513 -1.779544 -2.510464 15 1 0 -0.144063 -2.174908 -0.125401 16 1 0 -1.697411 -1.361163 -0.106422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083037 0.000000 3 H 1.084009 1.753829 0.000000 4 C 1.504869 2.147877 2.143578 0.000000 5 C 2.481476 3.337466 2.697467 1.316894 0.000000 6 H 2.730006 3.716027 2.556470 2.092319 1.072456 7 H 3.467140 4.230397 3.758174 2.094391 1.073138 8 H 2.207727 2.431453 3.042822 1.075636 2.074197 9 H 4.142434 5.150872 4.362492 3.799072 3.208493 10 C 3.240404 4.189990 3.634592 3.007228 2.757258 11 C 2.517111 3.445320 2.764884 2.918973 3.007239 12 H 3.354044 4.159907 4.001348 2.815099 2.736411 13 C 1.577222 2.182415 2.179318 2.517026 3.240344 14 H 3.079489 4.011742 2.954124 3.667095 3.586940 15 H 2.183278 2.492248 2.480816 3.446355 4.191032 16 H 2.178370 2.479674 3.057382 2.764412 3.634021 6 7 8 9 10 6 H 0.000000 7 H 1.819686 0.000000 8 H 3.041623 2.422575 0.000000 9 H 2.965313 3.470553 4.424792 0.000000 10 C 2.736558 3.208049 3.586895 1.073872 0.000000 11 C 2.815030 3.798471 3.667090 2.094956 1.316897 12 H 3.102988 2.965071 3.077547 1.819445 1.071454 13 C 3.354180 4.141722 3.079404 3.467750 2.481406 14 H 3.077171 4.424200 4.546586 2.422957 2.074264 15 H 4.160803 5.151294 4.012821 4.231831 3.338411 16 H 4.000888 4.361627 2.954139 3.758392 2.696984 11 12 13 14 15 11 C 0.000000 12 H 2.091548 0.000000 13 C 1.504873 2.729589 0.000000 14 H 1.075650 3.040787 2.207759 0.000000 15 H 2.148711 3.716710 1.084304 2.431828 0.000000 16 H 2.142622 2.556496 1.082611 3.041716 1.753691 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0587 H2-C1-C4=111.1435 H3-C1-C4=110.7371 C1-C4-C5=123.0035 C4-C5-H6=121.9189 C4-C5-H7=122.0686 H6-C5-H7=116.012 C1-C4-H8=116.6567 C5-C4-H8=119.8738 C4-C5-H9=106.53 H6-C5-H9= 67.3385 H7-C5-H9= 94.9875 C4-C5-C10= 87.6856 H6-C5-C10= 77.6603 H7-C5-C10=105.0585 H9-C5-C10= 18.8566 C5-C10-C11= 87.6861 C5-C10-H12= 77.6619 C11-C10-H12=121.9263 C10-C11-C13=122.997 C10-C11-H14=119.8789 C13-C11-H14=116.6582 C11-C13-H15=111.1331 C11-C13-H16=110.7448 H15-C13-H16=108.0557 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759919 1.217135 0.210972 2 1 0 1.232282 2.108169 -0.183873 3 1 0 0.816960 1.257808 1.292715 4 6 0 1.425925 -0.027162 -0.311325 5 6 0 1.346287 -1.192540 0.296754 6 1 0 0.898041 -1.297230 1.265401 7 1 0 1.729036 -2.092777 -0.144496 8 1 0 1.873943 0.038547 -1.287006 9 1 0 -1.729440 -2.093221 0.144768 10 6 0 -1.346314 -1.192452 -0.296854 11 6 0 -1.425887 -0.027068 0.311231 12 1 0 -0.898524 -1.297199 -1.264596 13 6 0 -0.759753 1.217109 -0.211196 14 1 0 -1.873900 0.038757 1.286923 15 1 0 -1.232636 2.109161 0.184203 16 1 0 -0.816822 1.257850 -1.291534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108019 3.5882844 2.3036023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6939117725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.677058689 A.U. after 13 cycles Convg = 0.1845D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304823 -0.000254228 -0.002652230 2 1 0.000208741 -0.000052882 0.000458701 3 1 -0.000328853 -0.000009423 -0.000241515 4 6 0.000926793 0.002315288 0.001805965 5 6 0.004841018 0.010275205 0.005556998 6 1 -0.000492180 0.001212060 0.000753195 7 1 0.000296777 0.001937518 0.000738632 8 1 0.000078427 0.000239521 0.000500834 9 1 -0.000454579 -0.001768305 -0.000573100 10 6 -0.003532207 -0.011665320 -0.004503120 11 6 -0.000477717 -0.002970578 -0.000740196 12 1 -0.000167453 -0.000764481 -0.000614930 13 6 -0.000194218 0.001485259 -0.000644892 14 1 0.000102454 -0.000535300 0.000035792 15 1 -0.000353707 0.000298338 -0.000001815 16 1 -0.000758121 0.000257326 0.000121680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011665320 RMS 0.002779716 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000459( 1) 3 H 1 -0.000238( 2) 2 -0.000427( 16) 4 C 1 -0.000537( 3) 3 -0.000598( 17) 2 0.000103( 30) 0 5 C 4 -0.001090( 4) 1 -0.007502( 18) 3 -0.000834( 31) 0 6 H 5 -0.001223( 5) 4 0.000746( 19) 1 -0.001383( 32) 0 7 H 5 0.000953( 6) 4 -0.001084( 20) 1 0.003071( 33) 0 8 H 4 0.000310( 7) 1 -0.000383( 21) 5 0.000776( 34) 0 9 H 5 0.001756( 8) 4 -0.004224( 22) 1 -0.001773( 35) 0 10 C 5 0.016149( 9) 4 0.003528( 23) 1 -0.003193( 36) 0 11 C 10 -0.001100( 10) 5 0.002480( 24) 4 0.007273( 37) 0 12 H 10 -0.000469( 11) 5 0.001720( 25) 4 0.000437( 38) 0 13 C 11 -0.000543( 12) 10 -0.007109( 26) 5 -0.002565( 39) 0 14 H 11 0.000289( 13) 10 0.000487( 27) 5 -0.000700( 40) 0 15 H 13 -0.000414( 14) 11 0.000312( 28) 10 -0.000265( 41) 0 16 H 13 0.000739( 15) 11 -0.000336( 29) 10 -0.000549( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016149388 RMS 0.003471819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 44 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38382 B2 0.01034 0.38751 B3 0.00492 0.00276 0.50988 B4 0.00415 0.00132 0.05209 0.58971 B5 -0.00025 0.00301 -0.00022 -0.00121 0.40285 B6 0.00000 -0.00203 0.00064 0.01083 0.00224 B7 0.00068 -0.00118 0.00844 0.00738 -0.00095 B8 -0.00196 0.00263 -0.00188 -0.00452 -0.00377 B9 0.00709 -0.00428 -0.03162 0.05900 0.00576 B10 0.00011 0.00213 -0.01458 -0.00378 0.00035 B11 -0.00076 0.00316 -0.00528 -0.00025 0.00096 B12 -0.00363 0.00115 -0.03850 -0.02114 0.00004 B13 -0.00033 -0.00132 0.00227 0.00206 -0.00086 B14 0.00398 -0.00154 -0.00589 0.00209 0.00070 B15 -0.00751 0.00596 0.00288 0.00204 -0.00133 A1 0.00336 0.02079 -0.02261 -0.03188 -0.00161 A2 -0.01292 0.01601 0.01514 -0.01577 0.00316 A3 0.02006 -0.01165 0.07317 0.17697 -0.00220 A4 -0.00120 0.00220 0.00031 0.03187 0.00232 A5 0.00145 0.00006 0.01193 0.03322 -0.02011 A6 -0.00093 0.00423 0.04088 -0.03815 -0.00451 A7 -0.00239 0.01958 -0.03195 -0.08714 -0.02870 A8 0.03392 -0.03589 -0.03657 0.38819 0.05695 A9 0.01675 -0.00492 -0.12552 0.14911 0.01541 A10 0.00130 -0.00033 0.00762 -0.00773 -0.00007 A11 0.00370 -0.00080 -0.07547 0.01017 0.00778 A12 0.00113 -0.00098 -0.00083 0.00251 0.00068 A13 0.00251 -0.00261 0.01556 -0.00667 0.00018 A14 -0.00252 0.00245 0.00261 -0.00083 -0.00085 D1 0.00655 0.00072 0.01241 -0.01379 0.00190 D2 -0.00841 0.00236 0.00032 -0.04660 -0.00491 D3 -0.00087 0.00132 -0.00979 0.01729 0.01496 D4 0.00025 0.00105 0.00557 -0.00656 -0.00692 D5 -0.00038 0.00037 -0.00316 0.01093 0.00146 D6 0.00308 -0.00121 0.00517 -0.01323 -0.00063 D7 0.00476 -0.00518 0.02428 0.11824 -0.00312 D8 -0.00421 -0.00036 0.06974 -0.09059 -0.00905 D9 -0.00066 0.00100 -0.00201 -0.00256 -0.00271 D10 0.01348 -0.00860 -0.03321 0.01446 0.01029 D11 0.00103 -0.00168 0.00221 -0.00157 -0.00042 D12 0.00246 -0.00254 0.02700 0.02523 0.00164 D13 0.00190 -0.00143 0.00706 -0.03737 -0.00208 B6 B7 B8 B9 B10 B6 0.39197 B7 0.00094 0.38798 B8 0.00125 -0.00465 0.13392 B9 0.00105 0.00526 -0.04387 0.22226 B10 0.00396 0.00038 -0.01143 0.06837 0.59685 B11 0.00016 0.00047 0.00807 -0.00227 0.00422 B12 -0.00133 0.00086 -0.00186 -0.03329 0.04568 B13 -0.00024 -0.00131 -0.00565 0.00775 0.00779 B14 0.00080 0.00056 0.00003 0.00356 0.00533 B15 -0.00075 0.00026 0.00291 -0.00151 -0.00017 A1 -0.00167 0.00160 -0.00526 -0.00528 -0.01085 A2 -0.00257 0.00752 -0.00428 -0.00503 -0.00425 A3 0.01191 -0.01964 0.01637 0.07810 0.01381 A4 -0.01944 0.00457 -0.00349 -0.00881 -0.01010 A5 0.00297 -0.00174 -0.00275 -0.00821 -0.00864 A6 0.00136 0.00126 0.00077 -0.00260 -0.00033 A7 0.01623 -0.00041 0.87164 -0.12783 -0.07949 A8 -0.01182 0.00462 -0.76870 0.59727 0.23156 A9 0.00950 -0.00058 0.10592 0.49825 0.26483 A10 0.00060 0.00131 0.00098 0.04091 -0.03005 A11 0.00255 0.00140 0.01359 0.08449 0.21534 A12 0.00008 0.00065 -0.00150 0.00239 0.04250 A13 -0.00015 0.00088 -0.00333 -0.00676 -0.01109 A14 0.00011 -0.00106 -0.00401 -0.00553 -0.00288 D1 0.00167 0.00023 0.00009 -0.00728 0.02661 D2 -0.00024 -0.00168 -0.00220 0.01208 -0.01305 D3 0.00891 0.00052 0.00764 -0.04321 0.00835 D4 -0.00928 -0.00156 -0.00495 0.02615 0.00176 D5 -0.00088 0.00583 0.00034 -0.00074 0.00035 D6 0.00034 0.00410 -0.02619 0.01163 0.04835 D7 0.00444 -0.00246 0.07498 0.21488 -0.04597 D8 -0.00106 -0.00015 0.00223 -0.01788 -0.09421 D9 0.00015 -0.00114 -0.00181 -0.00320 0.03294 D10 0.00071 0.00121 0.06439 0.19409 0.11293 D11 0.00008 0.00073 0.00748 -0.00835 0.00003 D12 0.00112 0.00140 -0.00169 -0.00557 -0.01458 D13 -0.00176 -0.00006 -0.00081 0.01757 -0.03195 B11 B12 B13 B14 B15 B11 0.39708 B12 -0.00299 0.51699 B13 0.00043 0.00733 0.38678 B14 -0.00143 0.00079 0.00213 0.39057 B15 0.00200 0.00428 -0.00066 0.00840 0.38188 A1 -0.00102 0.02171 -0.00059 -0.00084 0.00164 A2 -0.00156 0.00699 -0.00013 -0.00227 0.00651 A3 -0.00184 -0.08437 0.00454 0.00419 0.00770 A4 0.00137 0.00415 -0.00147 -0.00037 0.00012 A5 -0.00086 0.00478 0.00015 -0.00075 0.00063 A6 0.00011 -0.00031 -0.00015 -0.00070 0.00137 A7 0.03747 -0.02637 0.00732 0.01297 -0.02329 A8 -0.01939 -0.12892 -0.00364 0.00954 0.04020 A9 0.02665 -0.08782 -0.00207 0.03126 0.00112 A10 -0.01379 0.00853 -0.00187 0.00081 -0.00194 A11 -0.00172 0.02881 -0.02163 0.01850 -0.01101 A12 0.00361 -0.04045 0.00207 0.00096 -0.00357 A13 -0.00216 0.04505 -0.00124 0.00035 -0.01362 A14 0.00284 0.04448 0.00423 -0.01727 -0.00017 D1 -0.00281 0.02524 0.00147 0.00063 -0.00205 D2 0.00051 0.03697 -0.00070 0.00089 -0.00538 D3 0.00019 -0.00729 -0.00114 -0.00045 -0.00043 D4 0.00250 0.00294 -0.00127 0.00108 0.00005 D5 0.00210 -0.00151 -0.00052 0.00023 0.00071 D6 -0.04417 0.02037 0.00178 0.00203 0.00259 D7 0.05735 -0.05702 0.00068 0.00977 -0.00196 D8 -0.01819 0.08465 -0.00814 -0.00349 -0.00028 D9 0.00121 -0.00379 0.00315 0.00046 0.00028 D10 0.01647 0.02397 0.00589 0.01027 0.00833 D11 -0.00208 -0.00845 -0.00532 0.00018 -0.00072 D12 -0.00513 -0.00627 0.00252 0.00699 0.01210 D13 0.00038 0.00680 -0.00261 -0.01307 -0.00774 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11670 0.28457 A3 -0.07187 -0.02350 0.79247 A4 0.00025 0.00072 -0.03639 0.26603 A5 -0.00401 -0.00436 0.02225 0.09233 0.26332 A6 0.00478 0.02326 0.13784 -0.02194 0.00617 A7 -0.01621 -0.02284 0.05649 0.00528 0.00286 A8 -0.09013 -0.02647 0.71073 -0.03210 -0.03402 A9 -0.08064 -0.05747 0.50742 -0.03770 -0.05068 A10 -0.00433 -0.00379 0.01177 -0.00512 0.00165 A11 -0.01573 0.00711 0.13313 -0.01594 -0.01562 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00007 A13 -0.00137 -0.00277 -0.01779 0.00076 0.00068 A14 -0.00003 0.00049 0.00715 -0.00060 -0.00040 D1 -0.02741 -0.05798 -0.07505 -0.00545 -0.00144 D2 0.03892 -0.03083 -0.14038 0.00051 0.00099 D3 0.00393 0.00346 -0.01297 -0.01254 -0.05089 D4 -0.00598 -0.00219 0.00473 0.04881 0.01820 D5 0.00470 -0.01075 -0.02981 -0.00469 0.00404 D6 0.00076 -0.00062 -0.00947 0.00091 0.00524 D7 -0.03768 -0.06077 0.22858 -0.03634 -0.00194 D8 0.02321 -0.04059 -0.31158 0.01144 0.00636 D9 -0.00102 -0.00126 0.00576 0.00006 0.00066 D10 -0.03036 -0.04526 0.05783 -0.02092 -0.02237 D11 0.00040 0.00117 -0.00016 0.00116 0.00034 D12 -0.00466 0.00009 0.00592 -0.00341 -0.00234 D13 0.00643 -0.00283 -0.06442 0.00591 0.00483 A6 A7 A8 A9 A10 A6 0.29829 A7 0.00157 9.32049 A8 -0.00690 -8.71851 11.28092 A9 -0.00891 0.50615 2.16204 3.21443 A10 -0.00115 -0.04272 0.08763 0.08500 0.19638 A11 -0.00491 0.11459 0.38090 0.75987 0.01302 A12 0.00024 -0.00760 0.01306 -0.00163 -0.00553 A13 0.00078 0.00392 -0.06534 -0.09452 -0.00149 A14 -0.00060 -0.02657 -0.01419 -0.03317 -0.00225 D1 -0.00083 -0.01373 -0.09777 -0.01474 0.00107 D2 0.00131 -0.00067 -0.14495 -0.02438 -0.00288 D3 -0.00889 0.02086 0.00403 -0.03056 -0.00780 D4 -0.00457 -0.01717 -0.00203 0.04128 -0.00651 D5 -0.02723 0.00323 0.00018 0.00419 0.00050 D6 -0.00096 -0.11372 0.11090 -0.09976 0.06616 D7 -0.00122 0.46130 0.82838 1.31996 -0.03055 D8 0.00474 0.23374 -0.52046 -0.29361 0.04132 D9 0.00006 -0.11633 0.16794 0.00479 -0.00478 D10 -0.00200 0.34084 0.88983 1.32843 0.00820 D11 -0.00021 -0.02640 0.01773 -0.01343 -0.02663 D12 0.00053 -0.03146 0.00963 -0.11043 0.00163 D13 0.00138 0.03860 -0.01897 -0.01574 0.00070 A11 A12 A13 A14 D1 A11 0.79262 A12 0.14355 0.29836 A13 -0.01228 0.00570 0.26254 A14 -0.01434 -0.02225 0.09018 0.26320 D1 0.00382 0.00009 -0.00154 0.00070 0.15939 D2 -0.06484 -0.00259 0.00341 -0.00215 0.10330 D3 -0.00720 -0.00140 0.00211 0.00270 -0.00096 D4 0.01026 0.00028 -0.00263 -0.00227 0.00213 D5 -0.00026 0.00036 -0.00013 -0.00072 0.01729 D6 0.04123 -0.00735 0.01234 0.00221 -0.00195 D7 0.00908 0.00666 -0.03347 -0.04007 -0.00890 D8 -0.28652 -0.03123 0.03230 -0.04184 0.04325 D9 0.00479 0.01802 0.00032 0.00064 -0.00035 D10 0.18657 -0.03001 -0.01916 -0.05445 0.00666 D11 0.02865 0.02708 -0.00392 0.00452 -0.00075 D12 -0.08482 0.00561 -0.02191 -0.05110 0.00264 D13 -0.04474 0.00696 0.05552 0.01378 -0.00547 D2 D3 D4 D5 D6 D2 0.23006 D3 -0.00169 0.15184 D4 -0.00385 -0.03145 0.13670 D5 0.03668 -0.01986 -0.01525 0.09906 D6 0.00182 0.00011 -0.00331 0.00007 0.88873 D7 0.12184 -0.10356 -0.04686 -0.00223 -0.89482 D8 0.19678 -0.00452 0.00022 -0.00357 0.25752 D9 -0.00073 0.00058 -0.00417 -0.00094 0.22591 D10 0.04985 -0.01360 0.01541 0.00000 0.00552 D11 0.00052 -0.00011 -0.00034 -0.00176 0.00269 D12 -0.00308 0.00026 0.00187 0.00019 -0.00697 D13 0.02159 0.00136 -0.00456 -0.00101 0.00607 D7 D8 D9 D10 D11 D7 2.05836 D8 0.05854 0.97479 D9 -0.20336 -0.13888 0.26564 D10 0.75282 0.31018 0.02489 1.10899 D11 -0.00359 0.00119 0.00320 -0.06294 0.09910 D12 0.00708 0.03958 -0.00350 0.00040 -0.01598 D13 0.05479 0.15497 0.00247 0.16171 -0.01855 D12 D13 D12 0.14489 D13 -0.04531 0.17479 ANGLE THETA= 139.27916 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04664 0.00076 0.00000 0.00151 0.00151 2.04815 B2 2.04848 -0.00037 0.00000 -0.00073 -0.00073 2.04775 B3 2.84379 -0.00003 0.00000 -0.00005 -0.00005 2.84374 B4 2.48857 0.00002 0.00000 0.00002 0.00002 2.48859 B5 2.02665 -0.00106 0.00000 -0.00196 -0.00196 2.02469 B6 2.02794 0.00081 0.00000 0.00153 0.00153 2.02946 B7 2.03266 0.00024 0.00000 0.00043 0.00043 2.03309 B8 6.06317 0.00006 0.00000 -0.00009 -0.00009 6.06309 B9 5.21046 0.00006 0.00000 -0.00008 -0.00008 5.21038 B10 2.48857 0.00000 0.00000 0.00002 0.00002 2.48860 B11 2.02475 -0.00013 0.00000 -0.00025 -0.00025 2.02451 B12 2.84380 -0.00003 0.00000 -0.00006 -0.00006 2.84374 B13 2.03268 0.00021 0.00000 0.00041 0.00041 2.03309 B14 2.04904 -0.00032 0.00000 -0.00066 -0.00066 2.04838 B15 2.04584 0.00084 0.00000 0.00167 0.00167 2.04750 A1 1.88598 0.00000 0.00000 -0.00002 -0.00002 1.88596 A2 1.93273 0.00001 0.00000 0.00005 0.00005 1.93278 A3 2.14682 -0.00007 0.00000 -0.00015 -0.00015 2.14667 A4 2.12789 0.00003 0.00000 0.00013 0.00013 2.12801 A5 2.13050 -0.00004 0.00000 -0.00014 -0.00014 2.13036 A6 2.03604 0.00001 0.00000 0.00004 0.00004 2.03608 A7 1.85930 0.00012 0.00000 0.00012 0.00012 1.85942 A8 1.53040 -0.00001 0.00000 0.00005 0.00005 1.53046 A9 1.53041 0.00003 0.00000 0.00001 0.00001 1.53042 A10 1.35546 0.00004 0.00000 0.00011 0.00011 1.35557 A11 2.14670 -0.00002 0.00000 0.00002 0.00002 2.14672 A12 2.09228 0.00000 0.00000 -0.00001 -0.00001 2.09228 A13 1.93964 0.00002 0.00000 0.00007 0.00007 1.93971 A14 1.93286 -0.00002 0.00000 -0.00005 -0.00005 1.93281 D1 2.12836 -0.00001 0.00000 -0.00005 -0.00005 2.12831 D2 0.66483 0.00000 0.00000 0.00008 0.00008 0.66491 D3 -0.13109 -0.00004 0.00000 -0.00016 -0.00016 -0.13125 D4 3.01503 -0.00001 0.00000 -0.00009 -0.00009 3.01494 D5 3.00447 -0.00001 0.00000 -0.00010 -0.00010 3.00437 D6 1.14692 0.00000 0.00000 -0.00001 -0.00001 1.14691 D7 1.15887 0.00003 0.00000 0.00000 0.00000 1.15887 D8 -0.96573 -0.00001 0.00000 -0.00006 -0.00006 -0.96579 D9 1.18816 -0.00001 0.00000 -0.00005 -0.00005 1.18811 D10 1.15887 -0.00001 0.00000 -0.00003 -0.00003 1.15884 D11 -1.84137 0.00002 0.00000 0.00009 0.00009 -1.84129 D12 -3.52179 0.00000 0.00000 0.00001 0.00001 -3.52178 D13 0.66500 -0.00002 0.00000 -0.00002 -0.00002 0.66498 Item Value Threshold Pt 44 Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.001956 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in energy=-2.421855D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083836( 1) 3 3 H 1 1.083622( 2) 2 108.058( 16) 4 4 C 1 1.504841( 3) 3 110.740( 17) 2 121.943( 30) 0 5 5 C 4 1.316907( 4) 1 122.995( 18) 3 38.096( 31) 0 6 6 H 5 1.071421( 5) 4 121.926( 19) 1 -7.520( 32) 0 7 7 H 5 1.073945( 6) 4 122.060( 20) 1 172.744( 33) 0 8 8 H 4 1.075864( 7) 1 116.659( 21) 5 172.138( 34) 0 9 9 H 5 3.208448( 8) 4 106.537( 22) 1 65.713( 35) 0 10 10 C 5 2.757214( 9) 4 87.689( 23) 1 66.398( 36) 0 11 11 C 10 1.316909( 10) 5 87.686( 24) 4 -55.336( 37) 0 12 12 H 10 1.071324( 11) 5 77.668( 25) 4 68.074( 38) 0 13 13 C 11 1.504841( 12) 10 122.998( 26) 5 66.397( 39) 0 14 14 H 11 1.075865( 13) 10 119.879( 27) 5 -105.498( 40) 0 15 15 H 13 1.083956( 14) 11 111.137( 28) 10 -201.783( 41) 0 16 16 H 13 1.083492( 15) 11 110.742( 29) 10 38.100( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083836 3 1 0 1.030248 0.000000 -0.335894 4 6 0 -0.737462 1.194216 -0.542720 5 6 0 -0.545783 1.663987 -1.757964 6 1 0 0.234304 1.293519 -2.392126 7 1 0 -1.158422 2.443323 -2.171083 8 1 0 -1.537039 1.583807 0.062573 9 1 0 -1.571964 -0.601334 -3.785132 10 6 0 -1.630252 -0.683072 -2.715810 11 6 0 -0.721406 -1.327203 -2.013426 12 1 0 -2.474692 -0.212587 -2.253965 13 6 0 -0.693147 -1.322247 -0.508859 14 1 0 0.118649 -1.779673 -2.510482 15 1 0 -0.144266 -2.174691 -0.125413 16 1 0 -1.698229 -1.361175 -0.106055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.083622 1.754150 0.000000 4 C 1.504841 2.148414 2.143298 0.000000 5 C 2.481364 3.338047 2.697223 1.316907 0.000000 6 H 2.729534 3.716235 2.556328 2.091529 1.071421 7 H 3.467762 4.231580 3.758727 2.095005 1.073945 8 H 2.207906 2.431853 3.042726 1.075864 2.074457 9 H 4.142451 5.151652 4.362380 3.799162 3.208448 10 C 3.240360 4.190658 3.634398 3.007258 2.757214 11 C 2.517097 3.446001 2.764755 2.919038 3.007211 12 H 3.354050 4.160554 4.001099 2.815213 2.736464 13 C 1.577253 2.182995 2.179070 2.517080 3.240304 14 H 3.079584 4.012535 2.954164 3.667292 3.586997 15 H 2.183076 2.492463 2.480537 3.446093 4.190690 16 H 2.178997 2.480447 3.057811 2.764737 3.634356 6 7 8 9 10 6 H 0.000000 7 H 1.819504 0.000000 8 H 3.040965 2.423085 0.000000 9 H 2.965390 3.470750 4.425031 0.000000 10 C 2.736468 3.208379 3.587038 1.074025 0.000000 11 C 2.815134 3.799040 3.667289 2.095060 1.316909 12 H 3.102596 2.965349 3.077755 1.819481 1.071324 13 C 3.353967 4.142341 3.079583 3.467852 2.481399 14 H 3.077645 4.424907 4.546968 2.423095 2.074451 15 H 4.160503 5.151634 4.012662 4.231704 3.338148 16 H 4.001026 4.362332 2.954207 3.758844 2.697270 11 12 13 14 15 11 C 0.000000 12 H 2.091468 0.000000 13 C 1.504841 2.729587 0.000000 14 H 1.075865 3.040884 2.207883 0.000000 15 H 2.148469 3.716379 1.083956 2.431814 0.000000 16 H 2.143223 2.556496 1.083492 3.042607 1.754132 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0576 H2-C1-C4=111.1401 H3-C1-C4=110.7402 C1-C4-C5=122.9952 C4-C5-H6=121.9261 C4-C5-H7=122.0604 H6-C5-H7=116.013 C1-C4-H8=116.6588 C5-C4-H8=119.8794 C4-C5-H9=106.5367 H6-C5-H9= 67.3419 H7-C5-H9= 94.9832 C4-C5-C10= 87.6887 H6-C5-C10= 77.6675 H7-C5-C10=105.0534 H9-C5-C10= 18.8602 C5-C10-C11= 87.6864 C5-C10-H12= 77.6682 C11-C10-H12=121.9282 C10-C11-C13=122.998 C10-C11-H14=119.8786 C13-C11-H14=116.6568 C11-C13-H15=111.1371 C11-C13-H16=110.7419 H15-C13-H16=108.0566 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759943 1.217049 0.211093 2 1 0 1.232686 2.108731 -0.184025 3 1 0 0.816954 1.257711 1.292449 4 6 0 1.425953 -0.027186 -0.311261 5 6 0 1.346175 -1.192545 0.296867 6 1 0 0.898434 -1.297166 1.264610 7 1 0 1.729145 -2.093442 -0.144807 8 1 0 1.874041 0.038547 -1.287161 9 1 0 -1.729493 -2.093272 0.144898 10 6 0 -1.346353 -1.192396 -0.296866 11 6 0 -1.425941 -0.027003 0.311223 12 1 0 -0.898679 -1.297151 -1.264518 13 6 0 -0.759751 1.217144 -0.211113 14 1 0 -1.874024 0.038822 1.287120 15 1 0 -1.232441 2.108956 0.184106 16 1 0 -0.816783 1.257882 -1.292336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107234 3.5881708 2.3035517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6882287337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.677061869 A.U. after 8 cycles Convg = 0.4807D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047511 -0.000273181 -0.002021671 2 1 0.000210055 -0.000055736 -0.000099258 3 1 -0.000071319 -0.000011986 -0.000316692 4 6 0.000777051 0.002388327 0.001886047 5 6 0.003949099 0.010966878 0.005798896 6 1 0.000063411 0.000939815 0.000284809 7 1 0.000633690 0.001506860 0.000975330 8 1 0.000208955 0.000176566 0.000398927 9 1 -0.000465616 -0.001778178 -0.000461262 10 6 -0.003430707 -0.011705203 -0.004655919 11 6 -0.000371375 -0.003011455 -0.000823803 12 1 -0.000240568 -0.000719964 -0.000572759 13 6 -0.000861886 0.001658857 -0.000481540 14 1 -0.000020094 -0.000469967 0.000107234 15 1 -0.000244941 0.000112419 0.000087177 16 1 -0.000183264 0.000275945 -0.000105515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011705203 RMS 0.002804436 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000099( 1) 3 H 1 0.000030( 2) 2 -0.000430( 16) 4 C 1 -0.000517( 3) 3 -0.000587( 17) 2 0.000109( 30) 0 5 C 4 -0.001105( 4) 1 -0.007504( 18) 3 -0.000823( 31) 0 6 H 5 -0.000447( 5) 4 0.000759( 19) 1 -0.001361( 32) 0 7 H 5 0.000357( 6) 4 -0.001101( 20) 1 0.003078( 33) 0 8 H 4 0.000133( 7) 1 -0.000377( 21) 5 0.000775( 34) 0 9 H 5 0.001696( 8) 4 -0.004801( 22) 1 -0.001730( 35) 0 10 C 5 0.016142( 9) 4 0.004002( 23) 1 -0.003297( 36) 0 11 C 10 -0.001108( 10) 5 0.002399( 24) 4 0.007277( 37) 0 12 H 10 -0.000373( 11) 5 0.001713( 25) 4 0.000436( 38) 0 13 C 11 -0.000517( 12) 10 -0.007093( 26) 5 -0.002605( 39) 0 14 H 11 0.000132( 13) 10 0.000486( 27) 5 -0.000701( 40) 0 15 H 13 -0.000182( 14) 11 0.000326( 28) 10 -0.000283( 41) 0 16 H 13 0.000121( 15) 11 -0.000330( 29) 10 -0.000542( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016142083 RMS 0.003489946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 44 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38458 B2 0.00988 0.38778 B3 0.00470 0.00287 0.50989 B4 0.00338 0.00168 0.05211 0.58966 B5 0.00080 0.00264 0.00003 -0.00006 0.39840 B6 0.00099 -0.00261 0.00039 0.01002 0.00311 B7 0.00096 -0.00135 0.00837 0.00714 -0.00068 B8 -0.00089 0.00210 -0.00193 -0.00457 -0.00507 B9 0.00657 -0.00403 -0.03161 0.05897 0.00652 B10 0.00011 0.00213 -0.01458 -0.00379 0.00039 B11 -0.00084 0.00322 -0.00524 -0.00012 0.00072 B12 -0.00383 0.00124 -0.03849 -0.02111 0.00022 B13 -0.00003 -0.00149 0.00221 0.00185 -0.00069 B14 0.00362 -0.00133 -0.00580 0.00240 0.00032 B15 -0.00640 0.00532 0.00262 0.00120 -0.00054 A1 0.00348 0.02073 -0.02261 -0.03188 -0.00177 A2 -0.01321 0.01616 0.01515 -0.01576 0.00354 A3 0.01907 -0.01118 0.07320 0.17692 -0.00078 A4 -0.00109 0.00214 0.00031 0.03190 0.00212 A5 0.00077 0.00038 0.01195 0.03317 -0.01908 A6 -0.00138 0.00445 0.04090 -0.03816 -0.00388 A7 0.00363 0.01660 -0.03235 -0.08773 -0.03507 A8 0.02920 -0.03355 -0.03625 0.38868 0.06186 A9 0.01765 -0.00537 -0.12558 0.14903 0.01444 A10 0.00063 -0.00001 0.00763 -0.00776 0.00092 A11 0.00206 -0.00002 -0.07541 0.01013 0.01006 A12 0.00090 -0.00087 -0.00083 0.00249 0.00102 A13 0.00216 -0.00244 0.01558 -0.00666 0.00062 A14 -0.00278 0.00257 0.00262 -0.00083 -0.00051 D1 0.00587 0.00105 0.01243 -0.01380 0.00285 D2 -0.00792 0.00212 0.00031 -0.04656 -0.00565 D3 -0.00061 0.00120 -0.00979 0.01733 0.01450 D4 0.00091 0.00073 0.00555 -0.00652 -0.00789 D5 0.00011 0.00013 -0.00317 0.01095 0.00076 D6 -0.00104 0.00078 0.00531 -0.01333 0.00508 D7 0.00963 -0.00753 0.02409 0.11828 -0.00966 D8 -0.00405 -0.00044 0.06974 -0.09057 -0.00929 D9 0.00013 0.00062 -0.00203 -0.00253 -0.00384 D10 0.01467 -0.00918 -0.03326 0.01444 0.00875 D11 0.00038 -0.00136 0.00223 -0.00160 0.00052 D12 0.00269 -0.00265 0.02699 0.02521 0.00138 D13 0.00191 -0.00144 0.00706 -0.03736 -0.00212 B6 B7 B8 B9 B10 B6 0.39321 B7 0.00129 0.38808 B8 0.00241 -0.00431 0.13412 B9 0.00050 0.00510 -0.04390 0.22224 B10 0.00397 0.00038 -0.01142 0.06836 0.59685 B11 0.00004 0.00043 0.00789 -0.00218 0.00422 B12 -0.00154 0.00079 -0.00192 -0.03327 0.04567 B13 0.00013 -0.00121 -0.00534 0.00760 0.00779 B14 0.00034 0.00043 -0.00043 0.00377 0.00533 B15 0.00063 0.00066 0.00412 -0.00208 -0.00017 A1 -0.00154 0.00163 -0.00524 -0.00528 -0.01085 A2 -0.00288 0.00743 -0.00433 -0.00503 -0.00426 A3 0.01086 -0.01995 0.01628 0.07808 0.01379 A4 -0.01932 0.00460 -0.00351 -0.00880 -0.01009 A5 0.00225 -0.00196 -0.00278 -0.00824 -0.00865 A6 0.00087 0.00111 0.00071 -0.00261 -0.00034 A7 0.02282 0.00154 0.87323 -0.12825 -0.07941 A8 -0.01700 0.00308 -0.76998 0.59763 0.23150 A9 0.01048 -0.00029 0.10615 0.49819 0.26484 A10 -0.00012 0.00110 0.00093 0.04088 -0.03006 A11 0.00080 0.00088 0.01341 0.08447 0.21532 A12 -0.00017 0.00058 -0.00152 0.00238 0.04249 A13 -0.00052 0.00077 -0.00339 -0.00675 -0.01110 A14 -0.00016 -0.00114 -0.00405 -0.00553 -0.00289 D1 0.00095 0.00002 0.00001 -0.00729 0.02660 D2 0.00028 -0.00152 -0.00217 0.01210 -0.01304 D3 0.00918 0.00060 0.00763 -0.04318 0.00835 D4 -0.00857 -0.00135 -0.00490 0.02617 0.00177 D5 -0.00035 0.00598 0.00039 -0.00073 0.00036 D6 -0.00407 0.00279 -0.02665 0.01158 0.04829 D7 0.00966 -0.00091 0.07562 0.21488 -0.04589 D8 -0.00089 -0.00010 0.00224 -0.01788 -0.09421 D9 0.00100 -0.00089 -0.00174 -0.00319 0.03295 D10 0.00199 0.00160 0.06457 0.19408 0.11295 D11 -0.00061 0.00052 0.00742 -0.00837 0.00002 D12 0.00137 0.00147 -0.00163 -0.00558 -0.01458 D13 -0.00174 -0.00005 -0.00082 0.01758 -0.03195 B11 B12 B13 B14 B15 B11 0.39709 B12 -0.00296 0.51700 B13 0.00039 0.00727 0.38689 B14 -0.00139 0.00087 0.00199 0.39074 B15 0.00186 0.00405 -0.00026 0.00789 0.38340 A1 -0.00104 0.02171 -0.00055 -0.00089 0.00177 A2 -0.00151 0.00700 -0.00021 -0.00215 0.00618 A3 -0.00167 -0.08432 0.00426 0.00460 0.00660 A4 0.00135 0.00415 -0.00145 -0.00041 0.00024 A5 -0.00074 0.00480 -0.00003 -0.00047 -0.00011 A6 0.00018 -0.00029 -0.00028 -0.00051 0.00086 A7 0.03648 -0.02680 0.00909 0.01042 -0.01637 A8 -0.01861 -0.12858 -0.00503 0.01154 0.03476 A9 0.02650 -0.08788 -0.00180 0.03087 0.00215 A10 -0.01367 0.00856 -0.00205 0.00109 -0.00267 A11 -0.00144 0.02888 -0.02208 0.01918 -0.01282 A12 0.00365 -0.04044 0.00201 0.00106 -0.00382 A13 -0.00211 0.04507 -0.00134 0.00050 -0.01401 A14 0.00288 0.04449 0.00416 -0.01717 -0.00045 D1 -0.00270 0.02527 0.00128 0.00092 -0.00280 D2 0.00042 0.03695 -0.00057 0.00068 -0.00485 D3 0.00015 -0.00729 -0.00107 -0.00056 -0.00015 D4 0.00238 0.00291 -0.00109 0.00081 0.00078 D5 0.00202 -0.00153 -0.00038 0.00002 0.00126 D6 -0.04347 0.02056 0.00062 0.00376 -0.00199 D7 0.05652 -0.05726 0.00206 0.00773 0.00347 D8 -0.01821 0.08464 -0.00809 -0.00355 -0.00010 D9 0.00107 -0.00382 0.00337 0.00013 0.00115 D10 0.01627 0.02391 0.00623 0.00977 0.00967 D11 -0.00196 -0.00842 -0.00550 0.00045 -0.00143 D12 -0.00517 -0.00629 0.00259 0.00689 0.01236 D13 0.00038 0.00680 -0.00261 -0.01308 -0.00773 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28458 A3 -0.07187 -0.02349 0.79245 A4 0.00024 0.00072 -0.03636 0.26602 A5 -0.00401 -0.00436 0.02221 0.09235 0.26327 A6 0.00478 0.02326 0.13784 -0.02193 0.00616 A7 -0.01607 -0.02322 0.05557 0.00526 0.00237 A8 -0.09024 -0.02617 0.71149 -0.03210 -0.03362 A9 -0.08062 -0.05753 0.50730 -0.03770 -0.05075 A10 -0.00433 -0.00379 0.01175 -0.00510 0.00162 A11 -0.01574 0.00714 0.13313 -0.01590 -0.01566 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00008 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00069 A14 -0.00004 0.00050 0.00715 -0.00059 -0.00040 D1 -0.02741 -0.05797 -0.07505 -0.00543 -0.00146 D2 0.03892 -0.03083 -0.14035 0.00050 0.00102 D3 0.00392 0.00346 -0.01292 -0.01255 -0.05085 D4 -0.00598 -0.00220 0.00476 0.04879 0.01824 D5 0.00470 -0.01076 -0.02980 -0.00470 0.00406 D6 0.00074 -0.00053 -0.00948 0.00101 0.00513 D7 -0.03764 -0.06089 0.22849 -0.03644 -0.00188 D8 0.02320 -0.04059 -0.31157 0.01143 0.00637 D9 -0.00101 -0.00128 0.00578 0.00004 0.00069 D10 -0.03035 -0.04530 0.05778 -0.02094 -0.02237 D11 0.00040 0.00117 -0.00017 0.00117 0.00031 D12 -0.00466 0.00008 0.00589 -0.00341 -0.00236 D13 0.00643 -0.00283 -0.06441 0.00591 0.00484 A6 A7 A8 A9 A10 A6 0.29830 A7 0.00108 9.33170 A8 -0.00650 -8.72751 11.28813 A9 -0.00898 0.50778 2.16074 3.21467 A10 -0.00116 -0.04329 0.08811 0.08492 0.19636 A11 -0.00489 0.11288 0.38231 0.75963 0.01300 A12 0.00024 -0.00781 0.01323 -0.00166 -0.00553 A13 0.00080 0.00345 -0.06497 -0.09459 -0.00149 A14 -0.00059 -0.02687 -0.01395 -0.03322 -0.00225 D1 -0.00082 -0.01443 -0.09720 -0.01484 0.00106 D2 0.00132 -0.00031 -0.14525 -0.02433 -0.00285 D3 -0.00888 0.02091 0.00398 -0.03056 -0.00777 D4 -0.00457 -0.01659 -0.00251 0.04136 -0.00649 D5 -0.02723 0.00372 -0.00023 0.00426 0.00051 D6 -0.00091 -0.11806 0.11445 -0.10037 0.06612 D7 -0.00132 0.46693 0.82378 1.32076 -0.03056 D8 0.00474 0.23385 -0.52055 -0.29360 0.04133 D9 0.00006 -0.11557 0.16731 0.00490 -0.00476 D10 -0.00204 0.34235 0.88860 1.32865 0.00818 D11 -0.00021 -0.02701 0.01823 -0.01351 -0.02665 D12 0.00051 -0.03108 0.00932 -0.11037 0.00161 D13 0.00139 0.03854 -0.01893 -0.01575 0.00071 A11 A12 A13 A14 D1 A11 0.79267 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26256 A14 -0.01432 -0.02225 0.09019 0.26320 D1 0.00384 0.00009 -0.00152 0.00071 0.15940 D2 -0.06480 -0.00258 0.00340 -0.00215 0.10332 D3 -0.00714 -0.00139 0.00212 0.00271 -0.00093 D4 0.01028 0.00029 -0.00264 -0.00227 0.00214 D5 -0.00027 0.00037 -0.00014 -0.00073 0.01729 D6 0.04137 -0.00736 0.01245 0.00226 -0.00190 D7 0.00876 0.00665 -0.03363 -0.04014 -0.00903 D8 -0.28651 -0.03122 0.03230 -0.04184 0.04326 D9 0.00479 0.01802 0.00030 0.00064 -0.00035 D10 0.18645 -0.03002 -0.01920 -0.05447 0.00661 D11 0.02865 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08487 0.00560 -0.02192 -0.05111 0.00262 D13 -0.04472 0.00696 0.05552 0.01378 -0.00546 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00172 0.15182 D4 -0.00388 -0.03148 0.13668 D5 0.03667 -0.01988 -0.01526 0.09906 D6 0.00190 0.00026 -0.00327 0.00005 0.88910 D7 0.12179 -0.10372 -0.04684 -0.00216 -0.89565 D8 0.19677 -0.00453 0.00021 -0.00357 0.25755 D9 -0.00076 0.00055 -0.00419 -0.00095 0.22589 D10 0.04985 -0.01363 0.01544 0.00003 0.00521 D11 0.00054 -0.00008 -0.00033 -0.00176 0.00269 D12 -0.00307 0.00026 0.00188 0.00020 -0.00711 D13 0.02158 0.00135 -0.00457 -0.00102 0.00612 D7 D8 D9 D10 D11 D7 2.05980 D8 0.05853 0.97479 D9 -0.20327 -0.13889 0.26563 D10 0.75329 0.31018 0.02493 1.10914 D11 -0.00365 0.00120 0.00321 -0.06297 0.09909 D12 0.00726 0.03958 -0.00348 0.00045 -0.01600 D13 0.05473 0.15497 0.00246 0.16170 -0.01854 D12 D13 D12 0.14491 D13 -0.04532 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.92923 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04815 0.00000 0.00000 -0.00001 -0.00001 2.04814 B2 2.04775 0.00000 0.00000 0.00001 0.00001 2.04775 B3 2.84374 0.00000 0.00000 0.00000 0.00000 2.84374 B4 2.48859 0.00000 0.00000 0.00000 0.00000 2.48860 B5 2.02469 -0.00001 0.00000 -0.00003 -0.00003 2.02467 B6 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 B7 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 B8 6.06309 -0.00001 -0.00002 -0.00002 -0.00004 6.06305 B9 5.21038 0.00000 -0.00001 0.00001 -0.00001 5.21037 B10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48859 B11 2.02451 0.00000 0.00000 0.00000 0.00000 2.02451 B12 2.84374 0.00000 0.00000 0.00000 0.00000 2.84374 B13 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 B14 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 B15 2.04750 -0.00001 0.00000 -0.00001 -0.00001 2.04749 A1 1.88596 0.00000 0.00000 0.00000 0.00000 1.88596 A2 1.93278 0.00000 0.00000 0.00001 0.00001 1.93279 A3 2.14667 0.00000 0.00000 0.00000 0.00000 2.14667 A4 2.12801 0.00000 0.00000 0.00000 0.00000 2.12801 A5 2.13036 0.00000 0.00000 0.00001 0.00001 2.13036 A6 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 A7 1.85942 -0.00001 0.00000 0.00000 0.00000 1.85942 A8 1.53046 0.00000 0.00000 0.00000 0.00000 1.53046 A9 1.53042 0.00000 0.00000 0.00000 0.00000 1.53042 A10 1.35557 0.00000 0.00000 0.00001 0.00001 1.35557 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A12 2.09228 0.00000 0.00000 0.00000 0.00000 2.09228 A13 1.93971 0.00000 0.00000 0.00000 0.00000 1.93971 A14 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 D1 2.12831 0.00000 0.00000 0.00002 0.00002 2.12833 D2 0.66491 0.00000 0.00000 -0.00001 -0.00001 0.66489 D3 -0.13125 0.00000 0.00000 0.00000 0.00000 -0.13126 D4 3.01494 -0.00001 0.00000 -0.00002 -0.00002 3.01492 D5 3.00437 0.00000 0.00000 -0.00001 -0.00001 3.00436 D6 1.14691 0.00001 0.00000 0.00001 0.00001 1.14691 D7 1.15887 0.00000 0.00000 0.00000 0.00000 1.15887 D8 -0.96579 0.00000 0.00000 0.00000 0.00000 -0.96579 D9 1.18811 0.00000 0.00000 -0.00001 -0.00001 1.18810 D10 1.15884 0.00000 0.00000 0.00000 0.00000 1.15884 D11 -1.84129 0.00000 0.00000 0.00001 0.00002 -1.84127 D12 -3.52178 0.00000 0.00000 0.00000 0.00000 -3.52178 D13 0.66498 0.00000 0.00000 0.00000 0.00000 0.66498 Item Value Threshold Pt 44 Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in energy=-4.914581D-10 Optimization completed. -- Optimized point # 44 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0838 -DE/DX = -0.0001 ! ! B2 1.0836 -DE/DX = 0.0 ! ! B3 1.5048 -DE/DX = -0.0005 ! ! B4 1.3169 -DE/DX = -0.0011 ! ! B5 1.0714 -DE/DX = -0.0004 ! ! B6 1.0739 -DE/DX = 0.0004 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.2084 -DE/DX = 0.0017 ! ! B9 2.7572 -DE/DX = 0.0161 ! ! B10 1.3169 -DE/DX = -0.0011 ! ! B11 1.0713 -DE/DX = -0.0004 ! ! B12 1.5048 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.084 -DE/DX = -0.0002 ! ! B15 1.0835 -DE/DX = 0.0001 ! ! A1 108.0578 -DE/DX = -0.0004 ! ! A2 110.7405 -DE/DX = -0.0006 ! ! A3 122.9952 -DE/DX = -0.0075 ! ! A4 121.9261 -DE/DX = 0.0008 ! ! A5 122.0608 -DE/DX = -0.0011 ! ! A6 116.659 -DE/DX = -0.0004 ! ! A7 106.5366 -DE/DX = -0.0048 ! ! A8 87.6887 -DE/DX = 0.004 ! ! A9 87.6865 -DE/DX = 0.0024 ! ! A10 77.6687 -DE/DX = 0.0017 ! ! A11 122.9982 -DE/DX = -0.0071 ! ! A12 119.8786 -DE/DX = 0.0005 ! ! A13 111.1374 -DE/DX = 0.0003 ! ! A14 110.742 -DE/DX = -0.0003 ! ! D1 121.9443 -DE/DX = 0.0001 ! ! D2 38.0956 -DE/DX = -0.0008 ! ! D3 -7.5205 -DE/DX = -0.0014 ! ! D4 172.7422 -DE/DX = 0.0031 ! ! D5 172.1371 -DE/DX = 0.0008 ! ! D6 65.7134 -DE/DX = -0.0017 ! ! D7 66.3981 -DE/DX = -0.0033 ! ! D8 -55.3355 -DE/DX = 0.0073 ! ! D9 68.0732 -DE/DX = 0.0004 ! ! D10 66.3967 -DE/DX = -0.0026 ! ! D11 -105.4971 -DE/DX = -0.0007 ! ! D12 -201.7831 -DE/DX = -0.0003 ! ! D13 38.1007 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.43998 NET REACTION COORDINATE UP TO THIS POINT = 4.39579 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084409( 1) 3 3 H 1 1.083413( 2) 2 108.039( 16) 4 4 C 1 1.505078( 3) 3 110.710( 17) 2 121.847( 30) 0 5 5 C 4 1.316850( 4) 1 123.049( 18) 3 37.824( 31) 0 6 6 H 5 1.070715( 5) 4 121.925( 19) 1 -7.164( 32) 0 7 7 H 5 1.074471( 6) 4 122.046( 20) 1 173.028( 33) 0 8 8 H 4 1.076024( 7) 1 116.641( 21) 5 172.435( 34) 0 9 9 H 5 3.231186( 8) 4 106.085( 22) 1 65.714( 35) 0 10 10 C 5 2.775115( 9) 4 87.412( 23) 1 66.421( 36) 0 11 11 C 10 1.316838( 10) 5 87.408( 24) 4 -55.292( 37) 0 12 12 H 10 1.071325( 11) 5 77.542( 25) 4 68.214( 38) 0 13 13 C 11 1.505082( 12) 10 123.058( 26) 5 66.418( 39) 0 14 14 H 11 1.076015( 13) 10 119.875( 27) 5 -105.780( 40) 0 15 15 H 13 1.083786( 14) 11 111.088( 28) 10 -202.136( 41) 0 16 16 H 13 1.084088( 15) 11 110.707( 29) 10 37.826( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084409 3 1 0 1.030157 0.000000 -0.335498 4 6 0 -0.736128 1.195892 -0.541497 5 6 0 -0.540352 1.671277 -1.753840 6 1 0 0.238510 1.300840 -2.388333 7 1 0 -1.149880 2.455269 -2.164106 8 1 0 -1.535492 1.585424 0.064399 9 1 0 -1.569869 -0.616895 -3.789749 10 6 0 -1.628347 -0.691782 -2.720008 11 6 0 -0.718505 -1.329669 -2.013361 12 1 0 -2.473132 -0.219042 -2.261107 13 6 0 -0.692961 -1.321062 -0.508520 14 1 0 0.122450 -1.784031 -2.507484 15 1 0 -0.146101 -2.173614 -0.122912 16 1 0 -1.699577 -1.358774 -0.107835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084409 0.000000 3 H 1.083413 1.754241 0.000000 4 C 1.505078 2.148398 2.142979 0.000000 5 C 2.482157 3.337784 2.696546 1.316850 0.000000 6 H 2.730056 3.716047 2.555977 2.090870 1.070715 7 H 3.468995 4.231244 3.758287 2.095252 1.074471 8 H 2.208043 2.431405 3.042375 1.076024 2.074528 9 H 4.148161 5.157757 4.367212 3.812147 3.231186 10 C 3.244768 4.195672 3.637594 3.017496 2.775115 11 C 2.517517 3.446803 2.764247 2.923210 3.017411 12 H 3.358119 4.166154 4.003622 2.824231 2.750685 13 C 1.576069 2.182389 2.178136 2.517540 3.244719 14 H 3.079811 4.012413 2.953679 3.671812 3.598116 15 H 2.181983 2.490696 2.480600 3.446290 4.195062 16 H 2.178637 2.481184 3.057703 2.764528 3.637904 6 7 8 9 10 6 H 0.000000 7 H 1.819509 0.000000 8 H 3.040389 2.423130 0.000000 9 H 2.985281 3.501042 4.439127 0.000000 10 C 2.750582 3.231391 3.598224 1.073952 0.000000 11 C 2.824191 3.812423 3.671828 2.094856 1.316838 12 H 3.111146 2.985355 3.089214 1.819593 1.071325 13 C 3.357931 4.148544 3.079896 3.468613 2.482261 14 H 3.089351 4.439414 4.551547 2.422881 2.074479 15 H 4.165559 5.157577 4.011965 4.230387 3.337331 16 H 4.003798 4.367762 2.953793 3.758150 2.696924 11 12 13 14 15 11 C 0.000000 12 H 2.091313 0.000000 13 C 1.505082 2.730388 0.000000 14 H 1.076015 3.040879 2.207961 0.000000 15 H 2.147949 3.715817 1.083786 2.431065 0.000000 16 H 2.143450 2.556160 1.084088 3.042851 1.754274 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0392 H2-C1-C4=111.0867 H3-C1-C4=110.7102 C1-C4-C5=123.0489 C4-C5-H6=121.925 C4-C5-H7=122.0458 H6-C5-H7=116.0289 C1-C4-H8=116.641 C5-C4-H8=119.8782 C4-C5-H9=106.085 H6-C5-H9= 67.2563 H7-C5-H9= 95.4729 C4-C5-C10= 87.4116 H6-C5-C10= 77.5419 H7-C5-C10=105.4247 H9-C5-C10= 18.6865 C5-C10-C11= 87.4078 C5-C10-H12= 77.5418 C11-C10-H12=121.9189 C10-C11-C13=123.0585 C10-C11-H14=119.8753 C13-C11-H14=116.6342 C11-C13-H15=111.0882 C11-C13-H16=110.7069 H15-C13-H16=108.0384 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759350 1.215979 -0.210941 2 1 0 -1.232029 2.108808 0.183234 3 1 0 -0.816799 1.255402 -1.292112 4 6 0 -1.427777 -0.026737 0.312626 5 6 0 -1.355437 -1.192022 -0.296449 6 1 0 -0.907622 -1.298797 -1.263140 7 1 0 -1.744444 -2.091119 0.144897 8 1 0 -1.875838 0.041087 1.288572 9 1 0 1.744596 -2.090548 -0.144759 10 6 0 1.355625 -1.191937 0.296346 11 6 0 1.427781 -0.026603 -0.312629 12 1 0 0.907559 -1.298807 1.263586 13 6 0 0.759234 1.216096 0.210837 14 1 0 1.875820 0.041314 -1.288568 15 1 0 1.231576 2.108442 -0.183123 16 1 0 0.816726 1.255573 1.292679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6150788 3.5662069 2.2958265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5128640095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.677684059 A.U. after 13 cycles Convg = 0.1900D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032523 -0.000183583 -0.001581150 2 1 0.000218886 -0.000051076 -0.000465758 3 1 0.000087810 -0.000009057 -0.000361176 4 6 0.000711338 0.002453933 0.001916279 5 6 0.003084899 0.010969285 0.005830355 6 1 0.000492726 0.000718400 -0.000067044 7 1 0.000808690 0.001142578 0.001096503 8 1 0.000279338 0.000121812 0.000323540 9 1 -0.000419885 -0.001688692 -0.000479210 10 6 -0.003163854 -0.011273180 -0.004431637 11 6 -0.000325665 -0.003046977 -0.000866612 12 1 -0.000283252 -0.000688285 -0.000535021 13 6 -0.001370114 0.001665020 -0.000417026 14 1 -0.000090185 -0.000410285 0.000148329 15 1 -0.000182969 -0.000006705 0.000141358 16 1 0.000184760 0.000286810 -0.000251730 ------------------------------------------------------------------- Cartesian Forces: Max 0.011273180 RMS 0.002728423 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000466( 1) 3 H 1 0.000195( 2) 2 -0.000449( 16) 4 C 1 -0.000539( 3) 3 -0.000590( 17) 2 0.000100( 30) 0 5 C 4 -0.001185( 4) 1 -0.007509( 18) 3 -0.000829( 31) 0 6 H 5 0.000150( 5) 4 0.000751( 19) 1 -0.001334( 32) 0 7 H 5 -0.000044( 6) 4 -0.001087( 20) 1 0.002917( 33) 0 8 H 4 0.000019( 7) 1 -0.000375( 21) 5 0.000734( 34) 0 9 H 5 0.001632( 8) 4 -0.004340( 22) 1 -0.001764( 35) 0 10 C 5 0.015687( 9) 4 0.004088( 23) 1 -0.002810( 36) 0 11 C 10 -0.001169( 10) 5 0.002833( 24) 4 0.007467( 37) 0 12 H 10 -0.000310( 11) 5 0.001693( 25) 4 0.000419( 38) 0 13 C 11 -0.000539( 12) 10 -0.007104( 26) 5 -0.002333( 39) 0 14 H 11 0.000035( 13) 10 0.000466( 27) 5 -0.000671( 40) 0 15 H 13 -0.000037( 14) 11 0.000332( 28) 10 -0.000307( 41) 0 16 H 13 -0.000275( 15) 11 -0.000328( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015686805 RMS 0.003427650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 45 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38458 B2 0.00988 0.38778 B3 0.00470 0.00287 0.50989 B4 0.00338 0.00168 0.05211 0.58966 B5 0.00080 0.00264 0.00003 -0.00006 0.39840 B6 0.00099 -0.00261 0.00039 0.01002 0.00311 B7 0.00096 -0.00135 0.00837 0.00714 -0.00068 B8 -0.00089 0.00210 -0.00193 -0.00457 -0.00507 B9 0.00657 -0.00403 -0.03161 0.05897 0.00652 B10 0.00011 0.00213 -0.01458 -0.00379 0.00039 B11 -0.00084 0.00322 -0.00524 -0.00012 0.00072 B12 -0.00383 0.00124 -0.03849 -0.02111 0.00022 B13 -0.00003 -0.00149 0.00221 0.00185 -0.00069 B14 0.00362 -0.00133 -0.00580 0.00240 0.00032 B15 -0.00640 0.00532 0.00262 0.00120 -0.00054 A1 0.00348 0.02073 -0.02261 -0.03188 -0.00177 A2 -0.01321 0.01616 0.01515 -0.01576 0.00354 A3 0.01907 -0.01118 0.07320 0.17692 -0.00078 A4 -0.00109 0.00214 0.00031 0.03190 0.00212 A5 0.00077 0.00038 0.01195 0.03317 -0.01908 A6 -0.00138 0.00445 0.04090 -0.03816 -0.00388 A7 0.00363 0.01660 -0.03235 -0.08773 -0.03507 A8 0.02920 -0.03355 -0.03625 0.38868 0.06186 A9 0.01765 -0.00537 -0.12558 0.14903 0.01444 A10 0.00063 -0.00001 0.00763 -0.00776 0.00092 A11 0.00206 -0.00002 -0.07541 0.01013 0.01006 A12 0.00090 -0.00087 -0.00083 0.00249 0.00102 A13 0.00216 -0.00244 0.01558 -0.00666 0.00062 A14 -0.00278 0.00257 0.00262 -0.00083 -0.00051 D1 0.00587 0.00105 0.01243 -0.01380 0.00285 D2 -0.00792 0.00212 0.00031 -0.04656 -0.00565 D3 -0.00061 0.00120 -0.00979 0.01733 0.01450 D4 0.00091 0.00073 0.00555 -0.00652 -0.00789 D5 0.00011 0.00013 -0.00317 0.01095 0.00076 D6 -0.00104 0.00078 0.00531 -0.01333 0.00508 D7 0.00963 -0.00753 0.02409 0.11828 -0.00966 D8 -0.00405 -0.00044 0.06974 -0.09057 -0.00929 D9 0.00013 0.00062 -0.00203 -0.00253 -0.00384 D10 0.01467 -0.00918 -0.03326 0.01444 0.00875 D11 0.00038 -0.00136 0.00223 -0.00160 0.00052 D12 0.00269 -0.00265 0.02699 0.02521 0.00138 D13 0.00191 -0.00144 0.00706 -0.03736 -0.00212 B6 B7 B8 B9 B10 B6 0.39321 B7 0.00129 0.38808 B8 0.00241 -0.00431 0.13412 B9 0.00050 0.00510 -0.04390 0.22224 B10 0.00397 0.00038 -0.01142 0.06836 0.59685 B11 0.00004 0.00043 0.00789 -0.00218 0.00422 B12 -0.00154 0.00079 -0.00192 -0.03327 0.04567 B13 0.00013 -0.00121 -0.00534 0.00760 0.00779 B14 0.00034 0.00043 -0.00043 0.00377 0.00533 B15 0.00063 0.00066 0.00412 -0.00208 -0.00017 A1 -0.00154 0.00163 -0.00524 -0.00528 -0.01085 A2 -0.00288 0.00743 -0.00433 -0.00503 -0.00426 A3 0.01086 -0.01995 0.01628 0.07808 0.01379 A4 -0.01932 0.00460 -0.00351 -0.00880 -0.01009 A5 0.00225 -0.00196 -0.00278 -0.00824 -0.00865 A6 0.00087 0.00111 0.00071 -0.00261 -0.00034 A7 0.02282 0.00154 0.87323 -0.12825 -0.07941 A8 -0.01700 0.00308 -0.76998 0.59763 0.23150 A9 0.01048 -0.00029 0.10615 0.49819 0.26484 A10 -0.00012 0.00110 0.00093 0.04088 -0.03006 A11 0.00080 0.00088 0.01341 0.08447 0.21532 A12 -0.00017 0.00058 -0.00152 0.00238 0.04249 A13 -0.00052 0.00077 -0.00339 -0.00675 -0.01110 A14 -0.00016 -0.00114 -0.00405 -0.00553 -0.00289 D1 0.00095 0.00002 0.00001 -0.00729 0.02660 D2 0.00028 -0.00152 -0.00217 0.01210 -0.01304 D3 0.00918 0.00060 0.00763 -0.04318 0.00835 D4 -0.00857 -0.00135 -0.00490 0.02617 0.00177 D5 -0.00035 0.00598 0.00039 -0.00073 0.00036 D6 -0.00407 0.00279 -0.02665 0.01158 0.04829 D7 0.00966 -0.00091 0.07562 0.21488 -0.04589 D8 -0.00089 -0.00010 0.00224 -0.01788 -0.09421 D9 0.00100 -0.00089 -0.00174 -0.00319 0.03295 D10 0.00199 0.00160 0.06457 0.19408 0.11295 D11 -0.00061 0.00052 0.00742 -0.00837 0.00002 D12 0.00137 0.00147 -0.00163 -0.00558 -0.01458 D13 -0.00174 -0.00005 -0.00082 0.01758 -0.03195 B11 B12 B13 B14 B15 B11 0.39709 B12 -0.00296 0.51700 B13 0.00039 0.00727 0.38689 B14 -0.00139 0.00087 0.00199 0.39074 B15 0.00186 0.00405 -0.00026 0.00789 0.38340 A1 -0.00104 0.02171 -0.00055 -0.00089 0.00177 A2 -0.00151 0.00700 -0.00021 -0.00215 0.00618 A3 -0.00167 -0.08432 0.00426 0.00460 0.00660 A4 0.00135 0.00415 -0.00145 -0.00041 0.00024 A5 -0.00074 0.00480 -0.00003 -0.00047 -0.00011 A6 0.00018 -0.00029 -0.00028 -0.00051 0.00086 A7 0.03648 -0.02680 0.00909 0.01042 -0.01637 A8 -0.01861 -0.12858 -0.00503 0.01154 0.03476 A9 0.02650 -0.08788 -0.00180 0.03087 0.00215 A10 -0.01367 0.00856 -0.00205 0.00109 -0.00267 A11 -0.00144 0.02888 -0.02208 0.01918 -0.01282 A12 0.00365 -0.04044 0.00201 0.00106 -0.00382 A13 -0.00211 0.04507 -0.00134 0.00050 -0.01401 A14 0.00288 0.04449 0.00416 -0.01717 -0.00045 D1 -0.00270 0.02527 0.00128 0.00092 -0.00280 D2 0.00042 0.03695 -0.00057 0.00068 -0.00485 D3 0.00015 -0.00729 -0.00107 -0.00056 -0.00015 D4 0.00238 0.00291 -0.00109 0.00081 0.00078 D5 0.00202 -0.00153 -0.00038 0.00002 0.00126 D6 -0.04347 0.02056 0.00062 0.00376 -0.00199 D7 0.05652 -0.05726 0.00206 0.00773 0.00347 D8 -0.01821 0.08464 -0.00809 -0.00355 -0.00010 D9 0.00107 -0.00382 0.00337 0.00013 0.00115 D10 0.01627 0.02391 0.00623 0.00977 0.00967 D11 -0.00196 -0.00842 -0.00550 0.00045 -0.00143 D12 -0.00517 -0.00629 0.00259 0.00689 0.01236 D13 0.00038 0.00680 -0.00261 -0.01308 -0.00773 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28458 A3 -0.07187 -0.02349 0.79245 A4 0.00024 0.00072 -0.03636 0.26602 A5 -0.00401 -0.00436 0.02221 0.09235 0.26327 A6 0.00478 0.02326 0.13784 -0.02193 0.00616 A7 -0.01607 -0.02322 0.05557 0.00526 0.00237 A8 -0.09024 -0.02617 0.71149 -0.03210 -0.03362 A9 -0.08062 -0.05753 0.50730 -0.03770 -0.05075 A10 -0.00433 -0.00379 0.01175 -0.00510 0.00162 A11 -0.01574 0.00714 0.13313 -0.01590 -0.01566 A12 -0.00008 0.00107 0.00519 -0.00163 -0.00008 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00069 A14 -0.00004 0.00050 0.00715 -0.00059 -0.00040 D1 -0.02741 -0.05797 -0.07505 -0.00543 -0.00146 D2 0.03892 -0.03083 -0.14035 0.00050 0.00102 D3 0.00392 0.00346 -0.01292 -0.01255 -0.05085 D4 -0.00598 -0.00220 0.00476 0.04879 0.01824 D5 0.00470 -0.01076 -0.02980 -0.00470 0.00406 D6 0.00074 -0.00053 -0.00948 0.00101 0.00513 D7 -0.03764 -0.06089 0.22849 -0.03644 -0.00188 D8 0.02320 -0.04059 -0.31157 0.01143 0.00637 D9 -0.00101 -0.00128 0.00578 0.00004 0.00069 D10 -0.03035 -0.04530 0.05778 -0.02094 -0.02237 D11 0.00040 0.00117 -0.00017 0.00117 0.00031 D12 -0.00466 0.00008 0.00589 -0.00341 -0.00236 D13 0.00643 -0.00283 -0.06441 0.00591 0.00484 A6 A7 A8 A9 A10 A6 0.29830 A7 0.00108 9.33170 A8 -0.00650 -8.72751 11.28813 A9 -0.00898 0.50778 2.16074 3.21467 A10 -0.00116 -0.04329 0.08811 0.08492 0.19636 A11 -0.00489 0.11288 0.38231 0.75963 0.01300 A12 0.00024 -0.00781 0.01323 -0.00166 -0.00553 A13 0.00080 0.00345 -0.06497 -0.09459 -0.00149 A14 -0.00059 -0.02687 -0.01395 -0.03322 -0.00225 D1 -0.00082 -0.01443 -0.09720 -0.01484 0.00106 D2 0.00132 -0.00031 -0.14525 -0.02433 -0.00285 D3 -0.00888 0.02091 0.00398 -0.03056 -0.00777 D4 -0.00457 -0.01659 -0.00251 0.04136 -0.00649 D5 -0.02723 0.00372 -0.00023 0.00426 0.00051 D6 -0.00091 -0.11806 0.11445 -0.10037 0.06612 D7 -0.00132 0.46693 0.82378 1.32076 -0.03056 D8 0.00474 0.23385 -0.52055 -0.29360 0.04133 D9 0.00006 -0.11557 0.16731 0.00490 -0.00476 D10 -0.00204 0.34235 0.88860 1.32865 0.00818 D11 -0.00021 -0.02701 0.01823 -0.01351 -0.02665 D12 0.00051 -0.03108 0.00932 -0.11037 0.00161 D13 0.00139 0.03854 -0.01893 -0.01575 0.00071 A11 A12 A13 A14 D1 A11 0.79267 A12 0.14355 0.29836 A13 -0.01224 0.00571 0.26256 A14 -0.01432 -0.02225 0.09019 0.26320 D1 0.00384 0.00009 -0.00152 0.00071 0.15940 D2 -0.06480 -0.00258 0.00340 -0.00215 0.10332 D3 -0.00714 -0.00139 0.00212 0.00271 -0.00093 D4 0.01028 0.00029 -0.00264 -0.00227 0.00214 D5 -0.00027 0.00037 -0.00014 -0.00073 0.01729 D6 0.04137 -0.00736 0.01245 0.00226 -0.00190 D7 0.00876 0.00665 -0.03363 -0.04014 -0.00903 D8 -0.28651 -0.03122 0.03230 -0.04184 0.04326 D9 0.00479 0.01802 0.00030 0.00064 -0.00035 D10 0.18645 -0.03002 -0.01920 -0.05447 0.00661 D11 0.02865 0.02708 -0.00391 0.00453 -0.00075 D12 -0.08487 0.00560 -0.02192 -0.05111 0.00262 D13 -0.04472 0.00696 0.05552 0.01378 -0.00546 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00172 0.15182 D4 -0.00388 -0.03148 0.13668 D5 0.03667 -0.01988 -0.01526 0.09906 D6 0.00190 0.00026 -0.00327 0.00005 0.88910 D7 0.12179 -0.10372 -0.04684 -0.00216 -0.89565 D8 0.19677 -0.00453 0.00021 -0.00357 0.25755 D9 -0.00076 0.00055 -0.00419 -0.00095 0.22589 D10 0.04985 -0.01363 0.01544 0.00003 0.00521 D11 0.00054 -0.00008 -0.00033 -0.00176 0.00269 D12 -0.00307 0.00026 0.00188 0.00020 -0.00711 D13 0.02158 0.00135 -0.00457 -0.00102 0.00612 D7 D8 D9 D10 D11 D7 2.05980 D8 0.05853 0.97479 D9 -0.20327 -0.13889 0.26563 D10 0.75329 0.31018 0.02493 1.10914 D11 -0.00365 0.00120 0.00321 -0.06297 0.09909 D12 0.00726 0.03958 -0.00348 0.00045 -0.01600 D13 0.05473 0.15497 0.00246 0.16170 -0.01854 D12 D13 D12 0.14491 D13 -0.04532 0.17479 ANGLE THETA= 144.26306 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 100 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04924 -0.00038 0.00000 -0.00076 -0.00076 2.04848 B2 2.04735 0.00017 0.00000 0.00034 0.00034 2.04769 B3 2.84419 0.00001 0.00000 0.00002 0.00002 2.84420 B4 2.48849 -0.00001 0.00000 -0.00002 -0.00002 2.48847 B5 2.02336 0.00061 0.00000 0.00116 0.00116 2.02452 B6 2.03046 -0.00041 0.00000 -0.00079 -0.00079 2.02967 B7 2.03339 -0.00012 0.00000 -0.00021 -0.00021 2.03318 B8 6.10606 0.00002 0.00000 -0.00006 -0.00006 6.10600 B9 5.24421 0.00004 0.00000 0.00000 0.00000 5.24421 B10 2.48846 -0.00001 0.00000 0.00000 0.00000 2.48847 B11 2.02451 0.00006 0.00000 0.00011 0.00011 2.02462 B12 2.84419 0.00000 0.00000 0.00001 0.00001 2.84421 B13 2.03337 -0.00010 0.00000 -0.00019 -0.00019 2.03318 B14 2.04806 0.00015 0.00000 0.00031 0.00031 2.04837 B15 2.04863 -0.00041 0.00000 -0.00082 -0.00082 2.04781 A1 1.88564 0.00000 0.00000 0.00001 0.00001 1.88565 A2 1.93226 0.00000 0.00000 -0.00002 -0.00002 1.93224 A3 2.14761 0.00000 0.00000 0.00003 0.00003 2.14764 A4 2.12799 -0.00002 0.00000 -0.00006 -0.00006 2.12793 A5 2.13010 0.00002 0.00000 0.00007 0.00007 2.13017 A6 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 A7 1.85153 0.00006 0.00000 0.00007 0.00007 1.85160 A8 1.52562 0.00001 0.00000 0.00003 0.00003 1.52565 A9 1.52555 0.00005 0.00000 0.00006 0.00006 1.52561 A10 1.35336 0.00002 0.00000 0.00005 0.00005 1.35341 A11 2.14778 -0.00004 0.00000 -0.00006 -0.00006 2.14771 A12 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A13 1.93886 -0.00001 0.00000 -0.00003 -0.00003 1.93883 A14 1.93220 0.00001 0.00000 0.00004 0.00004 1.93225 D1 2.12663 0.00001 0.00000 0.00002 0.00002 2.12665 D2 0.66015 -0.00001 0.00000 0.00001 0.00001 0.66016 D3 -0.12503 -0.00002 0.00000 -0.00015 -0.00015 -0.12518 D4 3.01991 -0.00001 0.00000 -0.00008 -0.00008 3.01983 D5 3.00956 -0.00001 0.00000 -0.00011 -0.00011 3.00945 D6 1.14693 -0.00002 0.00000 -0.00009 -0.00009 1.14683 D7 1.15926 0.00000 0.00000 -0.00007 -0.00007 1.15920 D8 -0.96503 0.00003 0.00000 0.00005 0.00005 -0.96498 D9 1.19056 0.00002 0.00000 0.00007 0.00007 1.19063 D10 1.15922 -0.00001 0.00000 -0.00005 -0.00005 1.15917 D11 -1.84621 0.00000 0.00000 0.00004 0.00004 -1.84617 D12 -3.52794 0.00001 0.00000 0.00005 0.00005 -3.52789 D13 0.66019 0.00000 0.00000 0.00003 0.00003 0.66021 Item Value Threshold Pt 45 Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in energy=-6.781099D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084008( 1) 3 3 H 1 1.083590( 2) 2 108.040( 16) 4 4 C 1 1.505088( 3) 3 110.709( 17) 2 121.848( 30) 0 5 5 C 4 1.316841( 4) 1 123.051( 18) 3 37.824( 31) 0 6 6 H 5 1.071328( 5) 4 121.921( 19) 1 -7.172( 32) 0 7 7 H 5 1.074054( 6) 4 122.050( 20) 1 173.023( 33) 0 8 8 H 4 1.075912( 7) 1 116.639( 21) 5 172.429( 34) 0 9 9 H 5 3.231156( 8) 4 106.089( 22) 1 65.709( 35) 0 10 10 C 5 2.775116( 9) 4 87.414( 23) 1 66.417( 36) 0 11 11 C 10 1.316840( 10) 5 87.411( 24) 4 -55.289( 37) 0 12 12 H 10 1.071381( 11) 5 77.545( 25) 4 68.218( 38) 0 13 13 C 11 1.505089( 12) 10 123.055( 26) 5 66.416( 39) 0 14 14 H 11 1.075912( 13) 10 119.876( 27) 5 -105.778( 40) 0 15 15 H 13 1.083949( 14) 11 111.087( 28) 10 -202.133( 41) 0 16 16 H 13 1.083655( 15) 11 110.710( 29) 10 37.827( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084008 3 1 0 1.030323 0.000000 -0.335562 4 6 0 -0.736117 1.195892 -0.541537 5 6 0 -0.540371 1.671263 -1.753880 6 1 0 0.239026 1.300658 -2.388653 7 1 0 -1.149681 2.454896 -2.164067 8 1 0 -1.535455 1.585329 0.064256 9 1 0 -1.569615 -0.616895 -3.789895 10 6 0 -1.628209 -0.691849 -2.720095 11 6 0 -0.718409 -1.329762 -2.013414 12 1 0 -2.473121 -0.219147 -2.261254 13 6 0 -0.692992 -1.321098 -0.508565 14 1 0 0.122513 -1.784040 -2.507449 15 1 0 -0.146056 -2.173759 -0.122850 16 1 0 -1.699222 -1.358777 -0.108079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084008 0.000000 3 H 1.083590 1.754065 0.000000 4 C 1.505088 2.148121 2.143104 0.000000 5 C 2.482180 3.337473 2.696632 1.316841 0.000000 6 H 2.730294 3.715940 2.555981 2.091343 1.071328 7 H 3.468640 4.230634 3.757973 2.094929 1.074054 8 H 2.207944 2.431210 3.042423 1.075912 2.074414 9 H 4.148199 5.157439 4.367225 3.812183 3.231156 10 C 3.244787 4.195345 3.637643 3.017534 2.775116 11 C 2.517581 3.446506 2.764329 2.923297 3.017484 12 H 3.358217 4.165948 4.003802 2.824348 2.750746 13 C 1.576127 2.182161 2.178312 2.517575 3.244739 14 H 3.079790 4.012028 2.953643 3.671790 3.598111 15 H 2.182121 2.490595 2.480795 3.446450 4.195228 16 H 2.178373 2.480866 3.057522 2.764379 3.637683 6 7 8 9 10 6 H 0.000000 7 H 1.819673 0.000000 8 H 3.040819 2.422889 0.000000 9 H 2.985242 3.500794 4.439081 0.000000 10 C 2.750729 3.231124 3.598160 1.074022 0.000000 11 C 2.824286 3.812129 3.671789 2.094902 1.316840 12 H 3.111555 2.985204 3.089231 1.819689 1.071381 13 C 3.358123 4.148178 3.079803 3.468645 2.482227 14 H 3.089182 4.439027 4.551392 2.422848 2.074398 15 H 4.165780 5.157352 4.012004 4.230552 3.337442 16 H 4.003800 4.367285 2.953689 3.758053 2.696751 11 12 13 14 15 11 C 0.000000 12 H 2.091388 0.000000 13 C 1.505089 2.730398 0.000000 14 H 1.075912 3.040857 2.207917 0.000000 15 H 2.148058 3.715980 1.083949 2.431116 0.000000 16 H 2.143161 2.556138 1.083655 3.042457 1.754063 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0397 H2-C1-C4=111.0882 H3-C1-C4=110.7089 C1-C4-C5=123.0509 C4-C5-H6=121.9214 C4-C5-H7=122.0496 H6-C5-H7=116.0288 C1-C4-H8=116.6394 C5-C4-H8=119.8771 C4-C5-H9=106.0888 H6-C5-H9= 67.2577 H7-C5-H9= 95.4697 C4-C5-C10= 87.4135 H6-C5-C10= 77.5441 H7-C5-C10=105.4225 H9-C5-C10= 18.6884 C5-C10-C11= 87.4112 C5-C10-H12= 77.5446 C11-C10-H12=121.9214 C10-C11-C13=123.0549 C10-C11-H14=119.8756 C13-C11-H14=116.6369 C11-C13-H15=111.0866 C11-C13-H16=110.7095 H15-C13-H16=108.0391 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759402 1.215983 -0.210919 2 1 0 -1.231915 2.108495 0.183070 3 1 0 -0.816830 1.255368 -1.292269 4 6 0 -1.427825 -0.026746 0.312650 5 6 0 -1.355454 -1.192053 -0.296358 6 1 0 -0.907453 -1.298846 -1.263640 7 1 0 -1.744234 -2.090831 0.144824 8 1 0 -1.875787 0.041082 1.288517 9 1 0 1.744555 -2.090585 -0.144856 10 6 0 1.355630 -1.191915 0.296338 11 6 0 1.427817 -0.026573 -0.312625 12 1 0 0.907626 -1.298822 1.263665 13 6 0 0.759229 1.216085 0.210907 14 1 0 1.875774 0.041334 -1.288489 15 1 0 1.231615 2.108581 -0.183106 16 1 0 0.816677 1.255537 1.292319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6151444 3.5661302 2.2958158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5134181714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.677684956 A.U. after 7 cycles Convg = 0.9640D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080974 -0.000188523 -0.001895313 2 1 0.000216978 -0.000053911 -0.000186770 3 1 -0.000031054 -0.000010152 -0.000328044 4 6 0.000779016 0.002393719 0.001870945 5 6 0.003586878 0.010604649 0.005667297 6 1 0.000156828 0.000875435 0.000209558 7 1 0.000639583 0.001366049 0.000973852 8 1 0.000215369 0.000155142 0.000371456 9 1 -0.000426381 -0.001693563 -0.000428417 10 6 -0.003193263 -0.011257106 -0.004470227 11 6 -0.000384575 -0.003002000 -0.000825654 12 1 -0.000246237 -0.000704074 -0.000550938 13 6 -0.001031475 0.001596775 -0.000484634 14 1 -0.000032137 -0.000440618 0.000117181 15 1 -0.000234384 0.000081137 0.000101453 16 1 -0.000096120 0.000277043 -0.000141745 ------------------------------------------------------------------- Cartesian Forces: Max 0.011257106 RMS 0.002702033 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000187( 1) 3 H 1 0.000072( 2) 2 -0.000444( 16) 4 C 1 -0.000536( 3) 3 -0.000593( 17) 2 0.000105( 30) 0 5 C 4 -0.001171( 4) 1 -0.007509( 18) 3 -0.000833( 31) 0 6 H 5 -0.000313( 5) 4 0.000744( 19) 1 -0.001333( 32) 0 7 H 5 0.000262( 6) 4 -0.001071( 20) 1 0.002918( 33) 0 8 H 4 0.000105( 7) 1 -0.000371( 21) 5 0.000736( 34) 0 9 H 5 0.001605( 8) 4 -0.004608( 22) 1 -0.001737( 35) 0 10 C 5 0.015675( 9) 4 0.004271( 23) 1 -0.002872( 36) 0 11 C 10 -0.001170( 10) 5 0.002740( 24) 4 0.007478( 37) 0 12 H 10 -0.000352( 11) 5 0.001683( 25) 4 0.000416( 38) 0 13 C 11 -0.000537( 12) 10 -0.007106( 26) 5 -0.002357( 39) 0 14 H 11 0.000107( 13) 10 0.000471( 27) 5 -0.000669( 40) 0 15 H 13 -0.000146( 14) 11 0.000330( 28) 10 -0.000299( 41) 0 16 H 13 0.000027( 15) 11 -0.000331( 29) 10 -0.000539( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015675362 RMS 0.003439227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 45 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38399 B2 0.00999 0.38780 B3 0.00516 0.00267 0.50990 B4 0.00318 0.00176 0.05213 0.58964 B5 0.00019 0.00315 -0.00074 0.00019 0.40199 B6 0.00049 -0.00255 0.00090 0.00981 0.00220 B7 0.00073 -0.00129 0.00851 0.00707 -0.00079 B8 -0.00299 0.00304 -0.00198 -0.00466 -0.00149 B9 0.00862 -0.00493 -0.03162 0.05909 0.00325 B10 -0.00118 0.00270 -0.01459 -0.00386 0.00250 B11 -0.00084 0.00324 -0.00531 -0.00009 0.00096 B12 -0.00363 0.00116 -0.03848 -0.02110 -0.00012 B13 -0.00027 -0.00142 0.00233 0.00179 -0.00070 B14 0.00385 -0.00137 -0.00598 0.00248 0.00056 B15 -0.00748 0.00564 0.00312 0.00096 -0.00049 A1 0.00321 0.02085 -0.02261 -0.03190 -0.00136 A2 -0.01288 0.01601 0.01514 -0.01575 0.00301 A3 0.02190 -0.01242 0.07321 0.17707 -0.00538 A4 -0.00132 0.00225 0.00030 0.03189 0.00253 A5 0.00221 -0.00026 0.01197 0.03324 -0.02151 A6 -0.00053 0.00407 0.04091 -0.03811 -0.00530 A7 -0.00721 0.02151 -0.03282 -0.08814 -0.01587 A8 0.04207 -0.03930 -0.03592 0.38925 0.03986 A9 0.01999 -0.00635 -0.12573 0.14921 0.01115 A10 0.00171 -0.00048 0.00762 -0.00770 -0.00079 A11 0.00549 -0.00152 -0.07541 0.01031 0.00448 A12 0.00128 -0.00104 -0.00082 0.00251 0.00037 A13 0.00262 -0.00264 0.01557 -0.00663 -0.00011 A14 -0.00245 0.00243 0.00262 -0.00081 -0.00102 D1 0.00705 0.00052 0.01244 -0.01374 0.00089 D2 -0.00868 0.00246 0.00030 -0.04660 -0.00439 D3 -0.00140 0.00155 -0.00979 0.01729 0.01579 D4 -0.00020 0.00122 0.00555 -0.00658 -0.00608 D5 -0.00079 0.00053 -0.00317 0.01090 0.00222 D6 0.00623 -0.00244 0.00537 -0.01296 -0.00693 D7 0.00404 -0.00504 0.02398 0.11802 -0.00019 D8 -0.00393 -0.00050 0.06976 -0.09057 -0.00954 D9 -0.00128 0.00124 -0.00204 -0.00261 -0.00153 D10 0.01486 -0.00925 -0.03330 0.01447 0.00858 D11 0.00148 -0.00185 0.00223 -0.00154 -0.00128 D12 0.00257 -0.00260 0.02700 0.02520 0.00154 D13 0.00153 -0.00127 0.00705 -0.03738 -0.00148 B6 B7 B8 B9 B10 B6 0.39282 B7 0.00109 0.38800 B8 0.00010 -0.00496 0.13445 B9 0.00273 0.00573 -0.04393 0.22200 B10 0.00255 -0.00002 -0.01133 0.06845 0.59683 B11 0.00001 0.00044 0.00822 -0.00249 0.00442 B12 -0.00133 0.00085 -0.00196 -0.03327 0.04567 B13 -0.00010 -0.00129 -0.00588 0.00814 0.00746 B14 0.00054 0.00052 0.00040 0.00297 0.00584 B15 -0.00039 0.00027 0.00187 0.00017 -0.00158 A1 -0.00182 0.00155 -0.00526 -0.00523 -0.01087 A2 -0.00252 0.00753 -0.00432 -0.00507 -0.00423 A3 0.01395 -0.01907 0.01612 0.07786 0.01384 A4 -0.01957 0.00453 -0.00344 -0.00884 -0.01006 A5 0.00383 -0.00151 -0.00298 -0.00824 -0.00869 A6 0.00181 0.00138 0.00063 -0.00264 -0.00034 A7 0.01082 -0.00178 0.87591 -0.12935 -0.07836 A8 -0.00284 0.00705 -0.77212 0.59796 0.23088 A9 0.01299 0.00046 0.10673 0.49735 0.26531 A10 0.00106 0.00143 0.00094 0.04073 -0.02999 A11 0.00454 0.00194 0.01323 0.08419 0.21538 A12 0.00025 0.00069 -0.00158 0.00239 0.04248 A13 -0.00003 0.00091 -0.00340 -0.00680 -0.01108 A14 0.00020 -0.00104 -0.00404 -0.00558 -0.00286 D1 0.00224 0.00038 -0.00010 -0.00734 0.02659 D2 -0.00055 -0.00176 -0.00210 0.01214 -0.01304 D3 0.00832 0.00036 0.00767 -0.04312 0.00834 D4 -0.00979 -0.00170 -0.00484 0.02626 0.00175 D5 -0.00133 0.00570 0.00043 -0.00065 0.00033 D6 0.00390 0.00505 -0.02728 0.01122 0.04829 D7 0.00352 -0.00264 0.07641 0.21486 -0.04571 D8 -0.00076 -0.00007 0.00215 -0.01781 -0.09425 D9 -0.00054 -0.00133 -0.00164 -0.00310 0.03294 D10 0.00218 0.00166 0.06475 0.19389 0.11307 D11 0.00058 0.00086 0.00734 -0.00843 0.00002 D12 0.00124 0.00143 -0.00169 -0.00551 -0.01461 D13 -0.00217 -0.00017 -0.00078 0.01760 -0.03195 B11 B12 B13 B14 B15 B11 0.39710 B12 -0.00299 0.51700 B13 0.00040 0.00732 0.38680 B14 -0.00139 0.00079 0.00209 0.39065 B15 0.00192 0.00426 -0.00063 0.00831 0.38176 A1 -0.00100 0.02171 -0.00062 -0.00079 0.00148 A2 -0.00156 0.00700 -0.00012 -0.00228 0.00654 A3 -0.00210 -0.08431 0.00500 0.00349 0.00968 A4 0.00139 0.00414 -0.00150 -0.00032 0.00000 A5 -0.00096 0.00482 0.00034 -0.00103 0.00143 A6 0.00005 -0.00028 -0.00006 -0.00084 0.00179 A7 0.03822 -0.02706 0.00634 0.01466 -0.02777 A8 -0.02063 -0.12836 -0.00173 0.00651 0.04849 A9 0.02618 -0.08793 -0.00116 0.02996 0.00485 A10 -0.01383 0.00856 -0.00177 0.00067 -0.00148 A11 -0.00196 0.02890 -0.02119 0.01784 -0.00909 A12 0.00359 -0.04044 0.00211 0.00091 -0.00341 A13 -0.00218 0.04507 -0.00122 0.00032 -0.01351 A14 0.00284 0.04449 0.00425 -0.01729 -0.00009 D1 -0.00288 0.02528 0.00159 0.00045 -0.00152 D2 0.00054 0.03694 -0.00076 0.00098 -0.00567 D3 0.00027 -0.00730 -0.00128 -0.00025 -0.00102 D4 0.00255 0.00291 -0.00138 0.00124 -0.00043 D5 0.00216 -0.00154 -0.00061 0.00037 0.00028 D6 -0.04458 0.02063 0.00252 0.00091 0.00590 D7 0.05739 -0.05734 0.00062 0.00992 -0.00252 D8 -0.01824 0.08465 -0.00806 -0.00360 0.00001 D9 0.00129 -0.00383 0.00300 0.00068 -0.00037 D10 0.01625 0.02389 0.00628 0.00969 0.00991 D11 -0.00213 -0.00842 -0.00521 0.00002 -0.00025 D12 -0.00515 -0.00628 0.00256 0.00694 0.01221 D13 0.00044 0.00680 -0.00271 -0.01293 -0.00815 A1 A2 A3 A4 A5 A1 0.26022 A2 0.11670 0.28457 A3 -0.07182 -0.02354 0.79230 A4 0.00025 0.00072 -0.03643 0.26604 A5 -0.00399 -0.00437 0.02229 0.09231 0.26339 A6 0.00479 0.02325 0.13784 -0.02195 0.00620 A7 -0.01604 -0.02334 0.05342 0.00574 0.00066 A8 -0.09016 -0.02618 0.71268 -0.03255 -0.03229 A9 -0.08049 -0.05767 0.50624 -0.03767 -0.05116 A10 -0.00430 -0.00382 0.01160 -0.00512 0.00160 A11 -0.01568 0.00708 0.13294 -0.01598 -0.01557 A12 -0.00008 0.00107 0.00521 -0.00164 -0.00004 A13 -0.00136 -0.00277 -0.01782 0.00075 0.00069 A14 -0.00003 0.00049 0.00710 -0.00060 -0.00041 D1 -0.02739 -0.05798 -0.07506 -0.00547 -0.00140 D2 0.03891 -0.03082 -0.14035 0.00052 0.00098 D3 0.00391 0.00348 -0.01288 -0.01253 -0.05087 D4 -0.00600 -0.00218 0.00481 0.04881 0.01821 D5 0.00468 -0.01074 -0.02974 -0.00468 0.00404 D6 0.00085 -0.00063 -0.00957 0.00082 0.00548 D7 -0.03769 -0.06086 0.22815 -0.03626 -0.00236 D8 0.02320 -0.04058 -0.31147 0.01142 0.00643 D9 -0.00104 -0.00125 0.00582 0.00007 0.00064 D10 -0.03032 -0.04533 0.05753 -0.02093 -0.02249 D11 0.00042 0.00116 -0.00021 0.00115 0.00036 D12 -0.00467 0.00009 0.00598 -0.00341 -0.00232 D13 0.00642 -0.00283 -0.06441 0.00592 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00027 9.35087 A8 -0.00595 -8.74475 11.30220 A9 -0.00927 0.50976 2.15736 3.21309 A10 -0.00119 -0.04372 0.08811 0.08444 0.19626 A11 -0.00490 0.11033 0.38369 0.75835 0.01281 A12 0.00026 -0.00829 0.01361 -0.00176 -0.00554 A13 0.00079 0.00319 -0.06487 -0.09477 -0.00152 A14 -0.00060 -0.02698 -0.01396 -0.03336 -0.00228 D1 -0.00080 -0.01556 -0.09643 -0.01524 0.00102 D2 0.00131 0.00042 -0.14575 -0.02408 -0.00283 D3 -0.00887 0.02150 0.00366 -0.03026 -0.00772 D4 -0.00457 -0.01575 -0.00297 0.04177 -0.00642 D5 -0.02722 0.00433 -0.00053 0.00461 0.00056 D6 -0.00084 -0.12473 0.11884 -0.10286 0.06583 D7 -0.00151 0.47372 0.81848 1.32236 -0.03049 D8 0.00477 0.23333 -0.52000 -0.29356 0.04136 D9 0.00006 -0.11438 0.16658 0.00540 -0.00470 D10 -0.00211 0.34320 0.88753 1.32839 0.00808 D11 -0.00021 -0.02793 0.01880 -0.01390 -0.02670 D12 0.00054 -0.03130 0.00964 -0.11026 0.00165 D13 0.00138 0.03889 -0.01916 -0.01561 0.00073 A11 A12 A13 A14 D1 A11 0.79242 A12 0.14358 0.29837 A13 -0.01229 0.00571 0.26255 A14 -0.01439 -0.02225 0.09018 0.26319 D1 0.00383 0.00011 -0.00153 0.00069 0.15942 D2 -0.06480 -0.00259 0.00341 -0.00214 0.10330 D3 -0.00708 -0.00140 0.00213 0.00273 -0.00093 D4 0.01036 0.00028 -0.00262 -0.00225 0.00214 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04122 -0.00725 0.01238 0.00216 -0.00179 D7 0.00837 0.00651 -0.03364 -0.04012 -0.00929 D8 -0.28638 -0.03121 0.03232 -0.04183 0.04330 D9 0.00485 0.01801 0.00032 0.00066 -0.00036 D10 0.18614 -0.03005 -0.01924 -0.05450 0.00651 D11 0.02861 0.02709 -0.00392 0.00451 -0.00074 D12 -0.08477 0.00561 -0.02191 -0.05110 0.00265 D13 -0.04471 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00172 0.15180 D4 -0.00388 -0.03150 0.13665 D5 0.03667 -0.01990 -0.01528 0.09904 D6 0.00182 0.00030 -0.00323 0.00013 0.88961 D7 0.12196 -0.10363 -0.04670 -0.00209 -0.89710 D8 0.19674 -0.00455 0.00017 -0.00361 0.25782 D9 -0.00075 0.00054 -0.00421 -0.00097 0.22586 D10 0.04992 -0.01356 0.01554 0.00011 0.00458 D11 0.00053 -0.00007 -0.00032 -0.00174 0.00271 D12 -0.00309 0.00023 0.00185 0.00018 -0.00690 D13 0.02159 0.00135 -0.00457 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.06175 D8 0.05829 0.97480 D9 -0.20304 -0.13894 0.26562 D10 0.75376 0.31018 0.02506 1.10911 D11 -0.00383 0.00124 0.00321 -0.06307 0.09908 D12 0.00712 0.03958 -0.00352 0.00046 -0.01597 D13 0.05481 0.15496 0.00246 0.16173 -0.01854 D12 D13 D12 0.14490 D13 -0.04533 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.72075 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04848 0.00000 0.00000 -0.00001 0.00000 2.04847 B2 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 B3 2.84420 0.00000 0.00000 0.00000 0.00000 2.84420 B4 2.48847 0.00000 0.00000 0.00000 0.00000 2.48847 B5 2.02452 -0.00001 0.00000 -0.00001 -0.00001 2.02451 B6 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 B7 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B8 6.10600 -0.00001 -0.00002 -0.00003 -0.00005 6.10595 B9 5.24421 0.00000 -0.00001 0.00001 -0.00001 5.24420 B10 2.48847 0.00000 0.00000 -0.00001 -0.00001 2.48846 B11 2.02462 0.00000 0.00000 0.00000 0.00000 2.02462 B12 2.84421 0.00000 0.00000 0.00000 0.00000 2.84421 B13 2.03318 0.00000 0.00000 0.00000 0.00000 2.03318 B14 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 B15 2.04781 0.00000 0.00000 -0.00001 -0.00001 2.04780 A1 1.88565 0.00000 0.00000 0.00000 0.00000 1.88565 A2 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A3 2.14764 0.00000 0.00000 0.00000 0.00000 2.14765 A4 2.12793 0.00000 0.00000 0.00000 0.00000 2.12793 A5 2.13017 0.00000 0.00000 0.00001 0.00001 2.13018 A6 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 A7 1.85160 -0.00001 0.00000 0.00000 0.00000 1.85160 A8 1.52565 0.00000 0.00000 0.00000 0.00000 1.52566 A9 1.52561 0.00000 0.00000 0.00000 0.00000 1.52561 A10 1.35341 0.00000 0.00000 0.00000 0.00001 1.35341 A11 2.14771 0.00000 0.00000 0.00001 0.00001 2.14772 A12 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A13 1.93883 0.00000 0.00000 0.00001 0.00001 1.93883 A14 1.93225 0.00000 0.00000 0.00000 0.00000 1.93225 D1 2.12665 0.00000 0.00000 0.00002 0.00002 2.12667 D2 0.66016 0.00000 0.00000 -0.00001 -0.00001 0.66015 D3 -0.12518 0.00000 0.00000 0.00000 0.00000 -0.12519 D4 3.01983 0.00000 0.00000 -0.00001 -0.00001 3.01982 D5 3.00945 0.00000 0.00000 -0.00001 -0.00001 3.00944 D6 1.14683 0.00001 0.00000 0.00001 0.00001 1.14684 D7 1.15920 0.00000 0.00000 0.00000 0.00000 1.15920 D8 -0.96498 0.00000 0.00000 0.00000 0.00000 -0.96497 D9 1.19063 0.00000 0.00000 -0.00001 -0.00001 1.19062 D10 1.15917 0.00000 0.00000 0.00000 0.00000 1.15917 D11 -1.84617 0.00000 0.00000 0.00001 0.00001 -1.84616 D12 -3.52789 0.00000 0.00000 0.00000 0.00000 -3.52789 D13 0.66021 0.00000 0.00000 -0.00001 0.00000 0.66021 Item Value Threshold Pt 45 Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in energy=-3.398991D-10 Optimization completed. -- Optimized point # 45 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = -0.0002 ! ! B2 1.0836 -DE/DX = 0.0001 ! ! B3 1.5051 -DE/DX = -0.0005 ! ! B4 1.3168 -DE/DX = -0.0012 ! ! B5 1.0713 -DE/DX = -0.0003 ! ! B6 1.0741 -DE/DX = 0.0003 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.2311 -DE/DX = 0.0016 ! ! B9 2.7751 -DE/DX = 0.0157 ! ! B10 1.3168 -DE/DX = -0.0012 ! ! B11 1.0714 -DE/DX = -0.0004 ! ! B12 1.5051 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0839 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0 ! ! A1 108.0399 -DE/DX = -0.0004 ! ! A2 110.7092 -DE/DX = -0.0006 ! ! A3 123.051 -DE/DX = -0.0075 ! ! A4 121.9212 -DE/DX = 0.0007 ! ! A5 122.0501 -DE/DX = -0.0011 ! ! A6 116.6395 -DE/DX = -0.0004 ! ! A7 106.0888 -DE/DX = -0.0046 ! ! A8 87.4136 -DE/DX = 0.0043 ! ! A9 87.4113 -DE/DX = 0.0027 ! ! A10 77.5449 -DE/DX = 0.0017 ! ! A11 123.0552 -DE/DX = -0.0071 ! ! A12 119.8756 -DE/DX = 0.0005 ! ! A13 111.0869 -DE/DX = 0.0003 ! ! A14 110.7095 -DE/DX = -0.0003 ! ! D1 121.8493 -DE/DX = 0.0001 ! ! D2 37.8236 -DE/DX = -0.0008 ! ! D3 -7.1727 -DE/DX = -0.0013 ! ! D4 173.0227 -DE/DX = 0.0029 ! ! D5 172.428 -DE/DX = 0.0007 ! ! D6 65.7092 -DE/DX = -0.0017 ! ! D7 66.4171 -DE/DX = -0.0029 ! ! D8 -55.2889 -DE/DX = 0.0075 ! ! D9 68.2174 -DE/DX = 0.0004 ! ! D10 66.4155 -DE/DX = -0.0024 ! ! D11 -105.7769 -DE/DX = -0.0007 ! ! D12 -202.1331 -DE/DX = -0.0003 ! ! D13 37.8271 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.62204 NET REACTION COORDINATE UP TO THIS POINT = 4.49578 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083766( 1) 3 3 H 1 1.083731( 2) 2 108.023( 16) 4 4 C 1 1.505344( 3) 3 110.677( 17) 2 121.758( 30) 0 5 5 C 4 1.316756( 4) 1 123.109( 18) 3 37.551( 31) 0 6 6 H 5 1.071816( 5) 4 121.912( 19) 1 -6.834( 32) 0 7 7 H 5 1.073750( 6) 4 122.044( 20) 1 173.298( 33) 0 8 8 H 4 1.075848( 7) 1 116.619( 21) 5 172.712( 34) 0 9 9 H 5 3.253723( 8) 4 105.644( 22) 1 65.700( 35) 0 10 10 C 5 2.793010( 9) 4 87.141( 23) 1 66.432( 36) 0 11 11 C 10 1.316757( 10) 5 87.139( 24) 4 -55.239( 37) 0 12 12 H 10 1.071505( 11) 5 77.424( 25) 4 68.364( 38) 0 13 13 C 11 1.505347( 12) 10 123.110( 26) 5 66.431( 39) 0 14 14 H 11 1.075861( 13) 10 119.873( 27) 5 -106.054( 40) 0 15 15 H 13 1.084101( 14) 11 111.036( 28) 10 -202.480( 41) 0 16 16 H 13 1.083360( 15) 11 110.679( 29) 10 37.554( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083766 3 1 0 1.030556 0.000000 -0.335302 4 6 0 -0.734802 1.197517 -0.540443 5 6 0 -0.535048 1.678427 -1.749853 6 1 0 0.244193 1.307565 -2.385489 7 1 0 -1.140836 2.465929 -2.157037 8 1 0 -1.533908 1.586686 0.065714 9 1 0 -1.566951 -0.632674 -3.794530 10 6 0 -1.625944 -0.700864 -2.724444 11 6 0 -0.715286 -1.332508 -2.013405 12 1 0 -2.471469 -0.226025 -2.268662 13 6 0 -0.692858 -1.320036 -0.508276 14 1 0 0.126516 -1.788487 -2.504251 15 1 0 -0.147779 -2.172980 -0.120138 16 1 0 -1.699828 -1.356423 -0.110338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083766 0.000000 3 H 1.083731 1.753796 0.000000 4 C 1.505344 2.147565 2.143039 0.000000 5 C 2.483018 3.336583 2.696142 1.316756 0.000000 6 H 2.731284 3.715519 2.555652 2.091587 1.071816 7 H 3.469167 4.229080 3.756922 2.094542 1.073750 8 H 2.207887 2.430406 3.042180 1.075848 2.074227 9 H 4.153802 5.162691 4.371907 3.825068 3.253723 10 C 3.249230 4.199686 3.640906 3.027845 2.793010 11 C 2.518136 3.446690 2.763977 2.927631 3.027816 12 H 3.362451 4.171094 4.006638 2.833589 2.765108 13 C 1.575085 2.181088 2.177744 2.518108 3.249183 14 H 3.079929 4.011054 2.953017 3.676225 3.609193 15 H 2.181310 2.488587 2.481252 3.446956 4.199915 16 H 2.177492 2.480963 3.057039 2.763851 3.640746 6 7 8 9 10 6 H 0.000000 7 H 1.819974 0.000000 8 H 3.041043 2.422435 0.000000 9 H 3.005023 3.530481 4.452879 0.000000 10 C 2.765156 3.253592 3.609202 1.073878 0.000000 11 C 2.833554 3.824899 3.676217 2.094638 1.316757 12 H 3.120956 3.004940 3.100686 1.819832 1.071505 13 C 3.362481 4.153628 3.079913 3.469289 2.483027 14 H 3.100562 4.452729 4.555603 2.422509 2.074252 15 H 4.171289 5.162810 4.011357 4.229391 3.336841 16 H 4.006540 4.371707 2.953035 3.756959 2.696065 11 12 13 14 15 11 C 0.000000 12 H 2.091325 0.000000 13 C 1.505347 2.731168 0.000000 14 H 1.075861 3.040776 2.207880 0.000000 15 H 2.147770 3.715687 1.084101 2.430446 0.000000 16 H 2.142792 2.555699 1.083360 3.041880 1.753772 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0229 H2-C1-C4=111.0398 H3-C1-C4=110.677 C1-C4-C5=123.1092 C4-C5-H6=121.9122 C4-C5-H7=122.0443 H6-C5-H7=116.0434 C1-C4-H8=116.6187 C5-C4-H8=119.8715 C4-C5-H9=105.6437 H6-C5-H9= 67.1777 H7-C5-H9= 95.9528 C4-C5-C10= 87.1407 H6-C5-C10= 77.4241 H7-C5-C10=105.7889 H9-C5-C10= 18.5171 C5-C10-C11= 87.1394 C5-C10-H12= 77.4243 C11-C10-H12=121.9122 C10-C11-C13=123.1097 C10-C11-H14=119.8728 C13-C11-H14=116.6169 C11-C13-H15=111.0356 C11-C13-H16=110.6794 H15-C13-H16=108.0233 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758879 1.214929 0.210738 2 1 0 1.230936 2.107975 -0.181917 3 1 0 0.816668 1.252996 1.292258 4 6 0 1.429744 -0.026282 -0.314043 5 6 0 1.364784 -1.191527 0.295736 6 1 0 0.916373 -1.300544 1.263120 7 1 0 1.759155 -2.087823 -0.144791 8 1 0 1.877463 0.043643 -1.289803 9 1 0 -1.759425 -2.087777 0.144850 10 6 0 -1.364877 -1.191443 -0.295752 11 6 0 -1.429728 -0.026177 0.314000 12 1 0 -0.916608 -1.300492 -1.262854 13 6 0 -0.758749 1.214968 -0.210800 14 1 0 -1.877444 0.043838 1.289769 15 1 0 -1.230892 2.108295 0.182043 16 1 0 -0.816543 1.253081 -1.291946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6198115 3.5441778 2.2881043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3420980441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.678283184 A.U. after 13 cycles Convg = 0.2065D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219946 -0.000109281 -0.002096113 2 1 0.000221329 -0.000049849 0.000013032 3 1 -0.000106495 -0.000009623 -0.000307447 4 6 0.000847063 0.002342593 0.001838786 5 6 0.003723417 0.009900894 0.005368617 6 1 -0.000062070 0.000965078 0.000396495 7 1 0.000476077 0.001448155 0.000852712 8 1 0.000157542 0.000164617 0.000395127 9 1 -0.000382136 -0.001603897 -0.000500350 10 6 -0.003034184 -0.010795915 -0.004176377 11 6 -0.000424447 -0.002979143 -0.000769503 12 1 -0.000216503 -0.000710812 -0.000552211 13 6 -0.000851730 0.001474420 -0.000570697 14 1 0.000012290 -0.000440678 0.000093908 15 1 -0.000275003 0.000134986 0.000073607 16 1 -0.000305097 0.000268455 -0.000059585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795915 RMS 0.002580507 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000013( 1) 3 H 1 -0.000006( 2) 2 -0.000453( 16) 4 C 1 -0.000561( 3) 3 -0.000599( 17) 2 0.000097( 30) 0 5 C 4 -0.001201( 4) 1 -0.007523( 18) 3 -0.000850( 31) 0 6 H 5 -0.000614( 5) 4 0.000724( 19) 1 -0.001318( 32) 0 7 H 5 0.000470( 6) 4 -0.001033( 20) 1 0.002758( 33) 0 8 H 4 0.000165( 7) 1 -0.000368( 21) 5 0.000699( 34) 0 9 H 5 0.001575( 8) 4 -0.003888( 22) 1 -0.001765( 35) 0 10 C 5 0.015186( 9) 4 0.003943( 23) 1 -0.002453( 36) 0 11 C 10 -0.001201( 10) 5 0.003009( 24) 4 0.007667( 37) 0 12 H 10 -0.000379( 11) 5 0.001660( 25) 4 0.000401( 38) 0 13 C 11 -0.000562( 12) 10 -0.007133( 26) 5 -0.002141( 39) 0 14 H 11 0.000154( 13) 10 0.000455( 27) 5 -0.000634( 40) 0 15 H 13 -0.000218( 14) 11 0.000327( 28) 10 -0.000310( 41) 0 16 H 13 0.000253( 15) 11 -0.000331( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015185686 RMS 0.003360067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 46 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38399 B2 0.00999 0.38780 B3 0.00516 0.00267 0.50990 B4 0.00318 0.00176 0.05213 0.58964 B5 0.00019 0.00315 -0.00074 0.00019 0.40199 B6 0.00049 -0.00255 0.00090 0.00981 0.00220 B7 0.00073 -0.00129 0.00851 0.00707 -0.00079 B8 -0.00299 0.00304 -0.00198 -0.00466 -0.00149 B9 0.00862 -0.00493 -0.03162 0.05909 0.00325 B10 -0.00118 0.00270 -0.01459 -0.00386 0.00250 B11 -0.00084 0.00324 -0.00531 -0.00009 0.00096 B12 -0.00363 0.00116 -0.03848 -0.02110 -0.00012 B13 -0.00027 -0.00142 0.00233 0.00179 -0.00070 B14 0.00385 -0.00137 -0.00598 0.00248 0.00056 B15 -0.00748 0.00564 0.00312 0.00096 -0.00049 A1 0.00321 0.02085 -0.02261 -0.03190 -0.00136 A2 -0.01288 0.01601 0.01514 -0.01575 0.00301 A3 0.02190 -0.01242 0.07321 0.17707 -0.00538 A4 -0.00132 0.00225 0.00030 0.03189 0.00253 A5 0.00221 -0.00026 0.01197 0.03324 -0.02151 A6 -0.00053 0.00407 0.04091 -0.03811 -0.00530 A7 -0.00721 0.02151 -0.03282 -0.08814 -0.01587 A8 0.04207 -0.03930 -0.03592 0.38925 0.03986 A9 0.01999 -0.00635 -0.12573 0.14921 0.01115 A10 0.00171 -0.00048 0.00762 -0.00770 -0.00079 A11 0.00549 -0.00152 -0.07541 0.01031 0.00448 A12 0.00128 -0.00104 -0.00082 0.00251 0.00037 A13 0.00262 -0.00264 0.01557 -0.00663 -0.00011 A14 -0.00245 0.00243 0.00262 -0.00081 -0.00102 D1 0.00705 0.00052 0.01244 -0.01374 0.00089 D2 -0.00868 0.00246 0.00030 -0.04660 -0.00439 D3 -0.00140 0.00155 -0.00979 0.01729 0.01579 D4 -0.00020 0.00122 0.00555 -0.00658 -0.00608 D5 -0.00079 0.00053 -0.00317 0.01090 0.00222 D6 0.00623 -0.00244 0.00537 -0.01296 -0.00693 D7 0.00404 -0.00504 0.02398 0.11802 -0.00019 D8 -0.00393 -0.00050 0.06976 -0.09057 -0.00954 D9 -0.00128 0.00124 -0.00204 -0.00261 -0.00153 D10 0.01486 -0.00925 -0.03330 0.01447 0.00858 D11 0.00148 -0.00185 0.00223 -0.00154 -0.00128 D12 0.00257 -0.00260 0.02700 0.02520 0.00154 D13 0.00153 -0.00127 0.00705 -0.03738 -0.00148 B6 B7 B8 B9 B10 B6 0.39282 B7 0.00109 0.38800 B8 0.00010 -0.00496 0.13445 B9 0.00273 0.00573 -0.04393 0.22200 B10 0.00255 -0.00002 -0.01133 0.06845 0.59683 B11 0.00001 0.00044 0.00822 -0.00249 0.00442 B12 -0.00133 0.00085 -0.00196 -0.03327 0.04567 B13 -0.00010 -0.00129 -0.00588 0.00814 0.00746 B14 0.00054 0.00052 0.00040 0.00297 0.00584 B15 -0.00039 0.00027 0.00187 0.00017 -0.00158 A1 -0.00182 0.00155 -0.00526 -0.00523 -0.01087 A2 -0.00252 0.00753 -0.00432 -0.00507 -0.00423 A3 0.01395 -0.01907 0.01612 0.07786 0.01384 A4 -0.01957 0.00453 -0.00344 -0.00884 -0.01006 A5 0.00383 -0.00151 -0.00298 -0.00824 -0.00869 A6 0.00181 0.00138 0.00063 -0.00264 -0.00034 A7 0.01082 -0.00178 0.87591 -0.12935 -0.07836 A8 -0.00284 0.00705 -0.77212 0.59796 0.23088 A9 0.01299 0.00046 0.10673 0.49735 0.26531 A10 0.00106 0.00143 0.00094 0.04073 -0.02999 A11 0.00454 0.00194 0.01323 0.08419 0.21538 A12 0.00025 0.00069 -0.00158 0.00239 0.04248 A13 -0.00003 0.00091 -0.00340 -0.00680 -0.01108 A14 0.00020 -0.00104 -0.00404 -0.00558 -0.00286 D1 0.00224 0.00038 -0.00010 -0.00734 0.02659 D2 -0.00055 -0.00176 -0.00210 0.01214 -0.01304 D3 0.00832 0.00036 0.00767 -0.04312 0.00834 D4 -0.00979 -0.00170 -0.00484 0.02626 0.00175 D5 -0.00133 0.00570 0.00043 -0.00065 0.00033 D6 0.00390 0.00505 -0.02728 0.01122 0.04829 D7 0.00352 -0.00264 0.07641 0.21486 -0.04571 D8 -0.00076 -0.00007 0.00215 -0.01781 -0.09425 D9 -0.00054 -0.00133 -0.00164 -0.00310 0.03294 D10 0.00218 0.00166 0.06475 0.19389 0.11307 D11 0.00058 0.00086 0.00734 -0.00843 0.00002 D12 0.00124 0.00143 -0.00169 -0.00551 -0.01461 D13 -0.00217 -0.00017 -0.00078 0.01760 -0.03195 B11 B12 B13 B14 B15 B11 0.39710 B12 -0.00299 0.51700 B13 0.00040 0.00732 0.38680 B14 -0.00139 0.00079 0.00209 0.39065 B15 0.00192 0.00426 -0.00063 0.00831 0.38176 A1 -0.00100 0.02171 -0.00062 -0.00079 0.00148 A2 -0.00156 0.00700 -0.00012 -0.00228 0.00654 A3 -0.00210 -0.08431 0.00500 0.00349 0.00968 A4 0.00139 0.00414 -0.00150 -0.00032 0.00000 A5 -0.00096 0.00482 0.00034 -0.00103 0.00143 A6 0.00005 -0.00028 -0.00006 -0.00084 0.00179 A7 0.03822 -0.02706 0.00634 0.01466 -0.02777 A8 -0.02063 -0.12836 -0.00173 0.00651 0.04849 A9 0.02618 -0.08793 -0.00116 0.02996 0.00485 A10 -0.01383 0.00856 -0.00177 0.00067 -0.00148 A11 -0.00196 0.02890 -0.02119 0.01784 -0.00909 A12 0.00359 -0.04044 0.00211 0.00091 -0.00341 A13 -0.00218 0.04507 -0.00122 0.00032 -0.01351 A14 0.00284 0.04449 0.00425 -0.01729 -0.00009 D1 -0.00288 0.02528 0.00159 0.00045 -0.00152 D2 0.00054 0.03694 -0.00076 0.00098 -0.00567 D3 0.00027 -0.00730 -0.00128 -0.00025 -0.00102 D4 0.00255 0.00291 -0.00138 0.00124 -0.00043 D5 0.00216 -0.00154 -0.00061 0.00037 0.00028 D6 -0.04458 0.02063 0.00252 0.00091 0.00590 D7 0.05739 -0.05734 0.00062 0.00992 -0.00252 D8 -0.01824 0.08465 -0.00806 -0.00360 0.00001 D9 0.00129 -0.00383 0.00300 0.00068 -0.00037 D10 0.01625 0.02389 0.00628 0.00969 0.00991 D11 -0.00213 -0.00842 -0.00521 0.00002 -0.00025 D12 -0.00515 -0.00628 0.00256 0.00694 0.01221 D13 0.00044 0.00680 -0.00271 -0.01293 -0.00815 A1 A2 A3 A4 A5 A1 0.26022 A2 0.11670 0.28457 A3 -0.07182 -0.02354 0.79230 A4 0.00025 0.00072 -0.03643 0.26604 A5 -0.00399 -0.00437 0.02229 0.09231 0.26339 A6 0.00479 0.02325 0.13784 -0.02195 0.00620 A7 -0.01604 -0.02334 0.05342 0.00574 0.00066 A8 -0.09016 -0.02618 0.71268 -0.03255 -0.03229 A9 -0.08049 -0.05767 0.50624 -0.03767 -0.05116 A10 -0.00430 -0.00382 0.01160 -0.00512 0.00160 A11 -0.01568 0.00708 0.13294 -0.01598 -0.01557 A12 -0.00008 0.00107 0.00521 -0.00164 -0.00004 A13 -0.00136 -0.00277 -0.01782 0.00075 0.00069 A14 -0.00003 0.00049 0.00710 -0.00060 -0.00041 D1 -0.02739 -0.05798 -0.07506 -0.00547 -0.00140 D2 0.03891 -0.03082 -0.14035 0.00052 0.00098 D3 0.00391 0.00348 -0.01288 -0.01253 -0.05087 D4 -0.00600 -0.00218 0.00481 0.04881 0.01821 D5 0.00468 -0.01074 -0.02974 -0.00468 0.00404 D6 0.00085 -0.00063 -0.00957 0.00082 0.00548 D7 -0.03769 -0.06086 0.22815 -0.03626 -0.00236 D8 0.02320 -0.04058 -0.31147 0.01142 0.00643 D9 -0.00104 -0.00125 0.00582 0.00007 0.00064 D10 -0.03032 -0.04533 0.05753 -0.02093 -0.02249 D11 0.00042 0.00116 -0.00021 0.00115 0.00036 D12 -0.00467 0.00009 0.00598 -0.00341 -0.00232 D13 0.00642 -0.00283 -0.06441 0.00592 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00027 9.35087 A8 -0.00595 -8.74475 11.30220 A9 -0.00927 0.50976 2.15736 3.21309 A10 -0.00119 -0.04372 0.08811 0.08444 0.19626 A11 -0.00490 0.11033 0.38369 0.75835 0.01281 A12 0.00026 -0.00829 0.01361 -0.00176 -0.00554 A13 0.00079 0.00319 -0.06487 -0.09477 -0.00152 A14 -0.00060 -0.02698 -0.01396 -0.03336 -0.00228 D1 -0.00080 -0.01556 -0.09643 -0.01524 0.00102 D2 0.00131 0.00042 -0.14575 -0.02408 -0.00283 D3 -0.00887 0.02150 0.00366 -0.03026 -0.00772 D4 -0.00457 -0.01575 -0.00297 0.04177 -0.00642 D5 -0.02722 0.00433 -0.00053 0.00461 0.00056 D6 -0.00084 -0.12473 0.11884 -0.10286 0.06583 D7 -0.00151 0.47372 0.81848 1.32236 -0.03049 D8 0.00477 0.23333 -0.52000 -0.29356 0.04136 D9 0.00006 -0.11438 0.16658 0.00540 -0.00470 D10 -0.00211 0.34320 0.88753 1.32839 0.00808 D11 -0.00021 -0.02793 0.01880 -0.01390 -0.02670 D12 0.00054 -0.03130 0.00964 -0.11026 0.00165 D13 0.00138 0.03889 -0.01916 -0.01561 0.00073 A11 A12 A13 A14 D1 A11 0.79242 A12 0.14358 0.29837 A13 -0.01229 0.00571 0.26255 A14 -0.01439 -0.02225 0.09018 0.26319 D1 0.00383 0.00011 -0.00153 0.00069 0.15942 D2 -0.06480 -0.00259 0.00341 -0.00214 0.10330 D3 -0.00708 -0.00140 0.00213 0.00273 -0.00093 D4 0.01036 0.00028 -0.00262 -0.00225 0.00214 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04122 -0.00725 0.01238 0.00216 -0.00179 D7 0.00837 0.00651 -0.03364 -0.04012 -0.00929 D8 -0.28638 -0.03121 0.03232 -0.04183 0.04330 D9 0.00485 0.01801 0.00032 0.00066 -0.00036 D10 0.18614 -0.03005 -0.01924 -0.05450 0.00651 D11 0.02861 0.02709 -0.00392 0.00451 -0.00074 D12 -0.08477 0.00561 -0.02191 -0.05110 0.00265 D13 -0.04471 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00172 0.15180 D4 -0.00388 -0.03150 0.13665 D5 0.03667 -0.01990 -0.01528 0.09904 D6 0.00182 0.00030 -0.00323 0.00013 0.88961 D7 0.12196 -0.10363 -0.04670 -0.00209 -0.89710 D8 0.19674 -0.00455 0.00017 -0.00361 0.25782 D9 -0.00075 0.00054 -0.00421 -0.00097 0.22586 D10 0.04992 -0.01356 0.01554 0.00011 0.00458 D11 0.00053 -0.00007 -0.00032 -0.00174 0.00271 D12 -0.00309 0.00023 0.00185 0.00018 -0.00690 D13 0.02159 0.00135 -0.00457 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.06175 D8 0.05829 0.97480 D9 -0.20304 -0.13894 0.26562 D10 0.75376 0.31018 0.02506 1.10911 D11 -0.00383 0.00124 0.00321 -0.06307 0.09908 D12 0.00712 0.03958 -0.00352 0.00046 -0.01597 D13 0.05481 0.15496 0.00246 0.16173 -0.01854 D12 D13 D12 0.14490 D13 -0.04533 0.17479 ANGLE THETA= 146.59098 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 99 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04802 0.00020 0.00000 0.00042 0.00042 2.04844 B2 2.04795 -0.00009 0.00000 -0.00018 -0.00018 2.04778 B3 2.84469 -0.00001 0.00000 -0.00003 -0.00003 2.84466 B4 2.48831 0.00001 0.00000 0.00002 0.00002 2.48833 B5 2.02544 -0.00032 0.00000 -0.00061 -0.00061 2.02483 B6 2.02909 0.00022 0.00000 0.00043 0.00043 2.02953 B7 2.03306 0.00007 0.00000 0.00012 0.00012 2.03318 B8 6.14864 0.00003 0.00000 -0.00006 -0.00006 6.14858 B9 5.27802 0.00000 0.00000 -0.00006 -0.00006 5.27797 B10 2.48831 0.00000 0.00000 0.00002 0.00002 2.48833 B11 2.02485 -0.00004 0.00000 -0.00007 -0.00007 2.02478 B12 2.84469 -0.00002 0.00000 -0.00003 -0.00003 2.84467 B13 2.03308 0.00005 0.00000 0.00010 0.00010 2.03318 B14 2.04865 -0.00008 0.00000 -0.00016 -0.00016 2.04849 B15 2.04725 0.00023 0.00000 0.00046 0.00046 2.04772 A1 1.88535 0.00000 0.00000 0.00000 0.00000 1.88535 A2 1.93168 0.00001 0.00000 0.00002 0.00002 1.93170 A3 2.14866 -0.00003 0.00000 -0.00006 -0.00006 2.14860 A4 2.12777 0.00001 0.00000 0.00003 0.00003 2.12780 A5 2.13007 -0.00001 0.00000 -0.00005 -0.00005 2.13002 A6 2.03538 0.00000 0.00000 0.00001 0.00001 2.03539 A7 1.84383 0.00011 0.00000 0.00009 0.00009 1.84392 A8 1.52089 -0.00001 0.00000 0.00004 0.00004 1.52093 A9 1.52087 0.00004 0.00000 0.00003 0.00003 1.52090 A10 1.35131 0.00003 0.00000 0.00009 0.00009 1.35140 A11 2.14867 -0.00003 0.00000 -0.00002 -0.00002 2.14865 A12 2.09218 0.00000 0.00000 0.00000 0.00000 2.09217 A13 1.93794 0.00001 0.00000 0.00002 0.00002 1.93796 A14 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 D1 2.12507 0.00000 0.00000 -0.00001 -0.00001 2.12506 D2 0.65539 -0.00001 0.00000 0.00003 0.00003 0.65542 D3 -0.11928 -0.00003 0.00000 -0.00015 -0.00015 -0.11943 D4 3.02463 -0.00002 0.00000 -0.00009 -0.00009 3.02454 D5 3.01439 -0.00001 0.00000 -0.00010 -0.00010 3.01429 D6 1.14669 0.00000 0.00000 -0.00004 -0.00004 1.14665 D7 1.15946 0.00002 0.00000 -0.00003 -0.00003 1.15943 D8 -0.96410 0.00001 0.00000 -0.00001 -0.00001 -0.96410 D9 1.19319 0.00000 0.00000 0.00001 0.00001 1.19320 D10 1.15945 0.00000 0.00000 -0.00004 -0.00004 1.15941 D11 -1.85098 0.00002 0.00000 0.00007 0.00007 -1.85091 D12 -3.53394 0.00000 0.00000 0.00001 0.00001 -3.53392 D13 0.65545 0.00000 0.00000 0.00002 0.00002 0.65546 Item Value Threshold Pt 46 Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in energy=-2.099511D-07 Optimization completed. -- Optimized point # 46 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = 0.0 ! ! B2 1.0836 -DE/DX = 0.0 ! ! B3 1.5053 -DE/DX = -0.0006 ! ! B4 1.3168 -DE/DX = -0.0012 ! ! B5 1.0715 -DE/DX = -0.0006 ! ! B6 1.074 -DE/DX = 0.0005 ! ! B7 1.0759 -DE/DX = 0.0002 ! ! B8 3.2537 -DE/DX = 0.0016 ! ! B9 2.793 -DE/DX = 0.0152 ! ! B10 1.3168 -DE/DX = -0.0012 ! ! B11 1.0715 -DE/DX = -0.0004 ! ! B12 1.5053 -DE/DX = -0.0006 ! ! B13 1.0759 -DE/DX = 0.0002 ! ! B14 1.084 -DE/DX = -0.0002 ! ! B15 1.0836 -DE/DX = 0.0003 ! ! A1 108.0227 -DE/DX = -0.0005 ! ! A2 110.6783 -DE/DX = -0.0006 ! ! A3 123.1057 -DE/DX = -0.0075 ! ! A4 121.914 -DE/DX = 0.0007 ! ! A5 122.0413 -DE/DX = -0.001 ! ! A6 116.6193 -DE/DX = -0.0004 ! ! A7 105.6489 -DE/DX = -0.0039 ! ! A8 87.143 -DE/DX = 0.0039 ! ! A9 87.1411 -DE/DX = 0.003 ! ! A10 77.4293 -DE/DX = 0.0017 ! ! A11 123.1085 -DE/DX = -0.0071 ! ! A12 119.8727 -DE/DX = 0.0005 ! ! A13 111.0367 -DE/DX = 0.0003 ! ! A14 110.6792 -DE/DX = -0.0003 ! ! D1 121.7572 -DE/DX = 0.0001 ! ! D2 37.5528 -DE/DX = -0.0009 ! ! D3 -6.8428 -DE/DX = -0.0013 ! ! D4 173.2935 -DE/DX = 0.0028 ! ! D5 172.706 -DE/DX = 0.0007 ! ! D6 65.6981 -DE/DX = -0.0018 ! ! D7 66.4304 -DE/DX = -0.0025 ! ! D8 -55.239 -DE/DX = 0.0077 ! ! D9 68.3651 -DE/DX = 0.0004 ! ! D10 66.4292 -DE/DX = -0.0021 ! ! D11 -106.0496 -DE/DX = -0.0006 ! ! D12 -202.479 -DE/DX = -0.0003 ! ! D13 37.5554 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 4.23590 NET REACTION COORDINATE UP TO THIS POINT = 4.59577 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085892( 1) 3 3 H 1 1.082846( 2) 2 108.004( 16) 4 4 C 1 1.505490( 3) 3 110.655( 17) 2 121.660( 30) 0 5 5 C 4 1.316746( 4) 1 123.140( 18) 3 37.290( 31) 0 6 6 H 5 1.068620( 5) 4 121.925( 19) 1 -6.537( 32) 0 7 7 H 5 1.076060( 6) 4 122.010( 20) 1 173.551( 33) 0 8 8 H 4 1.076508( 7) 1 116.605( 21) 5 172.970( 34) 0 9 9 H 5 3.276389( 8) 4 105.235( 22) 1 65.689( 35) 0 10 10 C 5 2.810632( 9) 4 86.879( 23) 1 66.445( 36) 0 11 11 C 10 1.316701( 10) 5 86.873( 24) 4 -55.200( 37) 0 12 12 H 10 1.071166( 11) 5 77.333( 25) 4 68.507( 38) 0 13 13 C 11 1.505489( 12) 10 123.163( 26) 5 66.441( 39) 0 14 14 H 11 1.076373( 13) 10 119.871( 27) 5 -106.306( 40) 0 15 15 H 13 1.083327( 14) 11 110.996( 28) 10 -202.827( 41) 0 16 16 H 13 1.085706( 15) 11 110.642( 29) 10 37.285( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085892 3 1 0 1.029825 0.000000 -0.334689 4 6 0 -0.733594 1.199063 -0.539062 5 6 0 -0.529694 1.685141 -1.745700 6 1 0 0.246981 1.315720 -2.379933 7 1 0 -1.133813 2.478156 -2.150759 8 1 0 -1.533168 1.588000 0.067796 9 1 0 -1.563767 -0.648375 -3.799992 10 6 0 -1.623618 -0.710097 -2.728462 11 6 0 -0.712182 -1.335585 -2.013093 12 1 0 -2.469692 -0.233619 -2.276217 13 6 0 -0.692673 -1.319177 -0.507820 14 1 0 0.131077 -1.793283 -2.500952 15 1 0 -0.150124 -2.171683 -0.117344 16 1 0 -1.702869 -1.354206 -0.111544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085892 0.000000 3 H 1.082846 1.754591 0.000000 4 C 1.505490 2.148578 2.142234 0.000000 5 C 2.483494 3.337393 2.694950 1.316746 0.000000 6 H 2.730604 3.715382 2.554797 2.089004 1.068620 7 H 3.471679 4.231158 3.757752 2.096144 1.076060 8 H 2.208381 2.430816 3.041821 1.076508 2.074889 9 H 4.160012 5.170844 4.376692 3.838734 3.276389 10 C 3.253440 4.205908 3.643507 3.038174 2.810632 11 C 2.518638 3.448869 2.763226 2.932178 3.038023 12 H 3.366767 4.178245 4.008831 2.843294 2.779690 13 C 1.574136 2.181729 2.176511 2.518766 3.253434 14 H 3.080228 4.012293 2.952339 3.681141 3.620284 15 H 2.180026 2.487272 2.481073 3.446768 4.203654 16 H 2.178550 2.483443 3.057987 2.764317 3.644782 6 7 8 9 10 6 H 0.000000 7 H 1.819442 0.000000 8 H 3.038823 2.423603 0.000000 9 H 3.025400 3.560903 4.467896 0.000000 10 C 2.779306 3.276981 3.620564 1.074974 0.000000 11 C 2.843234 3.839446 3.681232 2.095343 1.316701 12 H 3.129140 3.025564 3.112839 1.820608 1.071166 13 C 3.366071 4.160960 3.080494 3.470905 2.483724 14 H 3.113515 4.468531 4.560839 2.422976 2.074610 15 H 4.176000 5.169470 4.010275 4.228563 3.335469 16 H 4.009489 4.378267 2.952548 3.757951 2.696185 11 12 13 14 15 11 C 0.000000 12 H 2.091029 0.000000 13 C 1.505489 2.731933 0.000000 14 H 1.076373 3.040897 2.208147 0.000000 15 H 2.146819 3.714461 1.083327 2.429783 0.000000 16 H 2.144224 2.555297 1.085706 3.043914 1.754799 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0039 H2-C1-C4=110.9814 H3-C1-C4=110.6555 C1-C4-C5=123.1396 C4-C5-H6=121.9249 C4-C5-H7=122.0098 H6-C5-H7=116.0652 C1-C4-H8=116.6046 C5-C4-H8=119.8831 C4-C5-H9=105.235 H6-C5-H9= 67.1105 H7-C5-H9= 96.4116 C4-C5-C10= 86.8791 H6-C5-C10= 77.3348 H7-C5-C10=106.1357 H9-C5-C10= 18.3711 C5-C10-C11= 86.8729 C5-C10-H12= 77.3331 C11-C10-H12=121.9162 C10-C11-C13=123.1627 C10-C11-H14=119.8709 C13-C11-H14=116.5936 C11-C13-H15=110.996 C11-C13-H16=110.6422 H15-C13-H16=108.0012 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758436 1.213584 -0.210957 2 1 0 -1.231175 2.109104 0.181120 3 1 0 -0.816417 1.250279 -1.291627 4 6 0 -1.431762 -0.025884 0.315209 5 6 0 -1.373693 -1.191007 -0.295476 6 1 0 -0.926748 -1.301936 -1.259780 7 1 0 -1.774346 -2.086897 0.145846 8 1 0 -1.879401 0.046203 1.291576 9 1 0 1.774612 -2.085671 -0.145572 10 6 0 1.374172 -1.190718 0.295194 11 6 0 1.431816 -0.025542 -0.315334 12 1 0 0.926156 -1.302029 1.261780 13 6 0 0.758233 1.213930 0.210491 14 1 0 1.879399 0.046584 -1.291575 15 1 0 1.229661 2.107484 -0.180552 16 1 0 0.816284 1.250701 1.294020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243506 3.5221305 2.2802952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1543725049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.678841250 A.U. after 12 cycles Convg = 0.9327D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325554 -0.000091565 -0.000455871 2 1 0.000234754 -0.000054503 -0.001429717 3 1 0.000502581 -0.000016706 -0.000479811 4 6 0.000438903 0.002545757 0.002030035 5 6 0.000811873 0.011536271 0.006077216 6 1 0.001714638 0.000085575 -0.001104198 7 1 0.001378848 0.000129352 0.001476006 8 1 0.000512985 -0.000025893 0.000097180 9 1 -0.000396064 -0.001575840 0.000338473 10 6 -0.002528001 -0.010460429 -0.004943786 11 6 -0.000177268 -0.003056857 -0.000943029 12 1 -0.000446094 -0.000561038 -0.000408380 13 6 -0.002632899 0.001791770 -0.000154055 14 1 -0.000267398 -0.000268593 0.000254899 15 1 -0.000018972 -0.000301050 0.000287162 16 1 0.001197669 0.000323749 -0.000642125 ------------------------------------------------------------------- Cartesian Forces: Max 0.011536271 RMS 0.002736209 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001430( 1) 3 H 1 0.000626( 2) 2 -0.000482( 16) 4 C 1 -0.000517( 3) 3 -0.000577( 17) 2 0.000106( 30) 0 5 C 4 -0.001300( 4) 1 -0.007527( 18) 3 -0.000836( 31) 0 6 H 5 0.001872( 5) 4 0.000759( 19) 1 -0.001237( 32) 0 7 H 5 -0.001234( 6) 4 -0.001048( 20) 1 0.002619( 33) 0 8 H 4 -0.000336( 7) 1 -0.000353( 21) 5 0.000657( 34) 0 9 H 5 0.001035( 8) 4 -0.007862( 22) 1 -0.001588( 35) 0 10 C 5 0.014867( 9) 4 0.008027( 23) 1 -0.002414( 36) 0 11 C 10 -0.001247( 10) 5 0.003045( 24) 4 0.007835( 37) 0 12 H 10 -0.000070( 11) 5 0.001617( 25) 4 0.000384( 38) 0 13 C 11 -0.000508( 12) 10 -0.007106( 26) 5 -0.002046( 39) 0 14 H 11 -0.000211( 13) 10 0.000436( 27) 5 -0.000606( 40) 0 15 H 13 0.000331( 14) 11 0.000362( 28) 10 -0.000346( 41) 0 16 H 13 -0.001359( 15) 11 -0.000315( 29) 10 -0.000545( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014866853 RMS 0.003677148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 47 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38399 B2 0.00999 0.38780 B3 0.00516 0.00267 0.50990 B4 0.00318 0.00176 0.05213 0.58964 B5 0.00019 0.00315 -0.00074 0.00019 0.40199 B6 0.00049 -0.00255 0.00090 0.00981 0.00220 B7 0.00073 -0.00129 0.00851 0.00707 -0.00079 B8 -0.00299 0.00304 -0.00198 -0.00466 -0.00149 B9 0.00862 -0.00493 -0.03162 0.05909 0.00325 B10 -0.00118 0.00270 -0.01459 -0.00386 0.00250 B11 -0.00084 0.00324 -0.00531 -0.00009 0.00096 B12 -0.00363 0.00116 -0.03848 -0.02110 -0.00012 B13 -0.00027 -0.00142 0.00233 0.00179 -0.00070 B14 0.00385 -0.00137 -0.00598 0.00248 0.00056 B15 -0.00748 0.00564 0.00312 0.00096 -0.00049 A1 0.00321 0.02085 -0.02261 -0.03190 -0.00136 A2 -0.01288 0.01601 0.01514 -0.01575 0.00301 A3 0.02190 -0.01242 0.07321 0.17707 -0.00538 A4 -0.00132 0.00225 0.00030 0.03189 0.00253 A5 0.00221 -0.00026 0.01197 0.03324 -0.02151 A6 -0.00053 0.00407 0.04091 -0.03811 -0.00530 A7 -0.00721 0.02151 -0.03282 -0.08814 -0.01587 A8 0.04207 -0.03930 -0.03592 0.38925 0.03986 A9 0.01999 -0.00635 -0.12573 0.14921 0.01115 A10 0.00171 -0.00048 0.00762 -0.00770 -0.00079 A11 0.00549 -0.00152 -0.07541 0.01031 0.00448 A12 0.00128 -0.00104 -0.00082 0.00251 0.00037 A13 0.00262 -0.00264 0.01557 -0.00663 -0.00011 A14 -0.00245 0.00243 0.00262 -0.00081 -0.00102 D1 0.00705 0.00052 0.01244 -0.01374 0.00089 D2 -0.00868 0.00246 0.00030 -0.04660 -0.00439 D3 -0.00140 0.00155 -0.00979 0.01729 0.01579 D4 -0.00020 0.00122 0.00555 -0.00658 -0.00608 D5 -0.00079 0.00053 -0.00317 0.01090 0.00222 D6 0.00623 -0.00244 0.00537 -0.01296 -0.00693 D7 0.00404 -0.00504 0.02398 0.11802 -0.00019 D8 -0.00393 -0.00050 0.06976 -0.09057 -0.00954 D9 -0.00128 0.00124 -0.00204 -0.00261 -0.00153 D10 0.01486 -0.00925 -0.03330 0.01447 0.00858 D11 0.00148 -0.00185 0.00223 -0.00154 -0.00128 D12 0.00257 -0.00260 0.02700 0.02520 0.00154 D13 0.00153 -0.00127 0.00705 -0.03738 -0.00148 B6 B7 B8 B9 B10 B6 0.39282 B7 0.00109 0.38800 B8 0.00010 -0.00496 0.13445 B9 0.00273 0.00573 -0.04393 0.22200 B10 0.00255 -0.00002 -0.01133 0.06845 0.59683 B11 0.00001 0.00044 0.00822 -0.00249 0.00442 B12 -0.00133 0.00085 -0.00196 -0.03327 0.04567 B13 -0.00010 -0.00129 -0.00588 0.00814 0.00746 B14 0.00054 0.00052 0.00040 0.00297 0.00584 B15 -0.00039 0.00027 0.00187 0.00017 -0.00158 A1 -0.00182 0.00155 -0.00526 -0.00523 -0.01087 A2 -0.00252 0.00753 -0.00432 -0.00507 -0.00423 A3 0.01395 -0.01907 0.01612 0.07786 0.01384 A4 -0.01957 0.00453 -0.00344 -0.00884 -0.01006 A5 0.00383 -0.00151 -0.00298 -0.00824 -0.00869 A6 0.00181 0.00138 0.00063 -0.00264 -0.00034 A7 0.01082 -0.00178 0.87591 -0.12935 -0.07836 A8 -0.00284 0.00705 -0.77212 0.59796 0.23088 A9 0.01299 0.00046 0.10673 0.49735 0.26531 A10 0.00106 0.00143 0.00094 0.04073 -0.02999 A11 0.00454 0.00194 0.01323 0.08419 0.21538 A12 0.00025 0.00069 -0.00158 0.00239 0.04248 A13 -0.00003 0.00091 -0.00340 -0.00680 -0.01108 A14 0.00020 -0.00104 -0.00404 -0.00558 -0.00286 D1 0.00224 0.00038 -0.00010 -0.00734 0.02659 D2 -0.00055 -0.00176 -0.00210 0.01214 -0.01304 D3 0.00832 0.00036 0.00767 -0.04312 0.00834 D4 -0.00979 -0.00170 -0.00484 0.02626 0.00175 D5 -0.00133 0.00570 0.00043 -0.00065 0.00033 D6 0.00390 0.00505 -0.02728 0.01122 0.04829 D7 0.00352 -0.00264 0.07641 0.21486 -0.04571 D8 -0.00076 -0.00007 0.00215 -0.01781 -0.09425 D9 -0.00054 -0.00133 -0.00164 -0.00310 0.03294 D10 0.00218 0.00166 0.06475 0.19389 0.11307 D11 0.00058 0.00086 0.00734 -0.00843 0.00002 D12 0.00124 0.00143 -0.00169 -0.00551 -0.01461 D13 -0.00217 -0.00017 -0.00078 0.01760 -0.03195 B11 B12 B13 B14 B15 B11 0.39710 B12 -0.00299 0.51700 B13 0.00040 0.00732 0.38680 B14 -0.00139 0.00079 0.00209 0.39065 B15 0.00192 0.00426 -0.00063 0.00831 0.38176 A1 -0.00100 0.02171 -0.00062 -0.00079 0.00148 A2 -0.00156 0.00700 -0.00012 -0.00228 0.00654 A3 -0.00210 -0.08431 0.00500 0.00349 0.00968 A4 0.00139 0.00414 -0.00150 -0.00032 0.00000 A5 -0.00096 0.00482 0.00034 -0.00103 0.00143 A6 0.00005 -0.00028 -0.00006 -0.00084 0.00179 A7 0.03822 -0.02706 0.00634 0.01466 -0.02777 A8 -0.02063 -0.12836 -0.00173 0.00651 0.04849 A9 0.02618 -0.08793 -0.00116 0.02996 0.00485 A10 -0.01383 0.00856 -0.00177 0.00067 -0.00148 A11 -0.00196 0.02890 -0.02119 0.01784 -0.00909 A12 0.00359 -0.04044 0.00211 0.00091 -0.00341 A13 -0.00218 0.04507 -0.00122 0.00032 -0.01351 A14 0.00284 0.04449 0.00425 -0.01729 -0.00009 D1 -0.00288 0.02528 0.00159 0.00045 -0.00152 D2 0.00054 0.03694 -0.00076 0.00098 -0.00567 D3 0.00027 -0.00730 -0.00128 -0.00025 -0.00102 D4 0.00255 0.00291 -0.00138 0.00124 -0.00043 D5 0.00216 -0.00154 -0.00061 0.00037 0.00028 D6 -0.04458 0.02063 0.00252 0.00091 0.00590 D7 0.05739 -0.05734 0.00062 0.00992 -0.00252 D8 -0.01824 0.08465 -0.00806 -0.00360 0.00001 D9 0.00129 -0.00383 0.00300 0.00068 -0.00037 D10 0.01625 0.02389 0.00628 0.00969 0.00991 D11 -0.00213 -0.00842 -0.00521 0.00002 -0.00025 D12 -0.00515 -0.00628 0.00256 0.00694 0.01221 D13 0.00044 0.00680 -0.00271 -0.01293 -0.00815 A1 A2 A3 A4 A5 A1 0.26022 A2 0.11670 0.28457 A3 -0.07182 -0.02354 0.79230 A4 0.00025 0.00072 -0.03643 0.26604 A5 -0.00399 -0.00437 0.02229 0.09231 0.26339 A6 0.00479 0.02325 0.13784 -0.02195 0.00620 A7 -0.01604 -0.02334 0.05342 0.00574 0.00066 A8 -0.09016 -0.02618 0.71268 -0.03255 -0.03229 A9 -0.08049 -0.05767 0.50624 -0.03767 -0.05116 A10 -0.00430 -0.00382 0.01160 -0.00512 0.00160 A11 -0.01568 0.00708 0.13294 -0.01598 -0.01557 A12 -0.00008 0.00107 0.00521 -0.00164 -0.00004 A13 -0.00136 -0.00277 -0.01782 0.00075 0.00069 A14 -0.00003 0.00049 0.00710 -0.00060 -0.00041 D1 -0.02739 -0.05798 -0.07506 -0.00547 -0.00140 D2 0.03891 -0.03082 -0.14035 0.00052 0.00098 D3 0.00391 0.00348 -0.01288 -0.01253 -0.05087 D4 -0.00600 -0.00218 0.00481 0.04881 0.01821 D5 0.00468 -0.01074 -0.02974 -0.00468 0.00404 D6 0.00085 -0.00063 -0.00957 0.00082 0.00548 D7 -0.03769 -0.06086 0.22815 -0.03626 -0.00236 D8 0.02320 -0.04058 -0.31147 0.01142 0.00643 D9 -0.00104 -0.00125 0.00582 0.00007 0.00064 D10 -0.03032 -0.04533 0.05753 -0.02093 -0.02249 D11 0.00042 0.00116 -0.00021 0.00115 0.00036 D12 -0.00467 0.00009 0.00598 -0.00341 -0.00232 D13 0.00642 -0.00283 -0.06441 0.00592 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00027 9.35087 A8 -0.00595 -8.74475 11.30220 A9 -0.00927 0.50976 2.15736 3.21309 A10 -0.00119 -0.04372 0.08811 0.08444 0.19626 A11 -0.00490 0.11033 0.38369 0.75835 0.01281 A12 0.00026 -0.00829 0.01361 -0.00176 -0.00554 A13 0.00079 0.00319 -0.06487 -0.09477 -0.00152 A14 -0.00060 -0.02698 -0.01396 -0.03336 -0.00228 D1 -0.00080 -0.01556 -0.09643 -0.01524 0.00102 D2 0.00131 0.00042 -0.14575 -0.02408 -0.00283 D3 -0.00887 0.02150 0.00366 -0.03026 -0.00772 D4 -0.00457 -0.01575 -0.00297 0.04177 -0.00642 D5 -0.02722 0.00433 -0.00053 0.00461 0.00056 D6 -0.00084 -0.12473 0.11884 -0.10286 0.06583 D7 -0.00151 0.47372 0.81848 1.32236 -0.03049 D8 0.00477 0.23333 -0.52000 -0.29356 0.04136 D9 0.00006 -0.11438 0.16658 0.00540 -0.00470 D10 -0.00211 0.34320 0.88753 1.32839 0.00808 D11 -0.00021 -0.02793 0.01880 -0.01390 -0.02670 D12 0.00054 -0.03130 0.00964 -0.11026 0.00165 D13 0.00138 0.03889 -0.01916 -0.01561 0.00073 A11 A12 A13 A14 D1 A11 0.79242 A12 0.14358 0.29837 A13 -0.01229 0.00571 0.26255 A14 -0.01439 -0.02225 0.09018 0.26319 D1 0.00383 0.00011 -0.00153 0.00069 0.15942 D2 -0.06480 -0.00259 0.00341 -0.00214 0.10330 D3 -0.00708 -0.00140 0.00213 0.00273 -0.00093 D4 0.01036 0.00028 -0.00262 -0.00225 0.00214 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04122 -0.00725 0.01238 0.00216 -0.00179 D7 0.00837 0.00651 -0.03364 -0.04012 -0.00929 D8 -0.28638 -0.03121 0.03232 -0.04183 0.04330 D9 0.00485 0.01801 0.00032 0.00066 -0.00036 D10 0.18614 -0.03005 -0.01924 -0.05450 0.00651 D11 0.02861 0.02709 -0.00392 0.00451 -0.00074 D12 -0.08477 0.00561 -0.02191 -0.05110 0.00265 D13 -0.04471 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00172 0.15180 D4 -0.00388 -0.03150 0.13665 D5 0.03667 -0.01990 -0.01528 0.09904 D6 0.00182 0.00030 -0.00323 0.00013 0.88961 D7 0.12196 -0.10363 -0.04670 -0.00209 -0.89710 D8 0.19674 -0.00455 0.00017 -0.00361 0.25782 D9 -0.00075 0.00054 -0.00421 -0.00097 0.22586 D10 0.04992 -0.01356 0.01554 0.00011 0.00458 D11 0.00053 -0.00007 -0.00032 -0.00174 0.00271 D12 -0.00309 0.00023 0.00185 0.00018 -0.00690 D13 0.02159 0.00135 -0.00457 -0.00102 0.00610 D7 D8 D9 D10 D11 D7 2.06175 D8 0.05829 0.97480 D9 -0.20304 -0.13894 0.26562 D10 0.75376 0.31018 0.02506 1.10911 D11 -0.00383 0.00124 0.00321 -0.06307 0.09908 D12 0.00712 0.03958 -0.00352 0.00046 -0.01597 D13 0.05481 0.15496 0.00246 0.16173 -0.01854 D12 D13 D12 0.14490 D13 -0.04533 0.17479 ANGLE THETA= 118.41758 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 99 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05204 -0.00149 0.00000 -0.00307 -0.00307 2.04897 B2 2.04628 0.00066 0.00000 0.00136 0.00136 2.04764 B3 2.84496 0.00006 0.00000 0.00010 0.00010 2.84507 B4 2.48829 -0.00006 0.00000 -0.00009 -0.00009 2.48820 B5 2.01940 0.00256 0.00000 0.00490 0.00490 2.02430 B6 2.03346 -0.00177 0.00000 -0.00346 -0.00346 2.03000 B7 2.03430 -0.00052 0.00000 -0.00098 -0.00098 2.03333 B8 6.19148 -0.00030 0.00000 -0.00097 -0.00097 6.19051 B9 5.31132 0.00038 0.00000 0.00022 0.00022 5.31155 B10 2.48820 0.00007 0.00000 -0.00002 -0.00002 2.48818 B11 2.02421 0.00033 0.00000 0.00067 0.00067 2.02488 B12 2.84496 0.00007 0.00000 0.00011 0.00011 2.84507 B13 2.03405 -0.00037 0.00000 -0.00074 -0.00074 2.03331 B14 2.04719 0.00058 0.00000 0.00121 0.00121 2.04840 B15 2.05169 -0.00166 0.00000 -0.00342 -0.00342 2.04827 A1 1.88502 -0.00001 0.00000 0.00004 0.00004 1.88507 A2 1.93130 -0.00002 0.00000 -0.00008 -0.00008 1.93122 A3 2.14919 0.00000 0.00000 0.00025 0.00025 2.14945 A4 2.12799 -0.00005 0.00000 -0.00026 -0.00026 2.12773 A5 2.12947 0.00008 0.00000 0.00038 0.00038 2.12986 A6 2.03513 -0.00002 0.00000 -0.00007 -0.00007 2.03506 A7 1.83670 -0.00069 0.00000 -0.00025 -0.00025 1.83645 A8 1.51633 0.00025 0.00000 0.00000 0.00000 1.51633 A9 1.51622 -0.00002 0.00000 0.00007 0.00007 1.51629 A10 1.34972 -0.00002 0.00000 -0.00010 -0.00010 1.34962 A11 2.14959 -0.00002 0.00000 -0.00004 -0.00004 2.14955 A12 2.09214 -0.00002 0.00000 -0.00003 -0.00003 2.09212 A13 1.93725 -0.00003 0.00000 -0.00009 -0.00009 1.93715 A14 1.93107 0.00005 0.00000 0.00013 0.00013 1.93120 D1 2.12337 0.00003 0.00000 0.00020 0.00020 2.12357 D2 0.65084 -0.00004 0.00000 -0.00016 -0.00016 0.65068 D3 -0.11408 0.00000 0.00000 -0.00001 -0.00001 -0.11410 D4 3.02904 0.00003 0.00000 -0.00015 -0.00015 3.02889 D5 3.01889 -0.00001 0.00000 -0.00007 -0.00007 3.01882 D6 1.14648 -0.00007 0.00000 -0.00010 -0.00010 1.14639 D7 1.15968 -0.00013 0.00000 -0.00011 -0.00011 1.15957 D8 -0.96343 0.00018 0.00000 0.00023 0.00023 -0.96319 D9 1.19568 0.00003 0.00000 0.00008 0.00008 1.19576 D10 1.15961 -0.00010 0.00000 -0.00007 -0.00007 1.15954 D11 -1.85540 -0.00005 0.00000 -0.00002 -0.00002 -1.85541 D12 -3.54001 0.00001 0.00000 0.00012 0.00012 -3.53989 D13 0.65074 -0.00001 0.00000 -0.00002 -0.00002 0.65072 Item Value Threshold Pt 47 Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.004898 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in energy=-1.250344D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084269( 1) 3 3 H 1 1.083564( 2) 2 108.006( 16) 4 4 C 1 1.505545( 3) 3 110.651( 17) 2 121.672( 30) 0 5 5 C 4 1.316700( 4) 1 123.154( 18) 3 37.281( 31) 0 6 6 H 5 1.071211( 5) 4 121.910( 19) 1 -6.537( 32) 0 7 7 H 5 1.074230( 6) 4 122.032( 20) 1 173.543( 33) 0 8 8 H 4 1.075990( 7) 1 116.600( 21) 5 172.966( 34) 0 9 9 H 5 3.275876( 8) 4 105.221( 22) 1 65.683( 35) 0 10 10 C 5 2.810750( 9) 4 86.879( 23) 1 66.439( 36) 0 11 11 C 10 1.316690( 10) 5 86.877( 24) 4 -55.187( 37) 0 12 12 H 10 1.071519( 11) 5 77.327( 25) 4 68.512( 38) 0 13 13 C 11 1.505548( 12) 10 123.160( 26) 5 66.437( 39) 0 14 14 H 11 1.075979( 13) 10 119.869( 27) 5 -106.307( 40) 0 15 15 H 13 1.083968( 14) 11 110.991( 28) 10 -202.821( 41) 0 16 16 H 13 1.083898( 15) 11 110.649( 29) 10 37.284( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084269 3 1 0 1.030494 0.000000 -0.334954 4 6 0 -0.733619 1.198993 -0.539336 5 6 0 -0.529832 1.685141 -1.745913 6 1 0 0.248846 1.314795 -2.381523 7 1 0 -1.132918 2.476633 -2.150632 8 1 0 -1.532940 1.587681 0.067099 9 1 0 -1.563369 -0.648656 -3.799337 10 6 0 -1.623197 -0.710432 -2.728815 11 6 0 -0.711852 -1.335807 -2.013253 12 1 0 -2.469629 -0.233901 -2.276465 13 6 0 -0.692669 -1.319270 -0.507918 14 1 0 0.131234 -1.793257 -2.500774 15 1 0 -0.149703 -2.172177 -0.117118 16 1 0 -1.701217 -1.354257 -0.112391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084269 0.000000 3 H 1.083564 1.753885 0.000000 4 C 1.505545 2.147528 2.142767 0.000000 5 C 2.483674 3.336219 2.695389 1.316700 0.000000 6 H 2.731714 3.715148 2.555015 2.091004 1.071211 7 H 3.470221 4.228688 3.756428 2.094774 1.074230 8 H 2.207971 2.430076 3.041968 1.075990 2.074304 9 H 4.159308 5.168606 4.376166 3.837956 3.275876 10 C 3.253600 4.204652 3.643811 3.038269 2.810750 11 C 2.518790 3.447573 2.763483 2.932255 3.038211 12 H 3.366908 4.177118 4.009368 2.843331 2.779752 13 C 1.574244 2.180670 2.177080 2.518792 3.253557 14 H 3.080076 4.010677 2.952155 3.680866 3.620231 15 H 2.180477 2.486784 2.481667 3.447320 4.204328 16 H 2.177334 2.481964 3.057088 2.763623 3.643965 6 7 8 9 10 6 H 0.000000 7 H 1.820014 0.000000 8 H 3.040555 2.422515 0.000000 9 H 3.024808 3.559628 4.466706 0.000000 10 C 2.779695 3.275982 3.620305 1.073971 0.000000 11 C 2.843282 3.838081 3.680874 2.094601 1.316690 12 H 3.130432 3.024835 3.112529 1.820020 1.071519 13 C 3.366770 4.159472 3.080108 3.470055 2.483737 14 H 3.112562 4.466838 4.560065 2.422407 2.074256 15 H 4.176762 5.168493 4.010463 4.228274 3.335992 16 H 4.009432 4.376426 2.952208 3.756388 2.695603 11 12 13 14 15 11 C 0.000000 12 H 2.091234 0.000000 13 C 1.505548 2.731917 0.000000 14 H 1.075979 3.040789 2.207930 0.000000 15 H 2.147290 3.715071 1.083968 2.429881 0.000000 16 H 2.143002 2.555166 1.083898 3.042199 1.753913 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0064 H2-C1-C4=110.9917 H3-C1-C4=110.651 C1-C4-C5=123.1542 C4-C5-H6=121.9101 C4-C5-H7=122.0318 H6-C5-H7=116.058 C1-C4-H8=116.6004 C5-C4-H8=119.8723 C4-C5-H9=105.2208 H6-C5-H9= 67.1142 H7-C5-H9= 96.409 C4-C5-C10= 86.8794 H6-C5-C10= 77.327 H7-C5-C10=106.1309 H9-C5-C10= 18.3566 C5-C10-C11= 86.8769 C5-C10-H12= 77.3274 C11-C10-H12=121.908 C10-C11-C13=123.1601 C10-C11-H14=119.8694 C13-C11-H14=116.5973 C11-C13-H15=110.9907 C11-C13-H16=110.6495 H15-C13-H16=108.0065 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758446 1.213736 -0.210768 2 1 0 -1.230356 2.108012 0.180653 3 1 0 -0.816378 1.250371 -1.292163 4 6 0 -1.431812 -0.025799 0.315346 5 6 0 -1.373962 -1.190979 -0.295151 6 1 0 -0.925966 -1.302113 -1.261817 7 1 0 -1.773796 -2.085462 0.145307 8 1 0 -1.879140 0.046255 1.291287 9 1 0 1.773956 -2.085125 -0.145226 10 6 0 1.374117 -1.190885 0.295087 11 6 0 1.431814 -0.025670 -0.315337 12 1 0 0.926008 -1.302125 1.262028 13 6 0 0.758324 1.213825 0.210720 14 1 0 1.879132 0.046443 -1.291267 15 1 0 1.230045 2.107870 -0.180624 16 1 0 0.816285 1.250503 1.292445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6246081 3.5221139 2.2803393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1644932175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.678856999 A.U. after 9 cycles Convg = 0.3767D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144299 -0.000093310 -0.001727555 2 1 0.000226569 -0.000049781 -0.000308201 3 1 0.000021894 -0.000010172 -0.000343055 4 6 0.000764845 0.002335581 0.001853002 5 6 0.002957891 0.009915472 0.005357694 6 1 0.000303401 0.000761518 0.000085766 7 1 0.000639541 0.001117320 0.000962618 8 1 0.000218638 0.000117512 0.000325615 9 1 -0.000347498 -0.001542691 -0.000401665 10 6 -0.002808927 -0.010375103 -0.004106919 11 6 -0.000369563 -0.002949088 -0.000777696 12 1 -0.000242452 -0.000675052 -0.000507702 13 6 -0.001275385 0.001516037 -0.000472061 14 1 -0.000039886 -0.000390112 0.000128663 15 1 -0.000222759 0.000041690 0.000120981 16 1 0.000029392 0.000280179 -0.000189485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010375103 RMS 0.002507189 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000308( 1) 3 H 1 0.000127( 2) 2 -0.000464( 16) 4 C 1 -0.000539( 3) 3 -0.000596( 17) 2 0.000097( 30) 0 5 C 4 -0.001246( 4) 1 -0.007550( 18) 3 -0.000851( 31) 0 6 H 5 -0.000094( 5) 4 0.000713( 19) 1 -0.001270( 32) 0 7 H 5 0.000102( 6) 4 -0.001016( 20) 1 0.002623( 33) 0 8 H 4 0.000064( 7) 1 -0.000359( 21) 5 0.000661( 34) 0 9 H 5 0.001460( 8) 4 -0.004098( 22) 1 -0.001801( 35) 0 10 C 5 0.014645( 9) 4 0.004186( 23) 1 -0.002201( 36) 0 11 C 10 -0.001233( 10) 5 0.002937( 24) 4 0.007860( 37) 0 12 H 10 -0.000323( 11) 5 0.001611( 25) 4 0.000368( 38) 0 13 C 11 -0.000539( 12) 10 -0.007161( 26) 5 -0.002050( 39) 0 14 H 11 0.000076( 13) 10 0.000445( 27) 5 -0.000602( 40) 0 15 H 13 -0.000101( 14) 11 0.000339( 28) 10 -0.000322( 41) 0 16 H 13 -0.000106( 15) 11 -0.000326( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014644748 RMS 0.003315223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 47 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38341 B2 0.00986 0.38802 B3 0.00542 0.00256 0.50989 B4 0.00476 0.00105 0.05211 0.58974 B5 0.00126 0.00335 -0.00119 -0.00257 0.40003 B6 -0.00056 -0.00254 0.00122 0.01168 0.00411 B7 0.00087 -0.00149 0.00860 0.00764 -0.00101 B8 0.00042 0.00140 -0.00197 -0.00401 -0.00746 B9 0.00208 -0.00199 -0.03151 0.05867 0.01471 B10 0.00175 0.00141 -0.01466 -0.00380 -0.00264 B11 -0.00123 0.00350 -0.00536 -0.00045 0.00162 B12 -0.00305 0.00091 -0.03850 -0.02113 -0.00113 B13 0.00002 -0.00165 0.00238 0.00220 -0.00121 B14 0.00370 -0.00116 -0.00607 0.00187 0.00081 B15 -0.00808 0.00548 0.00341 0.00272 0.00061 A1 0.00388 0.02055 -0.02262 -0.03186 -0.00253 A2 -0.01253 0.01587 0.01513 -0.01577 0.00240 A3 0.01867 -0.01100 0.07328 0.17699 0.00027 A4 -0.00163 0.00240 0.00030 0.03182 0.00306 A5 0.00125 0.00015 0.01201 0.03327 -0.01983 A6 -0.00100 0.00428 0.04092 -0.03813 -0.00447 A7 0.01904 0.00875 -0.03264 -0.08239 -0.06174 A8 0.00331 -0.02103 -0.03581 0.38319 0.10767 A9 0.00760 -0.00089 -0.12545 0.14886 0.03287 A10 0.00166 -0.00045 0.00762 -0.00771 -0.00071 A11 0.00229 -0.00010 -0.07534 0.01018 0.01009 A12 0.00112 -0.00098 -0.00081 0.00252 0.00064 A13 0.00273 -0.00268 0.01557 -0.00666 -0.00031 A14 -0.00214 0.00229 0.00261 -0.00082 -0.00157 D1 0.00637 0.00082 0.01246 -0.01377 0.00209 D2 -0.00816 0.00224 0.00028 -0.04661 -0.00529 D3 -0.00158 0.00164 -0.00979 0.01724 0.01610 D4 0.00062 0.00086 0.00553 -0.00656 -0.00752 D5 -0.00051 0.00041 -0.00318 0.01091 0.00173 D6 -0.00282 0.00160 0.00555 -0.01341 0.00893 D7 0.00626 -0.00608 0.02397 0.11835 -0.00407 D8 -0.00441 -0.00030 0.06977 -0.09055 -0.00870 D9 -0.00104 0.00115 -0.00205 -0.00263 -0.00194 D10 0.00823 -0.00635 -0.03314 0.01436 0.02021 D11 0.00105 -0.00166 0.00224 -0.00155 -0.00054 D12 0.00272 -0.00267 0.02700 0.02523 0.00126 D13 0.00169 -0.00134 0.00705 -0.03737 -0.00177 B6 B7 B8 B9 B10 B6 0.39114 B7 0.00112 0.38817 B8 0.00406 -0.00364 0.13686 B9 -0.00504 0.00338 -0.04665 0.22373 B10 0.00606 0.00101 -0.01039 0.06818 0.59673 B11 -0.00036 0.00023 0.00729 -0.00098 0.00378 B12 -0.00063 0.00104 -0.00188 -0.03312 0.04556 B13 0.00017 -0.00110 -0.00487 0.00644 0.00819 B14 0.00049 0.00034 -0.00103 0.00551 0.00473 B15 -0.00150 0.00044 0.00571 -0.00714 0.00170 A1 -0.00104 0.00179 -0.00500 -0.00538 -0.01085 A2 -0.00209 0.00765 -0.00428 -0.00498 -0.00430 A3 0.01009 -0.02021 0.01505 0.07821 0.01393 A4 -0.01993 0.00441 -0.00368 -0.00855 -0.01017 A5 0.00267 -0.00184 -0.00317 -0.00837 -0.00857 A6 0.00124 0.00121 0.00047 -0.00257 -0.00033 A7 0.04109 0.00852 0.89603 -0.15316 -0.06983 A8 -0.04807 -0.00764 -0.79633 0.62304 0.22273 A9 -0.00182 -0.00390 0.10258 0.49879 0.26561 A10 0.00101 0.00142 0.00091 0.04077 -0.03001 A11 0.00072 0.00081 0.01207 0.08472 0.21539 A12 0.00006 0.00064 -0.00160 0.00235 0.04251 A13 0.00012 0.00094 -0.00344 -0.00667 -0.01114 A14 0.00057 -0.00093 -0.00398 -0.00554 -0.00291 D1 0.00143 0.00014 -0.00034 -0.00724 0.02660 D2 0.00007 -0.00158 -0.00199 0.01219 -0.01310 D3 0.00812 0.00029 0.00751 -0.04291 0.00826 D4 -0.00881 -0.00141 -0.00457 0.02618 0.00172 D5 -0.00100 0.00580 0.00052 -0.00069 0.00033 D6 -0.00688 0.00183 -0.03073 0.01306 0.04816 D7 0.00611 -0.00180 0.07778 0.21346 -0.04526 D8 -0.00134 -0.00023 0.00208 -0.01792 -0.09417 D9 -0.00025 -0.00125 -0.00161 -0.00302 0.03289 D10 -0.00576 -0.00066 0.06270 0.19435 0.11336 D11 0.00008 0.00072 0.00722 -0.00843 0.00005 D12 0.00142 0.00149 -0.00157 -0.00566 -0.01456 D13 -0.00197 -0.00011 -0.00071 0.01755 -0.03194 B11 B12 B13 B14 B15 B11 0.39730 B12 -0.00310 0.51697 B13 0.00021 0.00745 0.38699 B14 -0.00116 0.00059 0.00188 0.39085 B15 0.00149 0.00490 -0.00029 0.00812 0.38116 A1 -0.00115 0.02169 -0.00045 -0.00104 0.00222 A2 -0.00163 0.00698 -0.00004 -0.00241 0.00694 A3 -0.00140 -0.08419 0.00419 0.00472 0.00608 A4 0.00147 0.00413 -0.00160 -0.00019 -0.00034 A5 -0.00077 0.00487 0.00011 -0.00068 0.00037 A6 0.00016 -0.00026 -0.00018 -0.00066 0.00126 A7 0.03085 -0.02622 0.01431 0.00349 0.00173 A8 -0.01053 -0.12876 -0.01281 0.02242 0.00502 A9 0.02890 -0.08750 -0.00427 0.03467 -0.00899 A10 -0.01382 0.00856 -0.00178 0.00069 -0.00153 A11 -0.00124 0.02900 -0.02200 0.01907 -0.01267 A12 0.00362 -0.04043 0.00207 0.00096 -0.00358 A13 -0.00219 0.04505 -0.00120 0.00028 -0.01338 A14 0.00277 0.04447 0.00432 -0.01741 0.00025 D1 -0.00273 0.02530 0.00142 0.00072 -0.00229 D2 0.00044 0.03692 -0.00064 0.00079 -0.00509 D3 0.00032 -0.00731 -0.00133 -0.00017 -0.00122 D4 0.00237 0.00288 -0.00118 0.00093 0.00049 D5 0.00209 -0.00154 -0.00054 0.00027 0.00059 D6 -0.04253 0.02088 0.00020 0.00439 -0.00422 D7 0.05682 -0.05732 0.00125 0.00902 -0.00004 D8 -0.01814 0.08468 -0.00817 -0.00343 -0.00052 D9 0.00124 -0.00385 0.00305 0.00059 -0.00012 D10 0.01768 0.02415 0.00464 0.01220 0.00250 D11 -0.00204 -0.00840 -0.00532 0.00018 -0.00072 D12 -0.00520 -0.00628 0.00260 0.00687 0.01239 D13 0.00040 0.00680 -0.00267 -0.01299 -0.00797 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28455 A3 -0.07184 -0.02346 0.79223 A4 0.00022 0.00071 -0.03631 0.26606 A5 -0.00398 -0.00433 0.02216 0.09233 0.26332 A6 0.00479 0.02326 0.13784 -0.02194 0.00619 A7 -0.01375 -0.02285 0.04382 0.00374 -0.00123 A8 -0.09253 -0.02639 0.72195 -0.03009 -0.03092 A9 -0.08058 -0.05740 0.50601 -0.03722 -0.05166 A10 -0.00430 -0.00382 0.01161 -0.00512 0.00160 A11 -0.01572 0.00714 0.13295 -0.01585 -0.01568 A12 -0.00007 0.00108 0.00518 -0.00164 -0.00006 A13 -0.00138 -0.00277 -0.01775 0.00076 0.00071 A14 -0.00003 0.00048 0.00715 -0.00061 -0.00039 D1 -0.02740 -0.05797 -0.07506 -0.00544 -0.00142 D2 0.03890 -0.03084 -0.14028 0.00051 0.00102 D3 0.00389 0.00347 -0.01279 -0.01252 -0.05085 D4 -0.00600 -0.00220 0.00484 0.04878 0.01824 D5 0.00469 -0.01074 -0.02974 -0.00469 0.00405 D6 0.00070 -0.00047 -0.00935 0.00119 0.00524 D7 -0.03756 -0.06085 0.22764 -0.03640 -0.00244 D8 0.02321 -0.04056 -0.31156 0.01143 0.00638 D9 -0.00105 -0.00126 0.00588 0.00007 0.00066 D10 -0.03034 -0.04517 0.05725 -0.02070 -0.02280 D11 0.00042 0.00117 -0.00024 0.00116 0.00033 D12 -0.00466 0.00009 0.00592 -0.00343 -0.00233 D13 0.00643 -0.00283 -0.06442 0.00591 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00121 9.51781 A8 -0.00448 -8.94858 11.54152 A9 -0.00927 0.47245 2.19361 3.21239 A10 -0.00119 -0.04398 0.08842 0.08450 0.19626 A11 -0.00489 0.10003 0.39402 0.75847 0.01282 A12 0.00025 -0.00851 0.01371 -0.00188 -0.00554 A13 0.00080 0.00295 -0.06436 -0.09451 -0.00152 A14 -0.00060 -0.02637 -0.01441 -0.03320 -0.00228 D1 -0.00080 -0.01771 -0.09431 -0.01524 0.00102 D2 0.00132 0.00150 -0.14657 -0.02384 -0.00283 D3 -0.00886 0.02018 0.00531 -0.02992 -0.00772 D4 -0.00457 -0.01335 -0.00526 0.04186 -0.00643 D5 -0.02723 0.00521 -0.00140 0.00460 0.00056 D6 -0.00078 -0.15532 0.15014 -0.10190 0.06588 D7 -0.00159 0.48521 0.80503 1.32036 -0.03051 D8 0.00476 0.23261 -0.51964 -0.29390 0.04136 D9 0.00006 -0.11412 0.16653 0.00560 -0.00470 D10 -0.00213 0.32457 0.90500 1.32743 0.00811 D11 -0.00021 -0.02901 0.01976 -0.01401 -0.02670 D12 0.00053 -0.03028 0.00839 -0.11050 0.00165 D13 0.00138 0.03952 -0.01983 -0.01566 0.00073 A11 A12 A13 A14 D1 A11 0.79253 A12 0.14355 0.29837 A13 -0.01223 0.00571 0.26254 A14 -0.01435 -0.02225 0.09017 0.26318 D1 0.00385 0.00010 -0.00152 0.00070 0.15942 D2 -0.06475 -0.00258 0.00340 -0.00215 0.10331 D3 -0.00699 -0.00139 0.00213 0.00272 -0.00091 D4 0.01036 0.00029 -0.00264 -0.00226 0.00215 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04169 -0.00732 0.01256 0.00225 -0.00171 D7 0.00780 0.00650 -0.03367 -0.04009 -0.00940 D8 -0.28646 -0.03122 0.03233 -0.04182 0.04329 D9 0.00489 0.01801 0.00031 0.00065 -0.00035 D10 0.18605 -0.03012 -0.01910 -0.05440 0.00647 D11 0.02859 0.02709 -0.00391 0.00452 -0.00075 D12 -0.08483 0.00561 -0.02191 -0.05109 0.00264 D13 -0.04472 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00173 0.15181 D4 -0.00390 -0.03152 0.13665 D5 0.03666 -0.01991 -0.01528 0.09904 D6 0.00194 0.00057 -0.00327 0.00009 0.89139 D7 0.12201 -0.10372 -0.04658 -0.00204 -0.89884 D8 0.19677 -0.00455 0.00019 -0.00360 0.25763 D9 -0.00076 0.00053 -0.00422 -0.00098 0.22599 D10 0.05007 -0.01338 0.01562 0.00012 0.00465 D11 0.00055 -0.00006 -0.00031 -0.00174 0.00268 D12 -0.00308 0.00023 0.00187 0.00018 -0.00709 D13 0.02159 0.00134 -0.00457 -0.00102 0.00604 D7 D8 D9 D10 D11 D7 2.06251 D8 0.05828 0.97477 D9 -0.20303 -0.13892 0.26562 D10 0.75280 0.30997 0.02518 1.10827 D11 -0.00388 0.00123 0.00322 -0.06314 0.09908 D12 0.00719 0.03957 -0.00352 0.00035 -0.01598 D13 0.05485 0.15496 0.00246 0.16171 -0.01855 D12 D13 D12 0.14491 D13 -0.04532 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.48627 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 98 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04897 0.00000 0.00003 -0.00002 0.00001 2.04898 B2 2.04764 -0.00001 -0.00001 0.00000 -0.00002 2.04762 B3 2.84507 0.00000 0.00000 -0.00001 -0.00001 2.84506 B4 2.48820 0.00002 0.00000 0.00004 0.00004 2.48825 B5 2.02430 0.00000 -0.00005 0.00006 0.00001 2.02431 B6 2.03000 -0.00001 0.00004 -0.00006 -0.00002 2.02998 B7 2.03333 0.00001 0.00001 0.00001 0.00002 2.03334 B8 6.19051 0.00008 0.00000 0.00019 0.00018 6.19069 B9 5.31155 -0.00002 -0.00001 -0.00005 -0.00007 5.31148 B10 2.48818 0.00002 0.00000 0.00007 0.00007 2.48825 B11 2.02488 -0.00002 -0.00001 -0.00004 -0.00004 2.02483 B12 2.84507 -0.00001 0.00000 -0.00001 -0.00001 2.84506 B13 2.03331 0.00001 0.00001 0.00001 0.00002 2.03332 B14 2.04840 -0.00001 -0.00001 0.00000 -0.00001 2.04839 B15 2.04827 0.00000 0.00004 -0.00003 0.00000 2.04827 A1 1.88507 0.00000 0.00000 0.00000 0.00000 1.88506 A2 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A3 2.14945 0.00000 0.00000 -0.00001 -0.00001 2.14943 A4 2.12773 -0.00001 0.00000 -0.00003 -0.00002 2.12771 A5 2.12986 -0.00001 0.00000 -0.00004 -0.00004 2.12982 A6 2.03506 0.00000 0.00000 0.00000 0.00000 2.03507 A7 1.83645 0.00009 0.00001 0.00004 0.00005 1.83650 A8 1.51633 -0.00005 0.00000 0.00001 0.00001 1.51634 A9 1.51629 0.00000 0.00000 0.00001 0.00001 1.51630 A10 1.34962 0.00000 0.00000 0.00003 0.00003 1.34965 A11 2.14955 -0.00002 0.00000 -0.00004 -0.00004 2.14951 A12 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A13 1.93715 0.00000 0.00000 -0.00002 -0.00002 1.93713 A14 1.93120 0.00000 0.00000 0.00001 0.00001 1.93121 D1 2.12357 -0.00002 0.00000 -0.00009 -0.00009 2.12348 D2 0.65068 0.00001 0.00000 0.00008 0.00008 0.65076 D3 -0.11410 -0.00001 0.00000 -0.00007 -0.00008 -0.11417 D4 3.02889 0.00002 0.00000 0.00006 0.00006 3.02895 D5 3.01882 0.00000 0.00000 -0.00003 -0.00003 3.01879 D6 1.14639 -0.00004 0.00000 -0.00008 -0.00008 1.14631 D7 1.15957 0.00001 0.00000 -0.00003 -0.00003 1.15955 D8 -0.96319 -0.00002 0.00000 0.00000 0.00000 -0.96320 D9 1.19576 0.00001 0.00000 0.00003 0.00003 1.19579 D10 1.15954 0.00000 0.00000 -0.00002 -0.00002 1.15952 D11 -1.85541 0.00000 0.00000 -0.00001 -0.00001 -1.85543 D12 -3.53989 0.00000 0.00000 0.00001 0.00001 -3.53988 D13 0.65072 0.00001 0.00000 0.00005 0.00005 0.65077 Item Value Threshold Pt 47 Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in energy=-1.792197D-08 Optimization completed. -- Optimized point # 47 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0843 -DE/DX = -0.0003 ! ! B2 1.0836 -DE/DX = 0.0001 ! ! B3 1.5055 -DE/DX = -0.0005 ! ! B4 1.3167 -DE/DX = -0.0012 ! ! B5 1.0712 -DE/DX = -0.0001 ! ! B6 1.0742 -DE/DX = 0.0001 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.276 -DE/DX = 0.0015 ! ! B9 2.8107 -DE/DX = 0.0146 ! ! B10 1.3167 -DE/DX = -0.0012 ! ! B11 1.0715 -DE/DX = -0.0003 ! ! B12 1.5055 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.084 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = -0.0001 ! ! A1 108.0061 -DE/DX = -0.0005 ! ! A2 110.6504 -DE/DX = -0.0006 ! ! A3 123.1534 -DE/DX = -0.0075 ! ! A4 121.9088 -DE/DX = 0.0007 ! ! A5 122.0295 -DE/DX = -0.001 ! ! A6 116.6007 -DE/DX = -0.0004 ! ! A7 105.2234 -DE/DX = -0.0041 ! ! A8 86.8801 -DE/DX = 0.0042 ! ! A9 86.8776 -DE/DX = 0.0029 ! ! A10 77.329 -DE/DX = 0.0016 ! ! A11 123.1581 -DE/DX = -0.0072 ! ! A12 119.8694 -DE/DX = 0.0004 ! ! A13 110.9896 -DE/DX = 0.0003 ! ! A14 110.65 -DE/DX = -0.0003 ! ! D1 121.6666 -DE/DX = 0.0001 ! ! D2 37.2858 -DE/DX = -0.0009 ! ! D3 -6.5415 -DE/DX = -0.0013 ! ! D4 173.5462 -DE/DX = 0.0026 ! ! D5 172.9637 -DE/DX = 0.0007 ! ! D6 65.6785 -DE/DX = -0.0018 ! ! D7 66.4371 -DE/DX = -0.0022 ! ! D8 -55.1872 -DE/DX = 0.0079 ! ! D9 68.5136 -DE/DX = 0.0004 ! ! D10 66.4357 -DE/DX = -0.002 ! ! D11 -106.3081 -DE/DX = -0.0006 ! ! D12 -202.8203 -DE/DX = -0.0003 ! ! D13 37.2866 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.64807 NET REACTION COORDINATE UP TO THIS POINT = 4.69557 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082764( 1) 3 3 H 1 1.084200( 2) 2 107.992( 16) 4 4 C 1 1.505808( 3) 3 110.616( 17) 2 121.575( 30) 0 5 5 C 4 1.316689( 4) 1 123.217( 18) 3 37.018( 31) 0 6 6 H 5 1.073830( 5) 4 121.883( 19) 1 -6.241( 32) 0 7 7 H 5 1.072323( 6) 4 122.035( 20) 1 173.804( 33) 0 8 8 H 4 1.075568( 7) 1 116.578( 21) 5 173.219( 34) 0 9 9 H 5 3.298497( 8) 4 104.797( 22) 1 65.646( 35) 0 10 10 C 5 2.828502( 9) 4 86.615( 23) 1 66.437( 36) 0 11 11 C 10 1.316740( 10) 5 86.619( 24) 4 -55.126( 37) 0 12 12 H 10 1.071692( 11) 5 77.222( 25) 4 68.671( 38) 0 13 13 C 11 1.505804( 12) 10 123.198( 26) 5 66.441( 39) 0 14 14 H 11 1.075677( 13) 10 119.867( 27) 5 -106.572( 40) 0 15 15 H 13 1.084584( 14) 11 110.932( 28) 10 -203.155( 41) 0 16 16 H 13 1.082168( 15) 11 110.630( 29) 10 37.021( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082764 3 1 0 1.031184 0.000000 -0.334886 4 6 0 -0.732209 1.200728 -0.538128 5 6 0 -0.524602 1.692447 -1.741782 6 1 0 0.255800 1.321319 -2.379236 7 1 0 -1.123319 2.486508 -2.142881 8 1 0 -1.531201 1.588817 0.068373 9 1 0 -1.559582 -0.664219 -3.804554 10 6 0 -1.620546 -0.719228 -2.733323 11 6 0 -0.708517 -1.338618 -2.013348 12 1 0 -2.467871 -0.240828 -2.284216 13 6 0 -0.692780 -1.318101 -0.507766 14 1 0 0.135366 -1.797519 -2.497447 15 1 0 -0.151580 -2.171663 -0.114248 16 1 0 -1.700766 -1.351656 -0.115433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082764 0.000000 3 H 1.084200 1.753018 0.000000 4 C 1.505808 2.145966 2.143037 0.000000 5 C 2.484630 3.334313 2.695219 1.316689 0.000000 6 H 2.733510 3.714399 2.554696 2.092936 1.073830 7 H 3.469367 4.224849 3.754125 2.093187 1.072323 8 H 2.207621 2.428560 3.041837 1.075568 2.073799 9 H 4.165106 5.172944 4.380850 3.851247 3.298497 10 C 3.257992 4.207847 3.647117 3.048648 2.828502 11 C 2.519418 3.446709 2.763276 2.936854 3.048759 12 H 3.371355 4.181500 4.012640 2.852969 2.794295 13 C 1.573265 2.178789 2.177001 2.519320 3.257987 14 H 3.080039 4.008405 2.951311 3.685255 3.631315 15 H 2.179943 2.484338 2.482687 3.448162 4.209437 16 H 2.175524 2.480979 3.055926 2.762505 3.646222 6 7 8 9 10 6 H 0.000000 7 H 1.820851 0.000000 8 H 3.042321 2.421128 0.000000 9 H 3.044586 3.588671 4.480685 0.000000 10 C 2.794617 3.297362 3.631055 1.074373 0.000000 11 C 2.852902 3.849731 3.685139 2.094646 1.316740 12 H 3.141293 3.044037 3.124041 1.820899 1.071692 13 C 3.371756 4.163414 3.079782 3.470981 2.484452 14 H 3.123400 4.479162 4.563787 2.421930 2.074024 15 H 4.182948 5.172832 4.009728 4.227672 3.335713 16 H 4.012200 4.378983 2.951088 3.755278 2.694392 11 12 13 14 15 11 C 0.000000 12 H 2.091373 0.000000 13 C 1.505804 2.732625 0.000000 14 H 1.075677 3.040658 2.207827 0.000000 15 H 2.147260 3.715117 1.084584 2.429396 0.000000 16 H 2.141684 2.554606 1.082168 3.040423 1.752824 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9916 H2-C1-C4=110.9387 H3-C1-C4=110.6156 C1-C4-C5=123.2168 C4-C5-H6=121.8828 C4-C5-H7=122.0354 H6-C5-H7=116.0817 C1-C4-H8=116.5784 C5-C4-H8=119.8585 C4-C5-H9=104.7966 H6-C5-H9= 67.0375 H7-C5-H9= 96.8897 C4-C5-C10= 86.6147 H6-C5-C10= 77.2211 H7-C5-C10=106.4943 H9-C5-C10= 18.1988 C5-C10-C11= 86.619 C5-C10-H12= 77.2222 C11-C10-H12=121.9027 C10-C11-C13=123.198 C10-C11-H14=119.867 C13-C11-H14=116.5891 C11-C13-H15=110.9325 C11-C13-H16=110.6301 H15-C13-H16=107.9896 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758070 1.212588 0.210621 2 1 0 1.229146 2.106330 -0.178853 3 1 0 0.816283 1.247733 1.292686 4 6 0 1.433895 -0.025389 -0.316762 5 6 0 1.383211 -1.190661 0.294174 6 1 0 0.934191 -1.304067 1.263003 7 1 0 1.787828 -2.081281 -0.145096 8 1 0 1.880672 0.048763 -1.292333 9 1 0 -1.789027 -2.082290 0.145883 10 6 0 -1.383345 -1.190257 -0.294546 11 6 0 -1.433841 -0.025052 0.316645 12 1 0 -0.935274 -1.303690 -1.261442 13 6 0 -0.757676 1.212667 -0.210895 14 1 0 -1.880689 0.049159 1.292299 15 1 0 -1.229231 2.108023 0.179355 16 1 0 -0.815783 1.247950 -1.290925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297043 3.5003907 2.2727248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9987040788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.679399300 A.U. after 12 cycles Convg = 0.9740D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609061 0.000045448 -0.002865405 2 1 0.000233555 -0.000065801 0.000778071 3 1 -0.000387689 -0.000020109 -0.000234999 4 6 0.001072135 0.002147890 0.001552265 5 6 0.004888822 0.007835192 0.004681255 6 1 -0.001072708 0.001404125 0.001221454 7 1 -0.000164955 0.002075468 0.000363913 8 1 -0.000042288 0.000229820 0.000507298 9 1 -0.000379918 -0.001445774 -0.000072501 10 6 -0.002524718 -0.010037830 -0.004134036 11 6 -0.000673106 -0.002744499 -0.000692057 12 1 -0.000176656 -0.000690514 -0.000557774 13 6 -0.000002713 0.001137006 -0.000807978 14 1 0.000143280 -0.000462372 0.000034645 15 1 -0.000402915 0.000340144 -0.000022437 16 1 -0.001119187 0.000251806 0.000248288 ------------------------------------------------------------------- Cartesian Forces: Max 0.010037830 RMS 0.002388373 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000778( 1) 3 H 1 -0.000296( 2) 2 -0.000478( 16) 4 C 1 -0.000576( 3) 3 -0.000619( 17) 2 0.000128( 30) 0 5 C 4 -0.001347( 4) 1 -0.007510( 18) 3 -0.000896( 31) 0 6 H 5 -0.001990( 5) 4 0.000692( 19) 1 -0.001264( 32) 0 7 H 5 0.001493( 6) 4 -0.000898( 20) 1 0.002455( 33) 0 8 H 4 0.000400( 7) 1 -0.000356( 21) 5 0.000632( 34) 0 9 H 5 0.001198( 8) 4 -0.005412( 22) 1 -0.001376( 35) 0 10 C 5 0.014330( 9) 4 0.005928( 23) 1 -0.002203( 36) 0 11 C 10 -0.001406( 10) 5 0.003216( 24) 4 0.008068( 37) 0 12 H 10 -0.000402( 11) 5 0.001586( 25) 4 0.000414( 38) 0 13 C 11 -0.000574( 12) 10 -0.007115( 26) 5 -0.001788( 39) 0 14 H 11 0.000294( 13) 10 0.000444( 27) 5 -0.000561( 40) 0 15 H 13 -0.000477( 14) 11 0.000326( 28) 10 -0.000308( 41) 0 16 H 13 0.001125( 15) 11 -0.000341( 29) 10 -0.000558( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014329505 RMS 0.003420943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 48 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38341 B2 0.00986 0.38802 B3 0.00542 0.00256 0.50989 B4 0.00476 0.00105 0.05211 0.58974 B5 0.00126 0.00335 -0.00119 -0.00257 0.40003 B6 -0.00056 -0.00254 0.00122 0.01168 0.00411 B7 0.00087 -0.00149 0.00860 0.00764 -0.00101 B8 0.00042 0.00140 -0.00197 -0.00401 -0.00746 B9 0.00208 -0.00199 -0.03151 0.05867 0.01471 B10 0.00175 0.00141 -0.01466 -0.00380 -0.00264 B11 -0.00123 0.00350 -0.00536 -0.00045 0.00162 B12 -0.00305 0.00091 -0.03850 -0.02113 -0.00113 B13 0.00002 -0.00165 0.00238 0.00220 -0.00121 B14 0.00370 -0.00116 -0.00607 0.00187 0.00081 B15 -0.00808 0.00548 0.00341 0.00272 0.00061 A1 0.00388 0.02055 -0.02262 -0.03186 -0.00253 A2 -0.01253 0.01587 0.01513 -0.01577 0.00240 A3 0.01867 -0.01100 0.07328 0.17699 0.00027 A4 -0.00163 0.00240 0.00030 0.03182 0.00306 A5 0.00125 0.00015 0.01201 0.03327 -0.01983 A6 -0.00100 0.00428 0.04092 -0.03813 -0.00447 A7 0.01904 0.00875 -0.03264 -0.08239 -0.06174 A8 0.00331 -0.02103 -0.03581 0.38319 0.10767 A9 0.00760 -0.00089 -0.12545 0.14886 0.03287 A10 0.00166 -0.00045 0.00762 -0.00771 -0.00071 A11 0.00229 -0.00010 -0.07534 0.01018 0.01009 A12 0.00112 -0.00098 -0.00081 0.00252 0.00064 A13 0.00273 -0.00268 0.01557 -0.00666 -0.00031 A14 -0.00214 0.00229 0.00261 -0.00082 -0.00157 D1 0.00637 0.00082 0.01246 -0.01377 0.00209 D2 -0.00816 0.00224 0.00028 -0.04661 -0.00529 D3 -0.00158 0.00164 -0.00979 0.01724 0.01610 D4 0.00062 0.00086 0.00553 -0.00656 -0.00752 D5 -0.00051 0.00041 -0.00318 0.01091 0.00173 D6 -0.00282 0.00160 0.00555 -0.01341 0.00893 D7 0.00626 -0.00608 0.02397 0.11835 -0.00407 D8 -0.00441 -0.00030 0.06977 -0.09055 -0.00870 D9 -0.00104 0.00115 -0.00205 -0.00263 -0.00194 D10 0.00823 -0.00635 -0.03314 0.01436 0.02021 D11 0.00105 -0.00166 0.00224 -0.00155 -0.00054 D12 0.00272 -0.00267 0.02700 0.02523 0.00126 D13 0.00169 -0.00134 0.00705 -0.03737 -0.00177 B6 B7 B8 B9 B10 B6 0.39114 B7 0.00112 0.38817 B8 0.00406 -0.00364 0.13686 B9 -0.00504 0.00338 -0.04665 0.22373 B10 0.00606 0.00101 -0.01039 0.06818 0.59673 B11 -0.00036 0.00023 0.00729 -0.00098 0.00378 B12 -0.00063 0.00104 -0.00188 -0.03312 0.04556 B13 0.00017 -0.00110 -0.00487 0.00644 0.00819 B14 0.00049 0.00034 -0.00103 0.00551 0.00473 B15 -0.00150 0.00044 0.00571 -0.00714 0.00170 A1 -0.00104 0.00179 -0.00500 -0.00538 -0.01085 A2 -0.00209 0.00765 -0.00428 -0.00498 -0.00430 A3 0.01009 -0.02021 0.01505 0.07821 0.01393 A4 -0.01993 0.00441 -0.00368 -0.00855 -0.01017 A5 0.00267 -0.00184 -0.00317 -0.00837 -0.00857 A6 0.00124 0.00121 0.00047 -0.00257 -0.00033 A7 0.04109 0.00852 0.89603 -0.15316 -0.06983 A8 -0.04807 -0.00764 -0.79633 0.62304 0.22273 A9 -0.00182 -0.00390 0.10258 0.49879 0.26561 A10 0.00101 0.00142 0.00091 0.04077 -0.03001 A11 0.00072 0.00081 0.01207 0.08472 0.21539 A12 0.00006 0.00064 -0.00160 0.00235 0.04251 A13 0.00012 0.00094 -0.00344 -0.00667 -0.01114 A14 0.00057 -0.00093 -0.00398 -0.00554 -0.00291 D1 0.00143 0.00014 -0.00034 -0.00724 0.02660 D2 0.00007 -0.00158 -0.00199 0.01219 -0.01310 D3 0.00812 0.00029 0.00751 -0.04291 0.00826 D4 -0.00881 -0.00141 -0.00457 0.02618 0.00172 D5 -0.00100 0.00580 0.00052 -0.00069 0.00033 D6 -0.00688 0.00183 -0.03073 0.01306 0.04816 D7 0.00611 -0.00180 0.07778 0.21346 -0.04526 D8 -0.00134 -0.00023 0.00208 -0.01792 -0.09417 D9 -0.00025 -0.00125 -0.00161 -0.00302 0.03289 D10 -0.00576 -0.00066 0.06270 0.19435 0.11336 D11 0.00008 0.00072 0.00722 -0.00843 0.00005 D12 0.00142 0.00149 -0.00157 -0.00566 -0.01456 D13 -0.00197 -0.00011 -0.00071 0.01755 -0.03194 B11 B12 B13 B14 B15 B11 0.39730 B12 -0.00310 0.51697 B13 0.00021 0.00745 0.38699 B14 -0.00116 0.00059 0.00188 0.39085 B15 0.00149 0.00490 -0.00029 0.00812 0.38116 A1 -0.00115 0.02169 -0.00045 -0.00104 0.00222 A2 -0.00163 0.00698 -0.00004 -0.00241 0.00694 A3 -0.00140 -0.08419 0.00419 0.00472 0.00608 A4 0.00147 0.00413 -0.00160 -0.00019 -0.00034 A5 -0.00077 0.00487 0.00011 -0.00068 0.00037 A6 0.00016 -0.00026 -0.00018 -0.00066 0.00126 A7 0.03085 -0.02622 0.01431 0.00349 0.00173 A8 -0.01053 -0.12876 -0.01281 0.02242 0.00502 A9 0.02890 -0.08750 -0.00427 0.03467 -0.00899 A10 -0.01382 0.00856 -0.00178 0.00069 -0.00153 A11 -0.00124 0.02900 -0.02200 0.01907 -0.01267 A12 0.00362 -0.04043 0.00207 0.00096 -0.00358 A13 -0.00219 0.04505 -0.00120 0.00028 -0.01338 A14 0.00277 0.04447 0.00432 -0.01741 0.00025 D1 -0.00273 0.02530 0.00142 0.00072 -0.00229 D2 0.00044 0.03692 -0.00064 0.00079 -0.00509 D3 0.00032 -0.00731 -0.00133 -0.00017 -0.00122 D4 0.00237 0.00288 -0.00118 0.00093 0.00049 D5 0.00209 -0.00154 -0.00054 0.00027 0.00059 D6 -0.04253 0.02088 0.00020 0.00439 -0.00422 D7 0.05682 -0.05732 0.00125 0.00902 -0.00004 D8 -0.01814 0.08468 -0.00817 -0.00343 -0.00052 D9 0.00124 -0.00385 0.00305 0.00059 -0.00012 D10 0.01768 0.02415 0.00464 0.01220 0.00250 D11 -0.00204 -0.00840 -0.00532 0.00018 -0.00072 D12 -0.00520 -0.00628 0.00260 0.00687 0.01239 D13 0.00040 0.00680 -0.00267 -0.01299 -0.00797 A1 A2 A3 A4 A5 A1 0.26023 A2 0.11669 0.28455 A3 -0.07184 -0.02346 0.79223 A4 0.00022 0.00071 -0.03631 0.26606 A5 -0.00398 -0.00433 0.02216 0.09233 0.26332 A6 0.00479 0.02326 0.13784 -0.02194 0.00619 A7 -0.01375 -0.02285 0.04382 0.00374 -0.00123 A8 -0.09253 -0.02639 0.72195 -0.03009 -0.03092 A9 -0.08058 -0.05740 0.50601 -0.03722 -0.05166 A10 -0.00430 -0.00382 0.01161 -0.00512 0.00160 A11 -0.01572 0.00714 0.13295 -0.01585 -0.01568 A12 -0.00007 0.00108 0.00518 -0.00164 -0.00006 A13 -0.00138 -0.00277 -0.01775 0.00076 0.00071 A14 -0.00003 0.00048 0.00715 -0.00061 -0.00039 D1 -0.02740 -0.05797 -0.07506 -0.00544 -0.00142 D2 0.03890 -0.03084 -0.14028 0.00051 0.00102 D3 0.00389 0.00347 -0.01279 -0.01252 -0.05085 D4 -0.00600 -0.00220 0.00484 0.04878 0.01824 D5 0.00469 -0.01074 -0.02974 -0.00469 0.00405 D6 0.00070 -0.00047 -0.00935 0.00119 0.00524 D7 -0.03756 -0.06085 0.22764 -0.03640 -0.00244 D8 0.02321 -0.04056 -0.31156 0.01143 0.00638 D9 -0.00105 -0.00126 0.00588 0.00007 0.00066 D10 -0.03034 -0.04517 0.05725 -0.02070 -0.02280 D11 0.00042 0.00117 -0.00024 0.00116 0.00033 D12 -0.00466 0.00009 0.00592 -0.00343 -0.00233 D13 0.00643 -0.00283 -0.06442 0.00591 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00121 9.51781 A8 -0.00448 -8.94858 11.54152 A9 -0.00927 0.47245 2.19361 3.21239 A10 -0.00119 -0.04398 0.08842 0.08450 0.19626 A11 -0.00489 0.10003 0.39402 0.75847 0.01282 A12 0.00025 -0.00851 0.01371 -0.00188 -0.00554 A13 0.00080 0.00295 -0.06436 -0.09451 -0.00152 A14 -0.00060 -0.02637 -0.01441 -0.03320 -0.00228 D1 -0.00080 -0.01771 -0.09431 -0.01524 0.00102 D2 0.00132 0.00150 -0.14657 -0.02384 -0.00283 D3 -0.00886 0.02018 0.00531 -0.02992 -0.00772 D4 -0.00457 -0.01335 -0.00526 0.04186 -0.00643 D5 -0.02723 0.00521 -0.00140 0.00460 0.00056 D6 -0.00078 -0.15532 0.15014 -0.10190 0.06588 D7 -0.00159 0.48521 0.80503 1.32036 -0.03051 D8 0.00476 0.23261 -0.51964 -0.29390 0.04136 D9 0.00006 -0.11412 0.16653 0.00560 -0.00470 D10 -0.00213 0.32457 0.90500 1.32743 0.00811 D11 -0.00021 -0.02901 0.01976 -0.01401 -0.02670 D12 0.00053 -0.03028 0.00839 -0.11050 0.00165 D13 0.00138 0.03952 -0.01983 -0.01566 0.00073 A11 A12 A13 A14 D1 A11 0.79253 A12 0.14355 0.29837 A13 -0.01223 0.00571 0.26254 A14 -0.01435 -0.02225 0.09017 0.26318 D1 0.00385 0.00010 -0.00152 0.00070 0.15942 D2 -0.06475 -0.00258 0.00340 -0.00215 0.10331 D3 -0.00699 -0.00139 0.00213 0.00272 -0.00091 D4 0.01036 0.00029 -0.00264 -0.00226 0.00215 D5 -0.00019 0.00036 -0.00013 -0.00071 0.01730 D6 0.04169 -0.00732 0.01256 0.00225 -0.00171 D7 0.00780 0.00650 -0.03367 -0.04009 -0.00940 D8 -0.28646 -0.03122 0.03233 -0.04182 0.04329 D9 0.00489 0.01801 0.00031 0.00065 -0.00035 D10 0.18605 -0.03012 -0.01910 -0.05440 0.00647 D11 0.02859 0.02709 -0.00391 0.00452 -0.00075 D12 -0.08483 0.00561 -0.02191 -0.05109 0.00264 D13 -0.04472 0.00696 0.05552 0.01379 -0.00547 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00173 0.15181 D4 -0.00390 -0.03152 0.13665 D5 0.03666 -0.01991 -0.01528 0.09904 D6 0.00194 0.00057 -0.00327 0.00009 0.89139 D7 0.12201 -0.10372 -0.04658 -0.00204 -0.89884 D8 0.19677 -0.00455 0.00019 -0.00360 0.25763 D9 -0.00076 0.00053 -0.00422 -0.00098 0.22599 D10 0.05007 -0.01338 0.01562 0.00012 0.00465 D11 0.00055 -0.00006 -0.00031 -0.00174 0.00268 D12 -0.00308 0.00023 0.00187 0.00018 -0.00709 D13 0.02159 0.00134 -0.00457 -0.00102 0.00604 D7 D8 D9 D10 D11 D7 2.06251 D8 0.05828 0.97477 D9 -0.20303 -0.13892 0.26562 D10 0.75280 0.30997 0.02518 1.10827 D11 -0.00388 0.00123 0.00322 -0.06314 0.09908 D12 0.00719 0.03957 -0.00352 0.00035 -0.01598 D13 0.05485 0.15496 0.00246 0.16171 -0.01855 D12 D13 D12 0.14491 D13 -0.04532 0.17479 ANGLE THETA= 124.60992 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 98 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04613 0.00111 0.00000 0.00231 0.00231 2.04844 B2 2.04884 -0.00045 0.00000 -0.00091 -0.00091 2.04793 B3 2.84557 -0.00004 0.00000 -0.00006 -0.00006 2.84550 B4 2.48818 -0.00004 0.00000 -0.00011 -0.00011 2.48808 B5 2.02924 -0.00197 0.00000 -0.00386 -0.00386 2.02538 B6 2.02640 0.00147 0.00000 0.00292 0.00292 2.02932 B7 2.03253 0.00036 0.00000 0.00066 0.00066 2.03319 B8 6.23326 -0.00015 0.00000 -0.00080 -0.00080 6.23245 B9 5.34509 0.00019 0.00000 -0.00004 -0.00004 5.34506 B10 2.48828 -0.00004 0.00000 -0.00018 -0.00018 2.48810 B11 2.02520 -0.00007 0.00000 -0.00010 -0.00010 2.02510 B12 2.84556 -0.00002 0.00000 -0.00005 -0.00005 2.84551 B13 2.03274 0.00023 0.00000 0.00046 0.00046 2.03320 B14 2.04957 -0.00040 0.00000 -0.00086 -0.00086 2.04871 B15 2.04500 0.00126 0.00000 0.00263 0.00263 2.04763 A1 1.88481 0.00000 0.00000 -0.00003 -0.00003 1.88478 A2 1.93061 0.00001 0.00000 0.00010 0.00010 1.93071 A3 2.15054 -0.00012 0.00000 -0.00019 -0.00019 2.15035 A4 2.12726 0.00008 0.00000 0.00029 0.00029 2.12755 A5 2.12992 -0.00005 0.00000 -0.00018 -0.00018 2.12974 A6 2.03468 0.00001 0.00000 0.00001 0.00001 2.03469 A7 1.82905 -0.00023 0.00000 -0.00003 -0.00003 1.82902 A8 1.51171 0.00012 0.00000 0.00005 0.00005 1.51176 A9 1.51179 -0.00002 0.00000 -0.00005 -0.00005 1.51173 A10 1.34778 0.00004 0.00000 0.00006 0.00006 1.34784 A11 2.15021 0.00004 0.00000 0.00015 0.00015 2.15037 A12 2.09207 0.00000 0.00000 -0.00001 -0.00001 2.09206 A13 1.93614 0.00004 0.00000 0.00015 0.00015 1.93629 A14 1.93086 -0.00004 0.00000 -0.00013 -0.00013 1.93073 D1 2.12189 0.00001 0.00000 0.00014 0.00014 2.12203 D2 0.64609 -0.00002 0.00000 -0.00009 -0.00009 0.64601 D3 -0.10893 -0.00003 0.00000 0.00006 0.00006 -0.10887 D4 3.03345 0.00000 0.00000 -0.00014 -0.00014 3.03332 D5 3.02325 0.00000 0.00000 0.00003 0.00003 3.02327 D6 1.14573 0.00008 0.00000 0.00023 0.00023 1.14596 D7 1.15954 -0.00003 0.00000 0.00008 0.00008 1.15963 D8 -0.96212 0.00003 0.00000 -0.00008 -0.00008 -0.96221 D9 1.19853 0.00000 0.00000 -0.00007 -0.00007 1.19846 D10 1.15961 -0.00004 0.00000 0.00000 0.00000 1.15961 D11 -1.86003 0.00001 0.00000 0.00008 0.00008 -1.85996 D12 -3.54573 -0.00002 0.00000 -0.00006 -0.00006 -3.54579 D13 0.64614 -0.00003 0.00000 -0.00012 -0.00012 0.64602 Item Value Threshold Pt 48 Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.003861 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in energy=-7.269745D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083987( 1) 3 3 H 1 1.083716( 2) 2 107.990( 16) 4 4 C 1 1.505775( 3) 3 110.622( 17) 2 121.583( 30) 0 5 5 C 4 1.316634( 4) 1 123.206( 18) 3 37.013( 31) 0 6 6 H 5 1.071787( 5) 4 121.899( 19) 1 -6.238( 32) 0 7 7 H 5 1.073870( 6) 4 122.025( 20) 1 173.796( 33) 0 8 8 H 4 1.075916( 7) 1 116.579( 21) 5 173.221( 34) 0 9 9 H 5 3.298072( 8) 4 104.795( 22) 1 65.659( 35) 0 10 10 C 5 2.828482( 9) 4 86.618( 23) 1 66.442( 36) 0 11 11 C 10 1.316645( 10) 5 86.616( 24) 4 -55.131( 37) 0 12 12 H 10 1.071638( 11) 5 77.225( 25) 4 68.667( 38) 0 13 13 C 11 1.505778( 12) 10 123.207( 26) 5 66.441( 39) 0 14 14 H 11 1.075922( 13) 10 119.866( 27) 5 -106.568( 40) 0 15 15 H 13 1.084129( 14) 11 110.941( 28) 10 -203.159( 41) 0 16 16 H 13 1.083558( 15) 11 110.623( 29) 10 37.014( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083987 3 1 0 1.030735 0.000000 -0.334705 4 6 0 -0.732358 1.200550 -0.538226 5 6 0 -0.524612 1.692026 -1.741894 6 1 0 0.254322 1.321714 -2.378178 7 1 0 -1.124383 2.487020 -2.143711 8 1 0 -1.531682 1.588707 0.068414 9 1 0 -1.559612 -0.664604 -3.804017 10 6 0 -1.620369 -0.719786 -2.733252 11 6 0 -0.708410 -1.338952 -2.013170 12 1 0 -2.467746 -0.241436 -2.284317 13 6 0 -0.692604 -1.318354 -0.507616 14 1 0 0.135773 -1.797889 -2.497255 15 1 0 -0.151626 -2.171476 -0.114091 16 1 0 -1.701918 -1.351893 -0.114859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083987 0.000000 3 H 1.083716 1.753596 0.000000 4 C 1.505775 2.146915 2.142718 0.000000 5 C 2.484425 3.335232 2.694854 1.316634 0.000000 6 H 2.732643 3.714592 2.554511 2.091325 1.071787 7 H 3.470591 4.227001 3.755304 2.094342 1.073870 8 H 2.207876 2.429285 3.041787 1.075916 2.074145 9 H 4.164689 5.173651 4.380379 3.850784 3.298072 10 C 3.257968 4.208919 3.646844 3.048671 2.828482 11 C 2.519422 3.447755 2.763089 2.936853 3.048639 12 H 3.371374 4.182527 4.012312 2.853021 2.794328 13 C 1.573350 2.179669 2.176661 2.519404 3.257922 14 H 3.080117 4.009505 2.951269 3.685388 3.631279 15 H 2.179751 2.484690 2.482328 3.447854 4.208979 16 H 2.176541 2.482211 3.056687 2.763015 3.646743 6 7 8 9 10 6 H 0.000000 7 H 1.820368 0.000000 8 H 3.040872 2.422056 0.000000 9 H 3.044476 3.588701 4.480391 0.000000 10 C 2.794328 3.298055 3.631299 1.073905 0.000000 11 C 2.852934 3.850732 3.685370 2.094379 1.316645 12 H 3.140367 3.044482 3.124257 1.820238 1.071638 13 C 3.371295 4.164627 3.080075 3.470641 2.484450 14 H 3.124125 4.480339 4.564219 2.422043 2.074135 15 H 4.182494 5.173703 4.009593 4.227131 3.335358 16 H 4.012189 4.380302 2.951219 3.755330 2.694846 11 12 13 14 15 11 C 0.000000 12 H 2.091249 0.000000 13 C 1.505778 2.732681 0.000000 14 H 1.075922 3.040756 2.207901 0.000000 15 H 2.146999 3.714747 1.084129 2.429328 0.000000 16 H 2.142617 2.554634 1.083558 3.041682 1.753602 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9899 H2-C1-C4=110.9431 H3-C1-C4=110.6215 C1-C4-C5=123.2058 C4-C5-H6=121.8995 C4-C5-H7=122.0251 H6-C5-H7=116.0754 C1-C4-H8=116.5792 C5-C4-H8=119.8687 C4-C5-H9=104.795 H6-C5-H9= 67.0455 H7-C5-H9= 96.8782 C4-C5-C10= 86.6176 H6-C5-C10= 77.2241 H7-C5-C10=106.4834 H9-C5-C10= 18.1939 C5-C10-C11= 86.6159 C5-C10-H12= 77.2254 C11-C10-H12=121.9034 C10-C11-C13=123.2069 C10-C11-H14=119.8662 C13-C11-H14=116.5807 C11-C13-H15=110.941 C11-C13-H16=110.6228 H15-C13-H16=107.9916 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757989 1.212569 0.210744 2 1 0 1.229447 2.107413 -0.179140 3 1 0 0.816099 1.247750 1.292329 4 6 0 1.433880 -0.025317 -0.316673 5 6 0 1.383190 -1.190448 0.294412 6 1 0 0.935052 -1.303803 1.261391 7 1 0 1.788323 -2.082345 -0.145571 8 1 0 1.880773 0.048900 -1.292569 9 1 0 -1.788545 -2.082208 0.145622 10 6 0 -1.383322 -1.190336 -0.294415 11 6 0 -1.433873 -0.025175 0.316649 12 1 0 -0.935279 -1.303820 -1.261259 13 6 0 -0.757845 1.212635 -0.210775 14 1 0 -1.880781 0.049073 1.292543 15 1 0 -1.229267 2.107628 0.179206 16 1 0 -0.815937 1.247837 -1.292201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6296841 3.5003112 2.2726718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9943123109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.679408331 A.U. after 8 cycles Convg = 0.8316D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280642 -0.000028077 -0.001949157 2 1 0.000230919 -0.000051731 -0.000080199 3 1 -0.000064105 -0.000015941 -0.000322759 4 6 0.000832595 0.002249324 0.001792921 5 6 0.003179416 0.009204495 0.005059449 6 1 0.000031219 0.000874740 0.000309315 7 1 0.000461276 0.001235778 0.000820104 8 1 0.000155737 0.000132737 0.000350664 9 1 -0.000320745 -0.001459523 -0.000420335 10 6 -0.002633625 -0.009967276 -0.003884941 11 6 -0.000438889 -0.002874884 -0.000719833 12 1 -0.000209016 -0.000680137 -0.000505935 13 6 -0.001041222 0.001396141 -0.000552700 14 1 0.000007679 -0.000390804 0.000107269 15 1 -0.000265609 0.000100623 0.000092500 16 1 -0.000206273 0.000274534 -0.000096364 ------------------------------------------------------------------- Cartesian Forces: Max 0.009967276 RMS 0.002389771 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000080( 1) 3 H 1 0.000039( 2) 2 -0.000473( 16) 4 C 1 -0.000547( 3) 3 -0.000598( 17) 2 0.000101( 30) 0 5 C 4 -0.001271( 4) 1 -0.007537( 18) 3 -0.000875( 31) 0 6 H 5 -0.000463( 5) 4 0.000700( 19) 1 -0.001249( 32) 0 7 H 5 0.000350( 6) 4 -0.000961( 20) 1 0.002473( 33) 0 8 H 4 0.000130( 7) 1 -0.000349( 21) 5 0.000626( 34) 0 9 H 5 0.001406( 8) 4 -0.003676( 22) 1 -0.001746( 35) 0 10 C 5 0.014156( 9) 4 0.003980( 23) 1 -0.001951( 36) 0 11 C 10 -0.001283( 10) 5 0.003035( 24) 4 0.008043( 37) 0 12 H 10 -0.000350( 11) 5 0.001580( 25) 4 0.000348( 38) 0 13 C 11 -0.000548( 12) 10 -0.007153( 26) 5 -0.001895( 39) 0 14 H 11 0.000124( 13) 10 0.000436( 27) 5 -0.000566( 40) 0 15 H 13 -0.000178( 14) 11 0.000339( 28) 10 -0.000332( 41) 0 16 H 13 0.000149( 15) 11 -0.000322( 29) 10 -0.000543( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014156369 RMS 0.003248396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 48 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38386 B2 0.01029 0.38761 B3 0.00442 0.00294 0.50993 B4 -0.00003 0.00293 0.05226 0.59013 B5 0.00120 0.00230 0.00057 0.00595 0.39881 B6 0.00065 -0.00223 -0.00012 0.00531 0.00292 B7 0.00046 -0.00113 0.00829 0.00613 -0.00005 B8 -0.00421 0.00312 -0.00166 -0.00288 0.00066 B9 0.01483 -0.00700 -0.03189 0.05781 -0.00802 B10 -0.00412 0.00369 -0.01443 -0.00316 0.00779 B11 -0.00059 0.00320 -0.00530 -0.00016 0.00044 B12 -0.00450 0.00148 -0.03845 -0.02100 0.00143 B13 -0.00059 -0.00128 0.00219 0.00125 0.00004 B14 0.00393 -0.00146 -0.00573 0.00354 0.00014 B15 -0.00739 0.00588 0.00227 -0.00272 0.00023 A1 0.00249 0.02111 -0.02259 -0.03185 -0.00004 A2 -0.01368 0.01631 0.01517 -0.01566 0.00444 A3 0.02274 -0.01262 0.07319 0.17687 -0.00700 A4 -0.00088 0.00209 0.00030 0.03187 0.00171 A5 0.00166 0.00003 0.01193 0.03292 -0.02050 A6 -0.00090 0.00424 0.04093 -0.03809 -0.00465 A7 -0.02023 0.02333 -0.03006 -0.07303 0.00719 A8 0.06996 -0.04649 -0.03903 0.37287 -0.01022 A9 0.03419 -0.01146 -0.12604 0.14807 -0.01468 A10 0.00041 0.00005 0.00763 -0.00775 0.00154 A11 0.00547 -0.00135 -0.07543 0.00999 0.00441 A12 0.00103 -0.00093 -0.00082 0.00248 0.00082 A13 0.00195 -0.00238 0.01559 -0.00659 0.00108 A14 -0.00330 0.00274 0.00265 -0.00072 0.00049 D1 0.00714 0.00053 0.01242 -0.01391 0.00073 D2 -0.00854 0.00238 0.00031 -0.04650 -0.00463 D3 0.00000 0.00099 -0.00980 0.01734 0.01326 D4 0.00019 0.00102 0.00556 -0.00647 -0.00676 D5 0.00001 0.00020 -0.00319 0.01088 0.00080 D6 0.01452 -0.00512 0.00487 -0.01533 -0.02185 D7 0.00245 -0.00473 0.02432 0.11973 0.00255 D8 -0.00311 -0.00080 0.06973 -0.09068 -0.01102 D9 0.00050 0.00057 -0.00215 -0.00298 -0.00465 D10 0.02394 -0.01260 -0.03349 0.01389 -0.00789 D11 0.00058 -0.00147 0.00224 -0.00157 0.00031 D12 0.00265 -0.00263 0.02698 0.02510 0.00140 D13 0.00171 -0.00136 0.00707 -0.03729 -0.00182 B6 B7 B8 B9 B10 B6 0.39357 B7 0.00079 0.38786 B8 -0.00220 -0.00502 0.13867 B9 0.01191 0.00744 -0.04949 0.22556 B10 -0.00177 -0.00083 -0.00886 0.06670 0.59770 B11 0.00043 0.00047 0.00747 -0.00179 0.00412 B12 -0.00255 0.00059 -0.00152 -0.03343 0.04577 B13 -0.00052 -0.00141 -0.00568 0.00900 0.00704 B14 0.00058 0.00060 0.00052 0.00105 0.00676 B15 0.00012 0.00004 0.00042 0.00735 -0.00498 A1 -0.00287 0.00134 -0.00476 -0.00537 -0.01079 A2 -0.00362 0.00729 -0.00400 -0.00522 -0.00414 A3 0.01547 -0.01890 0.01429 0.07838 0.01365 A4 -0.01895 0.00466 -0.00375 -0.00870 -0.01013 A5 0.00325 -0.00174 -0.00357 -0.00745 -0.00901 A6 0.00136 0.00125 0.00049 -0.00269 -0.00029 A7 -0.01194 -0.00318 0.91116 -0.17671 -0.05707 A8 0.04123 0.01286 -0.81672 0.64816 0.20787 A9 0.03337 0.00466 0.09762 0.49993 0.26376 A10 -0.00064 0.00100 0.00107 0.04093 -0.03002 A11 0.00495 0.00182 0.01138 0.08511 0.21505 A12 -0.00006 0.00061 -0.00163 0.00247 0.04246 A13 -0.00093 0.00070 -0.00325 -0.00684 -0.01103 A14 -0.00096 -0.00130 -0.00370 -0.00576 -0.00275 D1 0.00246 0.00038 -0.00060 -0.00688 0.02640 D2 -0.00044 -0.00169 -0.00182 0.01189 -0.01294 D3 0.01018 0.00081 0.00735 -0.04322 0.00832 D4 -0.00939 -0.00154 -0.00441 0.02594 0.00185 D5 -0.00031 0.00597 0.00041 -0.00063 0.00028 D6 0.01624 0.00725 -0.03531 0.01757 0.04523 D7 0.00090 -0.00288 0.07969 0.20994 -0.04345 D8 0.00040 0.00018 0.00175 -0.01763 -0.09437 D9 0.00183 -0.00079 -0.00220 -0.00213 0.03240 D10 0.01504 0.00440 0.05977 0.19502 0.11227 D11 -0.00054 0.00056 0.00727 -0.00834 0.00004 D12 0.00135 0.00146 -0.00168 -0.00530 -0.01472 D13 -0.00195 -0.00010 -0.00064 0.01734 -0.03185 B11 B12 B13 B14 B15 B11 0.39721 B12 -0.00301 0.51701 B13 0.00039 0.00717 0.38672 B14 -0.00141 0.00109 0.00217 0.39063 B15 0.00219 0.00326 -0.00095 0.00832 0.38214 A1 -0.00105 0.02170 -0.00074 -0.00055 0.00064 A2 -0.00156 0.00701 -0.00027 -0.00201 0.00563 A3 -0.00168 -0.08424 0.00503 0.00328 0.01070 A4 0.00141 0.00414 -0.00143 -0.00046 0.00051 A5 -0.00075 0.00477 0.00015 -0.00079 0.00084 A6 0.00014 -0.00025 -0.00015 -0.00070 0.00137 A7 0.03242 -0.02326 0.00741 0.01668 -0.04314 A8 -0.01396 -0.13211 -0.00029 -0.00042 0.08098 A9 0.02707 -0.08784 0.00122 0.02528 0.02118 A10 -0.01372 0.00855 -0.00205 0.00114 -0.00295 A11 -0.00145 0.02893 -0.02136 0.01795 -0.00905 A12 0.00363 -0.04044 0.00205 0.00100 -0.00369 A13 -0.00214 0.04508 -0.00135 0.00056 -0.01428 A14 0.00284 0.04451 0.00409 -0.01701 -0.00106 D1 -0.00276 0.02526 0.00156 0.00045 -0.00141 D2 0.00045 0.03695 -0.00070 0.00092 -0.00553 D3 0.00019 -0.00729 -0.00099 -0.00074 0.00057 D4 0.00239 0.00291 -0.00125 0.00108 -0.00001 D5 0.00206 -0.00156 -0.00044 0.00008 0.00118 D6 -0.04353 0.02023 0.00357 -0.00161 0.01550 D7 0.05691 -0.05689 0.00065 0.01026 -0.00441 D8 -0.01822 0.08464 -0.00792 -0.00388 0.00096 D9 0.00118 -0.00396 0.00332 0.00007 0.00165 D10 0.01660 0.02395 0.00789 0.00665 0.02034 D11 -0.00200 -0.00840 -0.00542 0.00035 -0.00125 D12 -0.00517 -0.00632 0.00257 0.00691 0.01232 D13 0.00039 0.00682 -0.00265 -0.01301 -0.00794 A1 A2 A3 A4 A5 A1 0.26021 A2 0.11670 0.28458 A3 -0.07179 -0.02350 0.79215 A4 0.00025 0.00072 -0.03638 0.26603 A5 -0.00407 -0.00442 0.02244 0.09238 0.26337 A6 0.00480 0.02327 0.13780 -0.02194 0.00619 A7 -0.01182 -0.02050 0.03757 0.00316 -0.00459 A8 -0.09418 -0.02903 0.72782 -0.03000 -0.02565 A9 -0.08027 -0.05766 0.50551 -0.03771 -0.04982 A10 -0.00434 -0.00383 0.01170 -0.00508 0.00152 A11 -0.01571 0.00709 0.13298 -0.01590 -0.01545 A12 -0.00009 0.00107 0.00523 -0.00163 -0.00006 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00066 A14 -0.00003 0.00050 0.00711 -0.00060 -0.00047 D1 -0.02743 -0.05800 -0.07497 -0.00543 -0.00136 D2 0.03893 -0.03081 -0.14037 0.00050 0.00098 D3 0.00395 0.00349 -0.01294 -0.01257 -0.05075 D4 -0.00598 -0.00218 0.00478 0.04878 0.01821 D5 0.00469 -0.01075 -0.02974 -0.00470 0.00409 D6 0.00050 -0.00097 -0.00848 0.00110 0.00655 D7 -0.03724 -0.06052 0.22663 -0.03653 -0.00280 D8 0.02320 -0.04060 -0.31151 0.01142 0.00648 D9 -0.00112 -0.00135 0.00611 0.00009 0.00079 D10 -0.03015 -0.04532 0.05695 -0.02098 -0.02171 D11 0.00040 0.00116 -0.00019 0.00117 0.00030 D12 -0.00470 0.00006 0.00604 -0.00340 -0.00233 D13 0.00645 -0.00281 -0.06449 0.00590 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00101 9.64453 A8 -0.00495 -9.11872 11.75334 A9 -0.00953 0.43147 2.23210 3.20917 A10 -0.00117 -0.04272 0.08775 0.08511 0.19621 A11 -0.00492 0.09435 0.39994 0.75861 0.01287 A12 0.00025 -0.00875 0.01424 -0.00160 -0.00555 A13 0.00081 0.00455 -0.06616 -0.09468 -0.00152 A14 -0.00059 -0.02406 -0.01698 -0.03343 -0.00229 D1 -0.00081 -0.01989 -0.09149 -0.01465 0.00100 D2 0.00132 0.00293 -0.14857 -0.02438 -0.00281 D3 -0.00888 0.01889 0.00565 -0.03090 -0.00765 D4 -0.00456 -0.01202 -0.00703 0.04145 -0.00642 D5 -0.02723 0.00429 -0.00044 0.00462 0.00057 D6 -0.00092 -0.19342 0.19471 -0.09614 0.06591 D7 -0.00158 0.50127 0.78207 1.31378 -0.03026 D8 0.00475 0.22988 -0.51652 -0.29356 0.04137 D9 0.00005 -0.11902 0.17308 0.00716 -0.00474 D10 -0.00229 0.30034 0.92776 1.32553 0.00847 D11 -0.00020 -0.02862 0.01965 -0.01372 -0.02672 D12 0.00053 -0.03127 0.01016 -0.10974 0.00161 D13 0.00138 0.04013 -0.02090 -0.01611 0.00075 A11 A12 A13 A14 D1 A11 0.79261 A12 0.14358 0.29837 A13 -0.01226 0.00570 0.26256 A14 -0.01440 -0.02226 0.09019 0.26321 D1 0.00393 0.00011 -0.00154 0.00066 0.15946 D2 -0.06482 -0.00259 0.00341 -0.00213 0.10329 D3 -0.00708 -0.00137 0.00215 0.00274 -0.00089 D4 0.01030 0.00028 -0.00262 -0.00224 0.00212 D5 -0.00018 0.00037 -0.00014 -0.00072 0.01731 D6 0.04272 -0.00716 0.01222 0.00176 -0.00110 D7 0.00694 0.00649 -0.03344 -0.03976 -0.00969 D8 -0.28640 -0.03120 0.03231 -0.04185 0.04333 D9 0.00511 0.01802 0.00025 0.00056 -0.00027 D10 0.18614 -0.02995 -0.01920 -0.05453 0.00682 D11 0.02861 0.02708 -0.00392 0.00451 -0.00075 D12 -0.08474 0.00560 -0.02193 -0.05112 0.00266 D13 -0.04478 0.00696 0.05553 0.01381 -0.00548 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00175 0.15171 D4 -0.00388 -0.03153 0.13666 D5 0.03665 -0.01992 -0.01529 0.09904 D6 0.00148 0.00040 -0.00366 0.00026 0.90023 D7 0.12218 -0.10400 -0.04640 -0.00218 -0.90422 D8 0.19673 -0.00456 0.00016 -0.00359 0.25823 D9 -0.00082 0.00058 -0.00427 -0.00094 0.22745 D10 0.04975 -0.01396 0.01538 0.00013 0.00806 D11 0.00055 -0.00003 -0.00030 -0.00173 0.00273 D12 -0.00309 0.00027 0.00185 0.00020 -0.00662 D13 0.02159 0.00132 -0.00456 -0.00103 0.00576 D7 D8 D9 D10 D11 D7 2.06443 D8 0.05788 0.97481 D9 -0.20366 -0.13882 0.26580 D10 0.74891 0.31017 0.02610 1.10715 D11 -0.00380 0.00123 0.00321 -0.06297 0.09907 D12 0.00710 0.03961 -0.00348 0.00079 -0.01599 D13 0.05490 0.15494 0.00243 0.16145 -0.01854 D12 D13 D12 0.14490 D13 -0.04532 0.17479 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.55901 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 98 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04844 -0.00001 -0.00005 0.00004 -0.00001 2.04843 B2 2.04793 0.00000 0.00002 -0.00003 -0.00001 2.04792 B3 2.84550 -0.00001 0.00000 -0.00002 -0.00002 2.84548 B4 2.48808 0.00004 0.00000 0.00008 0.00009 2.48816 B5 2.02538 0.00001 0.00009 -0.00007 0.00002 2.02541 B6 2.02932 -0.00004 -0.00007 0.00001 -0.00006 2.02926 B7 2.03319 0.00000 -0.00002 0.00003 0.00001 2.03320 B8 6.23245 0.00009 0.00001 0.00019 0.00019 6.23264 B9 5.34506 -0.00002 -0.00001 -0.00007 -0.00008 5.34498 B10 2.48810 0.00003 0.00000 0.00010 0.00011 2.48820 B11 2.02510 -0.00002 0.00000 -0.00005 -0.00005 2.02506 B12 2.84551 -0.00001 0.00000 -0.00002 -0.00002 2.84549 B13 2.03320 0.00001 -0.00001 0.00003 0.00002 2.03322 B14 2.04871 0.00000 0.00002 -0.00001 0.00001 2.04871 B15 2.04763 -0.00002 -0.00006 0.00003 -0.00003 2.04760 A1 1.88478 0.00001 0.00000 0.00001 0.00001 1.88479 A2 1.93071 0.00000 0.00000 -0.00001 -0.00001 1.93070 A3 2.15035 0.00000 0.00000 -0.00002 -0.00001 2.15033 A4 2.12755 -0.00001 -0.00001 -0.00003 -0.00004 2.12751 A5 2.12974 -0.00001 0.00000 -0.00003 -0.00002 2.12972 A6 2.03469 0.00001 0.00000 0.00002 0.00002 2.03471 A7 1.82902 0.00010 0.00000 0.00005 0.00005 1.82907 A8 1.51176 -0.00006 0.00000 0.00002 0.00002 1.51178 A9 1.51173 -0.00001 0.00000 0.00002 0.00002 1.51175 A10 1.34784 0.00002 0.00000 0.00008 0.00008 1.34792 A11 2.15037 -0.00002 0.00000 -0.00003 -0.00004 2.15033 A12 2.09206 0.00000 0.00000 0.00000 0.00000 2.09206 A13 1.93629 0.00000 0.00000 -0.00001 -0.00001 1.93627 A14 1.93073 0.00001 0.00000 0.00002 0.00002 1.93075 D1 2.12203 -0.00002 0.00000 -0.00010 -0.00010 2.12193 D2 0.64601 0.00001 0.00000 0.00009 0.00010 0.64610 D3 -0.10887 -0.00003 0.00000 -0.00017 -0.00018 -0.10905 D4 3.03332 0.00001 0.00000 0.00001 0.00001 3.03333 D5 3.02327 -0.00001 0.00000 -0.00010 -0.00010 3.02317 D6 1.14596 -0.00006 -0.00001 -0.00012 -0.00013 1.14583 D7 1.15963 0.00001 0.00000 -0.00005 -0.00005 1.15957 D8 -0.96221 -0.00001 0.00000 0.00001 0.00001 -0.96220 D9 1.19846 -0.00001 0.00000 0.00000 0.00000 1.19846 D10 1.15961 -0.00002 0.00000 -0.00004 -0.00004 1.15957 D11 -1.85996 0.00001 0.00000 0.00004 0.00004 -1.85992 D12 -3.54579 0.00000 0.00000 0.00000 0.00001 -3.54579 D13 0.64602 0.00001 0.00000 0.00008 0.00008 0.64610 Item Value Threshold Pt 48 Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in energy=-2.584979D-08 Optimization completed. -- Optimized point # 48 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.084 -DE/DX = -0.0001 ! ! B2 1.0837 -DE/DX = 0.0 ! ! B3 1.5058 -DE/DX = -0.0005 ! ! B4 1.3167 -DE/DX = -0.0013 ! ! B5 1.0718 -DE/DX = -0.0005 ! ! B6 1.0738 -DE/DX = 0.0004 ! ! B7 1.0759 -DE/DX = 0.0001 ! ! B8 3.2982 -DE/DX = 0.0014 ! ! B9 2.8284 -DE/DX = 0.0142 ! ! B10 1.3167 -DE/DX = -0.0013 ! ! B11 1.0716 -DE/DX = -0.0004 ! ! B12 1.5058 -DE/DX = -0.0005 ! ! B13 1.0759 -DE/DX = 0.0001 ! ! B14 1.0841 -DE/DX = -0.0002 ! ! B15 1.0835 -DE/DX = 0.0001 ! ! A1 107.9904 -DE/DX = -0.0005 ! ! A2 110.6211 -DE/DX = -0.0006 ! ! A3 123.205 -DE/DX = -0.0075 ! ! A4 121.8973 -DE/DX = 0.0007 ! ! A5 122.0238 -DE/DX = -0.001 ! ! A6 116.5806 -DE/DX = -0.0003 ! ! A7 104.798 -DE/DX = -0.0037 ! ! A8 86.6185 -DE/DX = 0.004 ! ! A9 86.6169 -DE/DX = 0.003 ! ! A10 77.23 -DE/DX = 0.0016 ! ! A11 123.2048 -DE/DX = -0.0072 ! ! A12 119.866 -DE/DX = 0.0004 ! ! A13 110.9404 -DE/DX = 0.0003 ! ! A14 110.6239 -DE/DX = -0.0003 ! ! D1 121.5773 -DE/DX = 0.0001 ! ! D2 37.0189 -DE/DX = -0.0009 ! ! D3 -6.2479 -DE/DX = -0.0012 ! ! D4 173.7969 -DE/DX = 0.0025 ! ! D5 173.2151 -DE/DX = 0.0006 ! ! D6 65.6513 -DE/DX = -0.0017 ! ! D7 66.4386 -DE/DX = -0.002 ! ! D8 -55.1298 -DE/DX = 0.008 ! ! D9 68.6665 -DE/DX = 0.0003 ! ! D10 66.4386 -DE/DX = -0.0019 ! ! D11 -106.5656 -DE/DX = -0.0006 ! ! D12 -203.1586 -DE/DX = -0.0003 ! ! D13 37.0187 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.84510 NET REACTION COORDINATE UP TO THIS POINT = 4.79546 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084783( 1) 3 3 H 1 1.083373( 2) 2 107.976( 16) 4 4 C 1 1.505923( 3) 3 110.597( 17) 2 121.486( 30) 0 5 5 C 4 1.316709( 4) 1 123.245( 18) 3 36.754( 31) 0 6 6 H 5 1.070476( 5) 4 121.895( 19) 1 -5.971( 32) 0 7 7 H 5 1.074644( 6) 4 122.008( 20) 1 174.038( 33) 0 8 8 H 4 1.076209( 7) 1 116.567( 21) 5 173.456( 34) 0 9 9 H 5 3.320644( 8) 4 104.388( 22) 1 65.623( 35) 0 10 10 C 5 2.846092( 9) 4 86.359( 23) 1 66.441( 36) 0 11 11 C 10 1.316688( 10) 5 86.357( 24) 4 -55.078( 37) 0 12 12 H 10 1.071445( 11) 5 77.144( 25) 4 68.811( 38) 0 13 13 C 11 1.505935( 12) 10 123.253( 26) 5 66.440( 39) 0 14 14 H 11 1.076165( 13) 10 119.864( 27) 5 -106.811( 40) 0 15 15 H 13 1.083889( 14) 11 110.898( 28) 10 -203.501( 41) 0 16 16 H 13 1.084379( 15) 11 110.595( 29) 10 36.751( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084783 3 1 0 1.030488 0.000000 -0.334352 4 6 0 -0.731141 1.202109 -0.536817 5 6 0 -0.519480 1.698862 -1.737716 6 1 0 0.258540 1.329555 -2.373497 7 1 0 -1.116755 2.498085 -2.136921 8 1 0 -1.530851 1.589751 0.070162 9 1 0 -1.555563 -0.680582 -3.809300 10 6 0 -1.617659 -0.729066 -2.737420 11 6 0 -0.705037 -1.342105 -2.012871 12 1 0 -2.465859 -0.249371 -2.291949 13 6 0 -0.692450 -1.317375 -0.507191 14 1 0 0.140567 -1.802457 -2.493663 15 1 0 -0.153789 -2.170421 -0.110994 16 1 0 -1.703572 -1.349509 -0.116707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084783 0.000000 3 H 1.083373 1.753811 0.000000 4 C 1.505923 2.146909 2.142287 0.000000 5 C 2.485085 3.335040 2.694060 1.316709 0.000000 6 H 2.732773 3.714063 2.553768 2.090240 1.070476 7 H 3.471887 4.226931 3.755041 2.094895 1.074644 8 H 2.208107 2.429047 3.041611 1.076209 2.074416 9 H 4.170580 5.180253 4.384759 3.864368 3.320644 10 C 3.262181 4.213976 3.649514 3.059085 2.846092 11 C 2.519915 3.448736 2.762375 2.941503 3.059023 12 H 3.375749 4.188672 4.014824 2.862958 2.809124 13 C 1.572326 2.179300 2.175745 2.519955 3.262176 14 H 3.080092 4.009226 2.950158 3.690059 3.642300 15 H 2.178691 2.482793 2.482564 3.447987 4.213229 16 H 2.176454 2.483326 3.056735 2.762764 3.649974 6 7 8 9 10 6 H 0.000000 7 H 1.820128 0.000000 8 H 3.039916 2.422346 0.000000 9 H 3.064824 3.618470 4.495025 0.000000 10 C 2.809000 3.320543 3.642384 1.074772 0.000000 11 C 2.862918 3.864189 3.690091 2.094795 1.316688 12 H 3.149922 3.064740 3.136269 1.821245 1.071445 13 C 3.375458 4.170586 3.080200 3.471943 2.485163 14 H 3.136536 4.494750 4.568798 2.422057 2.074354 15 H 4.187931 5.179442 4.008492 4.226353 3.334446 16 H 4.015018 4.385156 2.950254 3.755611 2.694525 11 12 13 14 15 11 C 0.000000 12 H 2.091039 0.000000 13 C 1.505935 2.733308 0.000000 14 H 1.076165 3.040759 2.208007 0.000000 15 H 2.146419 3.713847 1.083889 2.428818 0.000000 16 H 2.143027 2.554029 1.084379 3.042356 1.753783 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9762 H2-C1-C4=110.8836 H3-C1-C4=110.5972 C1-C4-C5=123.2455 C4-C5-H6=121.8949 C4-C5-H7=122.008 H6-C5-H7=116.097 C1-C4-H8=116.5673 C5-C4-H8=119.8647 C4-C5-H9=104.3881 H6-C5-H9= 66.9859 H7-C5-H9= 97.3399 C4-C5-C10= 86.359 H6-C5-C10= 77.145 H7-C5-C10=106.8282 H9-C5-C10= 18.0472 C5-C10-C11= 86.3565 C5-C10-H12= 77.1435 C11-C10-H12=121.8949 C10-C11-C13=123.2529 C10-C11-H14=119.864 C13-C11-H14=116.5608 C11-C13-H15=110.8977 C11-C13-H16=110.5949 H15-C13-H16=107.9656 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757483 1.211248 -0.210913 2 1 0 -1.229035 2.107511 0.177812 3 1 0 -0.815650 1.244937 -1.292198 4 6 0 -1.435980 -0.024806 0.317875 5 6 0 -1.392228 -1.189974 -0.293837 6 1 0 -0.945012 -1.305343 -1.259553 7 1 0 -1.802984 -2.080154 0.146299 8 1 0 -1.882503 0.051509 1.294102 9 1 0 1.803610 -2.079710 -0.146636 10 6 0 1.392531 -1.189689 0.293830 11 6 0 1.435991 -0.024548 -0.317911 12 1 0 0.944908 -1.305248 1.260409 13 6 0 0.757262 1.211469 0.210697 14 1 0 1.882485 0.051832 -1.294098 15 1 0 1.228191 2.107174 -0.177574 16 1 0 0.815438 1.245290 1.292986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6346779 3.4786485 2.2649912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8177386901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.679935788 A.U. after 12 cycles Convg = 0.9782D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121776 0.000066120 -0.001295532 2 1 0.000252183 -0.000062674 -0.000600025 3 1 0.000184190 -0.000017545 -0.000388116 4 6 0.000654139 0.002369168 0.001703044 5 6 0.001941500 0.009537009 0.005451849 6 1 0.000773873 0.000491925 -0.000331754 7 1 0.000736482 0.000738155 0.001006967 8 1 0.000305230 0.000037866 0.000225362 9 1 -0.000373840 -0.001379847 0.000251929 10 6 -0.002128913 -0.009742857 -0.004363147 11 6 -0.000399188 -0.002820137 -0.000835363 12 1 -0.000360012 -0.000565976 -0.000453361 13 6 -0.001718714 0.001403602 -0.000412512 14 1 -0.000122426 -0.000300520 0.000179298 15 1 -0.000171591 -0.000053314 0.000162045 16 1 0.000305310 0.000299024 -0.000300683 ------------------------------------------------------------------- Cartesian Forces: Max 0.009742857 RMS 0.002391497 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000600( 1) 3 H 1 0.000295( 2) 2 -0.000517( 16) 4 C 1 -0.000532( 3) 3 -0.000607( 17) 2 0.000122( 30) 0 5 C 4 -0.001471( 4) 1 -0.007539( 18) 3 -0.000878( 31) 0 6 H 5 0.000590( 5) 4 0.000717( 19) 1 -0.001187( 32) 0 7 H 5 -0.000234( 6) 4 -0.000951( 20) 1 0.002328( 33) 0 8 H 4 -0.000086( 7) 1 -0.000363( 21) 5 0.000592( 34) 0 9 H 5 0.000948( 8) 4 -0.006777( 22) 1 -0.001243( 35) 0 10 C 5 0.013938( 9) 4 0.007504( 23) 1 -0.002022( 36) 0 11 C 10 -0.001439( 10) 5 0.003334( 24) 4 0.008276( 37) 0 12 H 10 -0.000157( 11) 5 0.001549( 25) 4 0.000420( 38) 0 13 C 11 -0.000537( 12) 10 -0.007135( 26) 5 -0.001595( 39) 0 14 H 11 -0.000048( 13) 10 0.000416( 27) 5 -0.000539( 40) 0 15 H 13 0.000016( 14) 11 0.000338( 28) 10 -0.000337( 41) 0 16 H 13 -0.000402( 15) 11 -0.000332( 29) 10 -0.000560( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013938440 RMS 0.003493669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 49 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38386 B2 0.01029 0.38761 B3 0.00442 0.00294 0.50993 B4 -0.00003 0.00293 0.05226 0.59013 B5 0.00120 0.00230 0.00057 0.00595 0.39881 B6 0.00065 -0.00223 -0.00012 0.00531 0.00292 B7 0.00046 -0.00113 0.00829 0.00613 -0.00005 B8 -0.00421 0.00312 -0.00166 -0.00288 0.00066 B9 0.01483 -0.00700 -0.03189 0.05781 -0.00802 B10 -0.00412 0.00369 -0.01443 -0.00316 0.00779 B11 -0.00059 0.00320 -0.00530 -0.00016 0.00044 B12 -0.00450 0.00148 -0.03845 -0.02100 0.00143 B13 -0.00059 -0.00128 0.00219 0.00125 0.00004 B14 0.00393 -0.00146 -0.00573 0.00354 0.00014 B15 -0.00739 0.00588 0.00227 -0.00272 0.00023 A1 0.00249 0.02111 -0.02259 -0.03185 -0.00004 A2 -0.01368 0.01631 0.01517 -0.01566 0.00444 A3 0.02274 -0.01262 0.07319 0.17687 -0.00700 A4 -0.00088 0.00209 0.00030 0.03187 0.00171 A5 0.00166 0.00003 0.01193 0.03292 -0.02050 A6 -0.00090 0.00424 0.04093 -0.03809 -0.00465 A7 -0.02023 0.02333 -0.03006 -0.07303 0.00719 A8 0.06996 -0.04649 -0.03903 0.37287 -0.01022 A9 0.03419 -0.01146 -0.12604 0.14807 -0.01468 A10 0.00041 0.00005 0.00763 -0.00775 0.00154 A11 0.00547 -0.00135 -0.07543 0.00999 0.00441 A12 0.00103 -0.00093 -0.00082 0.00248 0.00082 A13 0.00195 -0.00238 0.01559 -0.00659 0.00108 A14 -0.00330 0.00274 0.00265 -0.00072 0.00049 D1 0.00714 0.00053 0.01242 -0.01391 0.00073 D2 -0.00854 0.00238 0.00031 -0.04650 -0.00463 D3 0.00000 0.00099 -0.00980 0.01734 0.01326 D4 0.00019 0.00102 0.00556 -0.00647 -0.00676 D5 0.00001 0.00020 -0.00319 0.01088 0.00080 D6 0.01452 -0.00512 0.00487 -0.01533 -0.02185 D7 0.00245 -0.00473 0.02432 0.11973 0.00255 D8 -0.00311 -0.00080 0.06973 -0.09068 -0.01102 D9 0.00050 0.00057 -0.00215 -0.00298 -0.00465 D10 0.02394 -0.01260 -0.03349 0.01389 -0.00789 D11 0.00058 -0.00147 0.00224 -0.00157 0.00031 D12 0.00265 -0.00263 0.02698 0.02510 0.00140 D13 0.00171 -0.00136 0.00707 -0.03729 -0.00182 B6 B7 B8 B9 B10 B6 0.39357 B7 0.00079 0.38786 B8 -0.00220 -0.00502 0.13867 B9 0.01191 0.00744 -0.04949 0.22556 B10 -0.00177 -0.00083 -0.00886 0.06670 0.59770 B11 0.00043 0.00047 0.00747 -0.00179 0.00412 B12 -0.00255 0.00059 -0.00152 -0.03343 0.04577 B13 -0.00052 -0.00141 -0.00568 0.00900 0.00704 B14 0.00058 0.00060 0.00052 0.00105 0.00676 B15 0.00012 0.00004 0.00042 0.00735 -0.00498 A1 -0.00287 0.00134 -0.00476 -0.00537 -0.01079 A2 -0.00362 0.00729 -0.00400 -0.00522 -0.00414 A3 0.01547 -0.01890 0.01429 0.07838 0.01365 A4 -0.01895 0.00466 -0.00375 -0.00870 -0.01013 A5 0.00325 -0.00174 -0.00357 -0.00745 -0.00901 A6 0.00136 0.00125 0.00049 -0.00269 -0.00029 A7 -0.01194 -0.00318 0.91116 -0.17671 -0.05707 A8 0.04123 0.01286 -0.81672 0.64816 0.20787 A9 0.03337 0.00466 0.09762 0.49993 0.26376 A10 -0.00064 0.00100 0.00107 0.04093 -0.03002 A11 0.00495 0.00182 0.01138 0.08511 0.21505 A12 -0.00006 0.00061 -0.00163 0.00247 0.04246 A13 -0.00093 0.00070 -0.00325 -0.00684 -0.01103 A14 -0.00096 -0.00130 -0.00370 -0.00576 -0.00275 D1 0.00246 0.00038 -0.00060 -0.00688 0.02640 D2 -0.00044 -0.00169 -0.00182 0.01189 -0.01294 D3 0.01018 0.00081 0.00735 -0.04322 0.00832 D4 -0.00939 -0.00154 -0.00441 0.02594 0.00185 D5 -0.00031 0.00597 0.00041 -0.00063 0.00028 D6 0.01624 0.00725 -0.03531 0.01757 0.04523 D7 0.00090 -0.00288 0.07969 0.20994 -0.04345 D8 0.00040 0.00018 0.00175 -0.01763 -0.09437 D9 0.00183 -0.00079 -0.00220 -0.00213 0.03240 D10 0.01504 0.00440 0.05977 0.19502 0.11227 D11 -0.00054 0.00056 0.00727 -0.00834 0.00004 D12 0.00135 0.00146 -0.00168 -0.00530 -0.01472 D13 -0.00195 -0.00010 -0.00064 0.01734 -0.03185 B11 B12 B13 B14 B15 B11 0.39721 B12 -0.00301 0.51701 B13 0.00039 0.00717 0.38672 B14 -0.00141 0.00109 0.00217 0.39063 B15 0.00219 0.00326 -0.00095 0.00832 0.38214 A1 -0.00105 0.02170 -0.00074 -0.00055 0.00064 A2 -0.00156 0.00701 -0.00027 -0.00201 0.00563 A3 -0.00168 -0.08424 0.00503 0.00328 0.01070 A4 0.00141 0.00414 -0.00143 -0.00046 0.00051 A5 -0.00075 0.00477 0.00015 -0.00079 0.00084 A6 0.00014 -0.00025 -0.00015 -0.00070 0.00137 A7 0.03242 -0.02326 0.00741 0.01668 -0.04314 A8 -0.01396 -0.13211 -0.00029 -0.00042 0.08098 A9 0.02707 -0.08784 0.00122 0.02528 0.02118 A10 -0.01372 0.00855 -0.00205 0.00114 -0.00295 A11 -0.00145 0.02893 -0.02136 0.01795 -0.00905 A12 0.00363 -0.04044 0.00205 0.00100 -0.00369 A13 -0.00214 0.04508 -0.00135 0.00056 -0.01428 A14 0.00284 0.04451 0.00409 -0.01701 -0.00106 D1 -0.00276 0.02526 0.00156 0.00045 -0.00141 D2 0.00045 0.03695 -0.00070 0.00092 -0.00553 D3 0.00019 -0.00729 -0.00099 -0.00074 0.00057 D4 0.00239 0.00291 -0.00125 0.00108 -0.00001 D5 0.00206 -0.00156 -0.00044 0.00008 0.00118 D6 -0.04353 0.02023 0.00357 -0.00161 0.01550 D7 0.05691 -0.05689 0.00065 0.01026 -0.00441 D8 -0.01822 0.08464 -0.00792 -0.00388 0.00096 D9 0.00118 -0.00396 0.00332 0.00007 0.00165 D10 0.01660 0.02395 0.00789 0.00665 0.02034 D11 -0.00200 -0.00840 -0.00542 0.00035 -0.00125 D12 -0.00517 -0.00632 0.00257 0.00691 0.01232 D13 0.00039 0.00682 -0.00265 -0.01301 -0.00794 A1 A2 A3 A4 A5 A1 0.26021 A2 0.11670 0.28458 A3 -0.07179 -0.02350 0.79215 A4 0.00025 0.00072 -0.03638 0.26603 A5 -0.00407 -0.00442 0.02244 0.09238 0.26337 A6 0.00480 0.02327 0.13780 -0.02194 0.00619 A7 -0.01182 -0.02050 0.03757 0.00316 -0.00459 A8 -0.09418 -0.02903 0.72782 -0.03000 -0.02565 A9 -0.08027 -0.05766 0.50551 -0.03771 -0.04982 A10 -0.00434 -0.00383 0.01170 -0.00508 0.00152 A11 -0.01571 0.00709 0.13298 -0.01590 -0.01545 A12 -0.00009 0.00107 0.00523 -0.00163 -0.00006 A13 -0.00137 -0.00276 -0.01777 0.00076 0.00066 A14 -0.00003 0.00050 0.00711 -0.00060 -0.00047 D1 -0.02743 -0.05800 -0.07497 -0.00543 -0.00136 D2 0.03893 -0.03081 -0.14037 0.00050 0.00098 D3 0.00395 0.00349 -0.01294 -0.01257 -0.05075 D4 -0.00598 -0.00218 0.00478 0.04878 0.01821 D5 0.00469 -0.01075 -0.02974 -0.00470 0.00409 D6 0.00050 -0.00097 -0.00848 0.00110 0.00655 D7 -0.03724 -0.06052 0.22663 -0.03653 -0.00280 D8 0.02320 -0.04060 -0.31151 0.01142 0.00648 D9 -0.00112 -0.00135 0.00611 0.00009 0.00079 D10 -0.03015 -0.04532 0.05695 -0.02098 -0.02171 D11 0.00040 0.00116 -0.00019 0.00117 0.00030 D12 -0.00470 0.00006 0.00604 -0.00340 -0.00233 D13 0.00645 -0.00281 -0.06449 0.00590 0.00482 A6 A7 A8 A9 A10 A6 0.29831 A7 -0.00101 9.64453 A8 -0.00495 -9.11872 11.75334 A9 -0.00953 0.43147 2.23210 3.20917 A10 -0.00117 -0.04272 0.08775 0.08511 0.19621 A11 -0.00492 0.09435 0.39994 0.75861 0.01287 A12 0.00025 -0.00875 0.01424 -0.00160 -0.00555 A13 0.00081 0.00455 -0.06616 -0.09468 -0.00152 A14 -0.00059 -0.02406 -0.01698 -0.03343 -0.00229 D1 -0.00081 -0.01989 -0.09149 -0.01465 0.00100 D2 0.00132 0.00293 -0.14857 -0.02438 -0.00281 D3 -0.00888 0.01889 0.00565 -0.03090 -0.00765 D4 -0.00456 -0.01202 -0.00703 0.04145 -0.00642 D5 -0.02723 0.00429 -0.00044 0.00462 0.00057 D6 -0.00092 -0.19342 0.19471 -0.09614 0.06591 D7 -0.00158 0.50127 0.78207 1.31378 -0.03026 D8 0.00475 0.22988 -0.51652 -0.29356 0.04137 D9 0.00005 -0.11902 0.17308 0.00716 -0.00474 D10 -0.00229 0.30034 0.92776 1.32553 0.00847 D11 -0.00020 -0.02862 0.01965 -0.01372 -0.02672 D12 0.00053 -0.03127 0.01016 -0.10974 0.00161 D13 0.00138 0.04013 -0.02090 -0.01611 0.00075 A11 A12 A13 A14 D1 A11 0.79261 A12 0.14358 0.29837 A13 -0.01226 0.00570 0.26256 A14 -0.01440 -0.02226 0.09019 0.26321 D1 0.00393 0.00011 -0.00154 0.00066 0.15946 D2 -0.06482 -0.00259 0.00341 -0.00213 0.10329 D3 -0.00708 -0.00137 0.00215 0.00274 -0.00089 D4 0.01030 0.00028 -0.00262 -0.00224 0.00212 D5 -0.00018 0.00037 -0.00014 -0.00072 0.01731 D6 0.04272 -0.00716 0.01222 0.00176 -0.00110 D7 0.00694 0.00649 -0.03344 -0.03976 -0.00969 D8 -0.28640 -0.03120 0.03231 -0.04185 0.04333 D9 0.00511 0.01802 0.00025 0.00056 -0.00027 D10 0.18614 -0.02995 -0.01920 -0.05453 0.00682 D11 0.02861 0.02708 -0.00392 0.00451 -0.00075 D12 -0.08474 0.00560 -0.02193 -0.05112 0.00266 D13 -0.04478 0.00696 0.05553 0.01381 -0.00548 D2 D3 D4 D5 D6 D2 0.23005 D3 -0.00175 0.15171 D4 -0.00388 -0.03153 0.13666 D5 0.03665 -0.01992 -0.01529 0.09904 D6 0.00148 0.00040 -0.00366 0.00026 0.90023 D7 0.12218 -0.10400 -0.04640 -0.00218 -0.90422 D8 0.19673 -0.00456 0.00016 -0.00359 0.25823 D9 -0.00082 0.00058 -0.00427 -0.00094 0.22745 D10 0.04975 -0.01396 0.01538 0.00013 0.00806 D11 0.00055 -0.00003 -0.00030 -0.00173 0.00273 D12 -0.00309 0.00027 0.00185 0.00020 -0.00662 D13 0.02159 0.00132 -0.00456 -0.00103 0.00576 D7 D8 D9 D10 D11 D7 2.06443 D8 0.05788 0.97481 D9 -0.20366 -0.13882 0.26580 D10 0.74891 0.31017 0.02610 1.10715 D11 -0.00380 0.00123 0.00321 -0.06297 0.09907 D12 0.00710 0.03961 -0.00348 0.00079 -0.01599 D13 0.05490 0.15494 0.00243 0.16145 -0.01854 D12 D13 D12 0.14490 D13 -0.04532 0.17479 ANGLE THETA= 138.34292 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 97 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04994 -0.00054 0.00000 -0.00117 -0.00117 2.04877 B2 2.04728 0.00027 0.00000 0.00057 0.00057 2.04784 B3 2.84578 0.00004 0.00000 0.00008 0.00008 2.84586 B4 2.48822 -0.00010 0.00000 -0.00020 -0.00020 2.48801 B5 2.02291 0.00109 0.00000 0.00214 0.00214 2.02505 B6 2.03078 -0.00060 0.00000 -0.00122 -0.00122 2.02957 B7 2.03374 -0.00022 0.00000 -0.00044 -0.00044 2.03330 B8 6.27511 -0.00035 0.00000 -0.00099 -0.00099 6.27412 B9 5.37833 0.00014 0.00000 0.00015 0.00015 5.37848 B10 2.48818 0.00000 0.00000 -0.00015 -0.00015 2.48803 B11 2.02474 0.00022 0.00000 0.00045 0.00045 2.02519 B12 2.84580 0.00004 0.00000 0.00007 0.00007 2.84587 B13 2.03366 -0.00017 0.00000 -0.00036 -0.00036 2.03330 B14 2.04825 0.00020 0.00000 0.00043 0.00043 2.04869 B15 2.04918 -0.00057 0.00000 -0.00123 -0.00123 2.04795 A1 1.88454 -0.00002 0.00000 -0.00002 -0.00002 1.88452 A2 1.93028 -0.00001 0.00000 -0.00002 -0.00002 1.93027 A3 2.15104 -0.00002 0.00000 0.00011 0.00011 2.15115 A4 2.12747 0.00000 0.00000 -0.00004 -0.00004 2.12743 A5 2.12944 0.00004 0.00000 0.00017 0.00017 2.12961 A6 2.03448 -0.00003 0.00000 -0.00011 -0.00011 2.03438 A7 1.82192 -0.00049 0.00000 -0.00017 -0.00017 1.82175 A8 1.50725 0.00022 0.00000 0.00001 0.00001 1.50726 A9 1.50721 -0.00001 0.00000 0.00002 0.00002 1.50723 A10 1.34641 -0.00001 0.00000 -0.00008 -0.00008 1.34633 A11 2.15117 0.00002 0.00000 0.00003 0.00003 2.15120 A12 2.09202 -0.00002 0.00000 -0.00002 -0.00002 2.09200 A13 1.93553 -0.00001 0.00000 -0.00003 -0.00003 1.93550 A14 1.93025 0.00002 0.00000 0.00003 0.00003 1.93027 D1 2.12034 0.00003 0.00000 0.00021 0.00021 2.12054 D2 0.64148 -0.00002 0.00000 -0.00016 -0.00016 0.64132 D3 -0.10421 0.00000 0.00000 0.00010 0.00010 -0.10411 D4 3.03753 -0.00002 0.00000 -0.00013 -0.00013 3.03740 D5 3.02738 -0.00001 0.00000 0.00003 0.00003 3.02741 D6 1.14534 0.00004 0.00000 0.00011 0.00011 1.14545 D7 1.15961 -0.00008 0.00000 -0.00001 -0.00001 1.15960 D8 -0.96129 0.00011 0.00000 0.00010 0.00010 -0.96119 D9 1.20097 0.00004 0.00000 0.00014 0.00014 1.20111 D10 1.15960 -0.00004 0.00000 -0.00001 -0.00001 1.15958 D11 -1.86420 -0.00002 0.00000 -0.00003 -0.00003 -1.86423 D12 -3.55176 0.00002 0.00000 0.00007 0.00007 -3.55169 D13 0.64143 -0.00002 0.00000 -0.00012 -0.00012 0.64131 Item Value Threshold Pt 49 Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in energy=-2.249725D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084165( 1) 3 3 H 1 1.083672( 2) 2 107.975( 16) 4 4 C 1 1.505965( 3) 3 110.596( 17) 2 121.498( 30) 0 5 5 C 4 1.316601( 4) 1 123.252( 18) 3 36.745( 31) 0 6 6 H 5 1.071609( 5) 4 121.893( 19) 1 -5.965( 32) 0 7 7 H 5 1.074000( 6) 4 122.018( 20) 1 174.030( 33) 0 8 8 H 4 1.075977( 7) 1 116.561( 21) 5 173.458( 34) 0 9 9 H 5 3.320123( 8) 4 104.379( 22) 1 65.629( 35) 0 10 10 C 5 2.846171( 9) 4 86.360( 23) 1 66.440( 36) 0 11 11 C 10 1.316606( 10) 5 86.358( 24) 4 -55.072( 37) 0 12 12 H 10 1.071683( 11) 5 77.139( 25) 4 68.818( 38) 0 13 13 C 11 1.505971( 12) 10 123.254( 26) 5 66.439( 39) 0 14 14 H 11 1.075975( 13) 10 119.863( 27) 5 -106.813( 40) 0 15 15 H 13 1.084118( 14) 11 110.896( 28) 10 -203.497( 41) 0 16 16 H 13 1.083727( 15) 11 110.596( 29) 10 36.744( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084165 3 1 0 1.030778 0.000000 -0.334427 4 6 0 -0.731207 1.201997 -0.537095 5 6 0 -0.519531 1.698677 -1.737903 6 1 0 0.259371 1.328972 -2.374279 7 1 0 -1.116507 2.497233 -2.137159 8 1 0 -1.530837 1.589484 0.069676 9 1 0 -1.555377 -0.680830 -3.808697 10 6 0 -1.617269 -0.729528 -2.737642 11 6 0 -0.704775 -1.342387 -2.012927 12 1 0 -2.465756 -0.249713 -2.292276 13 6 0 -0.692425 -1.317561 -0.507212 14 1 0 0.140793 -1.802619 -2.493472 15 1 0 -0.153565 -2.170682 -0.110822 16 1 0 -1.702991 -1.349624 -0.117093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084165 0.000000 3 H 1.083672 1.753541 0.000000 4 C 1.505965 2.146612 2.142537 0.000000 5 C 2.485100 3.334589 2.694199 1.316601 0.000000 6 H 2.733247 3.714065 2.553866 2.091079 1.071609 7 H 3.471341 4.226072 3.754577 2.094349 1.074000 8 H 2.207890 2.428808 3.041650 1.075977 2.074128 9 H 4.169999 5.179075 4.384322 3.863634 3.320123 10 C 3.262278 4.213547 3.649632 3.059134 2.846171 11 C 2.520037 3.448288 2.762519 2.941541 3.059089 12 H 3.375921 4.188396 4.015132 2.863002 2.809154 13 C 1.572477 2.178968 2.176064 2.520034 3.262237 14 H 3.080042 4.008584 2.950082 3.689920 3.642250 15 H 2.178928 2.482627 2.482847 3.448238 4.213463 16 H 2.176091 2.482878 3.056504 2.762523 3.649622 6 7 8 9 10 6 H 0.000000 7 H 1.820467 0.000000 8 H 3.040663 2.421941 0.000000 9 H 3.064337 3.617558 4.494074 0.000000 10 C 2.809133 3.320140 3.642297 1.073946 0.000000 11 C 2.862920 3.863630 3.689916 2.094270 1.316606 12 H 3.150442 3.064350 3.136166 1.820490 1.071683 13 C 3.375795 4.170039 3.080040 3.471298 2.485144 14 H 3.136101 4.494050 4.568417 2.421821 2.074108 15 H 4.188238 5.179067 4.008530 4.225993 3.334598 16 H 4.015050 4.384397 2.950064 3.754599 2.694280 11 12 13 14 15 11 C 0.000000 12 H 2.091178 0.000000 13 C 1.505971 2.733397 0.000000 14 H 1.075975 3.040739 2.207886 0.000000 15 H 2.146605 3.714175 1.084118 2.428814 0.000000 16 H 2.142586 2.554024 1.083727 3.041696 1.753539 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9752 H2-C1-C4=110.8943 H3-C1-C4=110.5962 C1-C4-C5=123.2516 C4-C5-H6=121.8929 C4-C5-H7=122.0177 H6-C5-H7=116.0894 C1-C4-H8=116.5612 C5-C4-H8=119.8649 C4-C5-H9=104.3785 H6-C5-H9= 66.9908 H7-C5-H9= 97.3312 C4-C5-C10= 86.3599 H6-C5-C10= 77.1387 H7-C5-C10=106.821 H9-C5-C10= 18.0366 C5-C10-C11= 86.3577 C5-C10-H12= 77.1392 C11-C10-H12=121.896 C10-C11-C13=123.2545 C10-C11-H14=119.8627 C13-C11-H14=116.5606 C11-C13-H15=110.8962 C11-C13-H16=110.5964 H15-C13-H16=107.9744 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757509 1.211331 -0.210833 2 1 0 -1.228670 2.107178 0.177600 3 1 0 -0.815637 1.245000 -1.292421 4 6 0 -1.435999 -0.024785 0.317939 5 6 0 -1.392380 -1.189876 -0.293696 6 1 0 -0.944695 -1.305402 -1.260431 7 1 0 -1.802751 -2.079603 0.146145 8 1 0 -1.882352 0.051577 1.293984 9 1 0 1.802974 -2.079360 -0.146220 10 6 0 1.392520 -1.189771 0.293687 11 6 0 1.435994 -0.024656 -0.317926 12 1 0 0.944824 -1.305440 1.260482 13 6 0 0.757382 1.211410 0.210821 14 1 0 1.882346 0.051742 -1.293966 15 1 0 1.228418 2.107275 -0.177589 16 1 0 0.815492 1.245107 1.292464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6348693 3.4785918 2.2650052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8226842573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.679938502 A.U. after 8 cycles Convg = 0.5041D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299757 0.000026033 -0.001809799 2 1 0.000240498 -0.000051526 -0.000173436 3 1 -0.000017186 -0.000015772 -0.000334284 4 6 0.000796351 0.002221981 0.001746948 5 6 0.002813892 0.008949961 0.004984781 6 1 0.000165419 0.000784560 0.000190220 7 1 0.000480319 0.001094603 0.000829695 8 1 0.000170680 0.000106195 0.000320592 9 1 -0.000298241 -0.001384965 -0.000360655 10 6 -0.002424211 -0.009599197 -0.003759072 11 6 -0.000427847 -0.002816170 -0.000709043 12 1 -0.000219598 -0.000653653 -0.000485085 13 6 -0.001205881 0.001351559 -0.000530136 14 1 -0.000008529 -0.000360295 0.000118625 15 1 -0.000251994 0.000068782 0.000104484 16 1 -0.000113429 0.000277905 -0.000133835 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599197 RMS 0.002307185 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000173( 1) 3 H 1 0.000087( 2) 2 -0.000493( 16) 4 C 1 -0.000540( 3) 3 -0.000604( 17) 2 0.000100( 30) 0 5 C 4 -0.001330( 4) 1 -0.007547( 18) 3 -0.000886( 31) 0 6 H 5 -0.000263( 5) 4 0.000687( 19) 1 -0.001209( 32) 0 7 H 5 0.000238( 6) 4 -0.000941( 20) 1 0.002338( 33) 0 8 H 4 0.000092( 7) 1 -0.000349( 21) 5 0.000590( 34) 0 9 H 5 0.001311( 8) 4 -0.003672( 22) 1 -0.001686( 35) 0 10 C 5 0.013697( 9) 4 0.004183( 23) 1 -0.001687( 36) 0 11 C 10 -0.001336( 10) 5 0.003124( 24) 4 0.008244( 37) 0 12 H 10 -0.000320( 11) 5 0.001540( 25) 4 0.000341( 38) 0 13 C 11 -0.000544( 12) 10 -0.007171( 26) 5 -0.001704( 39) 0 14 H 11 0.000094( 13) 10 0.000422( 27) 5 -0.000535( 40) 0 15 H 13 -0.000141( 14) 11 0.000337( 28) 10 -0.000343( 41) 0 16 H 13 0.000049( 15) 11 -0.000323( 29) 10 -0.000545( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013697076 RMS 0.003211565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 49 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.51066 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 97 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04877 0.00002 0.00008 -0.00004 0.00003 2.04881 B2 2.04784 -0.00001 -0.00004 0.00002 -0.00002 2.04783 B3 2.84586 -0.00001 -0.00001 -0.00002 -0.00002 2.84584 B4 2.48801 0.00004 0.00001 0.00007 0.00008 2.48810 B5 2.02505 -0.00002 -0.00014 0.00014 0.00000 2.02504 B6 2.02957 0.00001 0.00008 -0.00007 0.00001 2.02958 B7 2.03330 0.00001 0.00003 -0.00001 0.00002 2.03332 B8 6.27412 0.00008 0.00005 0.00011 0.00016 6.27428 B9 5.37848 -0.00002 -0.00002 -0.00005 -0.00008 5.37841 B10 2.48803 0.00003 0.00001 0.00009 0.00010 2.48813 B11 2.02519 -0.00002 -0.00003 0.00000 -0.00003 2.02515 B12 2.84587 -0.00001 0.00000 -0.00001 -0.00002 2.84585 B13 2.03330 0.00001 0.00002 0.00000 0.00002 2.03332 B14 2.04869 -0.00001 -0.00003 0.00002 -0.00001 2.04868 B15 2.04795 0.00002 0.00008 -0.00005 0.00003 2.04798 A1 1.88452 0.00001 0.00000 0.00000 0.00000 1.88453 A2 1.93027 0.00000 0.00000 -0.00001 0.00000 1.93026 A3 2.15115 0.00000 -0.00001 -0.00001 -0.00001 2.15113 A4 2.12743 -0.00001 0.00000 -0.00004 -0.00003 2.12740 A5 2.12961 -0.00001 -0.00001 -0.00002 -0.00003 2.12958 A6 2.03438 0.00001 0.00001 0.00001 0.00002 2.03440 A7 1.82175 0.00008 0.00001 0.00003 0.00004 1.82179 A8 1.50726 -0.00006 0.00000 0.00002 0.00002 1.50728 A9 1.50723 -0.00001 0.00000 0.00002 0.00002 1.50724 A10 1.34633 0.00002 0.00001 0.00006 0.00007 1.34640 A11 2.15120 -0.00002 0.00000 -0.00003 -0.00003 2.15117 A12 2.09200 0.00000 0.00000 -0.00001 -0.00001 2.09199 A13 1.93550 0.00000 0.00000 -0.00001 -0.00001 1.93550 A14 1.93027 0.00000 0.00000 0.00001 0.00001 1.93028 D1 2.12054 -0.00002 -0.00001 -0.00008 -0.00010 2.12045 D2 0.64132 0.00001 0.00001 0.00008 0.00009 0.64141 D3 -0.10411 -0.00002 -0.00001 -0.00014 -0.00015 -0.10426 D4 3.03740 0.00001 0.00001 0.00002 0.00002 3.03743 D5 3.02741 -0.00001 0.00000 -0.00009 -0.00009 3.02732 D6 1.14545 -0.00006 -0.00001 -0.00013 -0.00013 1.14532 D7 1.15960 0.00001 0.00000 -0.00005 -0.00005 1.15955 D8 -0.96119 -0.00001 -0.00001 0.00002 0.00001 -0.96117 D9 1.20111 -0.00001 -0.00001 0.00001 0.00000 1.20111 D10 1.15958 -0.00002 0.00000 -0.00004 -0.00004 1.15954 D11 -1.86423 0.00001 0.00000 0.00002 0.00003 -1.86421 D12 -3.55169 -0.00001 0.00000 0.00000 -0.00001 -3.55170 D13 0.64131 0.00001 0.00001 0.00007 0.00008 0.64139 Item Value Threshold Pt 49 Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in energy=-2.199842D-08 Optimization completed. -- Optimized point # 49 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0842 -DE/DX = -0.0002 ! ! B2 1.0837 -DE/DX = 0.0001 ! ! B3 1.506 -DE/DX = -0.0005 ! ! B4 1.3166 -DE/DX = -0.0013 ! ! B5 1.0716 -DE/DX = -0.0003 ! ! B6 1.074 -DE/DX = 0.0002 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.3202 -DE/DX = 0.0013 ! ! B9 2.8461 -DE/DX = 0.0137 ! ! B10 1.3167 -DE/DX = -0.0013 ! ! B11 1.0717 -DE/DX = -0.0003 ! ! B12 1.506 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0841 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0 ! ! A1 107.9754 -DE/DX = -0.0005 ! ! A2 110.5959 -DE/DX = -0.0006 ! ! A3 123.2508 -DE/DX = -0.0075 ! ! A4 121.891 -DE/DX = 0.0007 ! ! A5 122.0161 -DE/DX = -0.0009 ! ! A6 116.5623 -DE/DX = -0.0003 ! ! A7 104.381 -DE/DX = -0.0037 ! ! A8 86.3609 -DE/DX = 0.0042 ! ! A9 86.3586 -DE/DX = 0.0031 ! ! A10 77.1431 -DE/DX = 0.0015 ! ! A11 123.2528 -DE/DX = -0.0072 ! ! A12 119.8624 -DE/DX = 0.0004 ! ! A13 110.8957 -DE/DX = 0.0003 ! ! A14 110.5971 -DE/DX = -0.0003 ! ! D1 121.4928 -DE/DX = 0.0001 ! ! D2 36.7502 -DE/DX = -0.0009 ! ! D3 -5.9735 -DE/DX = -0.0012 ! ! D4 174.0316 -DE/DX = 0.0023 ! ! D5 173.4528 -DE/DX = 0.0006 ! ! D6 65.6217 -DE/DX = -0.0017 ! ! D7 66.4371 -DE/DX = -0.0017 ! ! D8 -55.0712 -DE/DX = 0.0082 ! ! D9 68.8185 -DE/DX = 0.0003 ! ! D10 66.437 -DE/DX = -0.0017 ! ! D11 -106.8112 -DE/DX = -0.0005 ! ! D12 -203.4972 -DE/DX = -0.0003 ! ! D13 36.749 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.49906 NET REACTION COORDINATE UP TO THIS POINT = 4.89542 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083985( 1) 3 3 H 1 1.083814( 2) 2 107.960( 16) 4 4 C 1 1.506149( 3) 3 110.570( 17) 2 121.411( 30) 0 5 5 C 4 1.316613( 4) 1 123.300( 18) 3 36.479( 31) 0 6 6 H 5 1.072339( 5) 4 121.879( 19) 1 -5.704( 32) 0 7 7 H 5 1.073678( 6) 4 122.013( 20) 1 174.262( 33) 0 8 8 H 4 1.075917( 7) 1 116.543( 21) 5 173.685( 34) 0 9 9 H 5 3.342348( 8) 4 103.970( 22) 1 65.587( 35) 0 10 10 C 5 2.863829( 9) 4 86.104( 23) 1 66.433( 36) 0 11 11 C 10 1.316632( 10) 5 86.103( 24) 4 -55.010( 37) 0 12 12 H 10 1.071755( 11) 5 77.058( 25) 4 68.973( 38) 0 13 13 C 11 1.506155( 12) 10 123.297( 26) 5 66.434( 39) 0 14 14 H 11 1.075946( 13) 10 119.859( 27) 5 -107.054( 40) 0 15 15 H 13 1.084259( 14) 11 110.849( 28) 10 -203.835( 41) 0 16 16 H 13 1.083499( 15) 11 110.574( 29) 10 36.479( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083985 3 1 0 1.031000 0.000000 -0.334203 4 6 0 -0.730027 1.203469 -0.535918 5 6 0 -0.514478 1.705408 -1.733860 6 1 0 0.265157 1.336056 -2.370773 7 1 0 -1.108418 2.507167 -2.130350 8 1 0 -1.529950 1.590160 0.070870 9 1 0 -1.550521 -0.697102 -3.813727 10 6 0 -1.613974 -0.739192 -2.742104 11 6 0 -0.700998 -1.345817 -2.012721 12 1 0 -2.463669 -0.258022 -2.300343 13 6 0 -0.692279 -1.316711 -0.506872 14 1 0 0.145937 -1.807248 -2.489630 15 1 0 -0.155565 -2.169981 -0.107515 16 1 0 -1.703739 -1.347296 -0.119595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083985 0.000000 3 H 1.083814 1.753345 0.000000 4 C 1.506149 2.146011 2.142485 0.000000 5 C 2.485835 3.333670 2.693689 1.316613 0.000000 6 H 2.734212 3.713584 2.553268 2.091570 1.072339 7 H 3.471724 4.224503 3.753550 2.094045 1.073678 8 H 2.207799 2.428118 3.041572 1.075917 2.074009 9 H 4.175474 5.184367 4.388313 3.876779 3.342348 10 C 3.266565 4.217852 3.652435 3.069617 2.863829 11 C 2.520648 3.448509 2.761968 2.946294 3.069614 12 H 3.380506 4.194034 4.018084 2.873094 2.824059 13 C 1.571591 2.178028 2.175600 2.520630 3.266545 14 H 3.079886 4.007265 2.948788 3.694417 3.653230 15 H 2.178206 2.480462 2.483575 3.448725 4.218111 16 H 2.175371 2.483252 3.056152 2.761855 3.652287 6 7 8 9 10 6 H 0.000000 7 H 1.820992 0.000000 8 H 3.041150 2.421562 0.000000 9 H 3.084241 3.646444 4.508003 0.000000 10 C 2.824124 3.341956 3.653185 1.074325 0.000000 11 C 2.872996 3.876250 3.694384 2.094313 1.316632 12 H 3.161098 3.084133 3.148057 1.821253 1.071755 13 C 3.380530 4.175032 3.079834 3.472144 2.485822 14 H 3.147809 4.507401 4.572433 2.421492 2.074072 15 H 4.194239 5.184159 4.007421 4.225078 3.333943 16 H 4.018051 4.387987 2.948751 3.754044 2.693586 11 12 13 14 15 11 C 0.000000 12 H 2.091180 0.000000 13 C 1.506155 2.734078 0.000000 14 H 1.075946 3.040719 2.207841 0.000000 15 H 2.146288 3.713681 1.084259 2.428364 0.000000 16 H 2.142293 2.553365 1.083499 3.041369 1.753226 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9603 H2-C1-C4=110.8437 H3-C1-C4=110.5704 C1-C4-C5=123.2997 C4-C5-H6=121.8791 C4-C5-H7=122.0134 H6-C5-H7=116.1075 C1-C4-H8=116.543 C5-C4-H8=119.8572 C4-C5-H9=103.9696 H6-C5-H9= 66.9323 H7-C5-H9= 97.7873 C4-C5-C10= 86.1036 H6-C5-C10= 77.0565 H7-C5-C10=107.1597 H9-C5-C10= 17.8856 C5-C10-C11= 86.1032 C5-C10-H12= 77.0578 C11-C10-H12=121.8878 C10-C11-C13=123.2966 C10-C11-H14=119.8593 C13-C11-H14=116.5442 C11-C13-H15=110.8489 C11-C13-H16=110.5736 H15-C13-H16=107.9525 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757069 1.210050 0.210949 2 1 0 1.227854 2.106599 -0.175815 3 1 0 0.815166 1.242142 1.292730 4 6 0 1.438166 -0.024263 -0.319205 5 6 0 1.401548 -1.189391 0.292846 6 1 0 0.953989 -1.307142 1.260180 7 1 0 1.816952 -2.076528 -0.146714 8 1 0 1.883882 0.054251 -1.295305 9 1 0 -1.817629 -2.076506 0.147187 10 6 0 -1.401715 -1.189142 -0.293013 11 6 0 -1.438140 -0.024054 0.319166 12 1 0 -0.954443 -1.306966 -1.259825 13 6 0 -0.756835 1.210171 -0.210942 14 1 0 -1.883872 0.054480 1.295288 15 1 0 -1.227550 2.107065 0.175874 16 1 0 -0.814911 1.242376 -1.292404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6401575 3.4569914 2.2573706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6508830654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.680447363 A.U. after 13 cycles Convg = 0.2061D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450636 0.000102370 -0.001940512 2 1 0.000250192 -0.000057993 -0.000016514 3 1 -0.000095496 -0.000015472 -0.000311243 4 6 0.000845183 0.002168659 0.001585209 5 6 0.003116955 0.008218447 0.004702774 6 1 -0.000196122 0.000937011 0.000477409 7 1 0.000323809 0.001196951 0.000701205 8 1 0.000118504 0.000114447 0.000344351 9 1 -0.000329763 -0.001295128 -0.000050066 10 6 -0.002133209 -0.009298337 -0.003829566 11 6 -0.000523988 -0.002691514 -0.000700822 12 1 -0.000213880 -0.000632928 -0.000503396 13 6 -0.001072623 0.001204834 -0.000566729 14 1 0.000019809 -0.000352841 0.000106603 15 1 -0.000278024 0.000120651 0.000077859 16 1 -0.000281984 0.000280846 -0.000076562 ------------------------------------------------------------------- Cartesian Forces: Max 0.009298337 RMS 0.002209218 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000017( 1) 3 H 1 0.000005( 2) 2 -0.000512( 16) 4 C 1 -0.000537( 3) 3 -0.000619( 17) 2 0.000113( 30) 0 5 C 4 -0.001446( 4) 1 -0.007549( 18) 3 -0.000900( 31) 0 6 H 5 -0.000749( 5) 4 0.000683( 19) 1 -0.001180( 32) 0 7 H 5 0.000456( 6) 4 -0.000886( 20) 1 0.002197( 33) 0 8 H 4 0.000147( 7) 1 -0.000351( 21) 5 0.000559( 34) 0 9 H 5 0.001064( 8) 4 -0.004941( 22) 1 -0.001284( 35) 0 10 C 5 0.013360( 9) 4 0.005720( 23) 1 -0.001712( 36) 0 11 C 10 -0.001462( 10) 5 0.003258( 24) 4 0.008483( 37) 0 12 H 10 -0.000322( 11) 5 0.001512( 25) 4 0.000389( 38) 0 13 C 11 -0.000544( 12) 10 -0.007174( 26) 5 -0.001472( 39) 0 14 H 11 0.000120( 13) 10 0.000412( 27) 5 -0.000501( 40) 0 15 H 13 -0.000204( 14) 11 0.000331( 28) 10 -0.000333( 41) 0 16 H 13 0.000228( 15) 11 -0.000334( 29) 10 -0.000561( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013360186 RMS 0.003284987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 50 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 ANGLE THETA= 146.99276 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 96 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04844 0.00016 0.00000 0.00035 0.00035 2.04878 B2 2.04811 -0.00009 0.00000 -0.00019 -0.00019 2.04792 B3 2.84621 0.00000 0.00000 0.00001 0.00001 2.84622 B4 2.48804 -0.00004 0.00000 -0.00008 -0.00008 2.48795 B5 2.02643 -0.00051 0.00000 -0.00107 -0.00107 2.02536 B6 2.02896 0.00024 0.00000 0.00050 0.00050 2.02946 B7 2.03319 0.00006 0.00000 0.00012 0.00012 2.03331 B8 6.31612 -0.00019 0.00000 -0.00060 -0.00060 6.31552 B9 5.41185 0.00003 0.00000 0.00001 0.00001 5.41186 B10 2.48807 -0.00002 0.00000 -0.00011 -0.00011 2.48797 B11 2.02532 0.00001 0.00000 0.00001 0.00001 2.02533 B12 2.84622 0.00001 0.00000 0.00000 0.00000 2.84622 B13 2.03324 0.00003 0.00000 0.00007 0.00007 2.03331 B14 2.04895 -0.00007 0.00000 -0.00016 -0.00016 2.04879 B15 2.04752 0.00018 0.00000 0.00040 0.00040 2.04791 A1 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A2 1.92982 0.00000 0.00000 0.00002 0.00002 1.92984 A3 2.15199 -0.00004 0.00000 -0.00005 -0.00005 2.15194 A4 2.12719 0.00003 0.00000 0.00009 0.00009 2.12729 A5 2.12954 0.00000 0.00000 -0.00003 -0.00003 2.12950 A6 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 A7 1.81461 -0.00019 0.00000 -0.00003 -0.00003 1.81458 A8 1.50279 0.00011 0.00000 0.00003 0.00003 1.50282 A9 1.50278 0.00000 0.00000 -0.00001 -0.00001 1.50278 A10 1.34491 0.00002 0.00000 0.00002 0.00002 1.34494 A11 2.15193 0.00002 0.00000 0.00005 0.00005 2.15198 A12 2.09194 -0.00001 0.00000 -0.00001 -0.00001 2.09193 A13 1.93468 0.00001 0.00000 0.00004 0.00004 1.93472 A14 1.92987 -0.00001 0.00000 -0.00003 -0.00003 1.92984 D1 2.11902 0.00001 0.00000 0.00011 0.00011 2.11912 D2 0.63668 -0.00001 0.00000 -0.00008 -0.00008 0.63660 D3 -0.09955 -0.00001 0.00000 0.00002 0.00002 -0.09953 D4 3.04144 -0.00002 0.00000 -0.00012 -0.00012 3.04133 D5 3.03138 -0.00001 0.00000 0.00000 0.00000 3.03138 D6 1.14471 0.00006 0.00000 0.00013 0.00013 1.14484 D7 1.15947 -0.00003 0.00000 0.00003 0.00003 1.15950 D8 -0.96010 0.00005 0.00000 0.00000 0.00000 -0.96010 D9 1.20380 0.00002 0.00000 0.00003 0.00003 1.20383 D10 1.15949 -0.00001 0.00000 0.00000 0.00000 1.15950 D11 -1.86845 0.00001 0.00000 0.00005 0.00005 -1.86840 D12 -3.55760 0.00001 0.00000 0.00003 0.00003 -3.55757 D13 0.63668 -0.00002 0.00000 -0.00010 -0.00010 0.63657 Item Value Threshold Pt 50 Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in energy=-3.982188D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084170( 1) 3 3 H 1 1.083714( 2) 2 107.960( 16) 4 4 C 1 1.506153( 3) 3 110.572( 17) 2 121.417( 30) 0 5 5 C 4 1.316568( 4) 1 123.297( 18) 3 36.474( 31) 0 6 6 H 5 1.071772( 5) 4 121.884( 19) 1 -5.702( 32) 0 7 7 H 5 1.073945( 6) 4 122.012( 20) 1 174.255( 33) 0 8 8 H 4 1.075982( 7) 1 116.542( 21) 5 173.685( 34) 0 9 9 H 5 3.342030( 8) 4 103.968( 22) 1 65.594( 35) 0 10 10 C 5 2.863832( 9) 4 86.105( 23) 1 66.434( 36) 0 11 11 C 10 1.316575( 10) 5 86.103( 24) 4 -55.010( 37) 0 12 12 H 10 1.071760( 11) 5 77.059( 25) 4 68.975( 38) 0 13 13 C 11 1.506157( 12) 10 123.299( 26) 5 66.434( 39) 0 14 14 H 11 1.075983( 13) 10 119.859( 27) 5 -107.052( 40) 0 15 15 H 13 1.084174( 14) 11 110.851( 28) 10 -203.834( 41) 0 16 16 H 13 1.083709( 15) 11 110.572( 29) 10 36.473( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084170 3 1 0 1.030906 0.000000 -0.334168 4 6 0 -0.730094 1.203384 -0.536027 5 6 0 -0.514483 1.705217 -1.733953 6 1 0 0.264780 1.336107 -2.370509 7 1 0 -1.108672 2.507033 -2.130675 8 1 0 -1.530127 1.590047 0.070748 9 1 0 -1.550498 -0.697210 -3.813421 10 6 0 -1.613795 -0.739489 -2.742147 11 6 0 -0.700896 -1.346002 -2.012678 12 1 0 -2.463574 -0.258331 -2.300521 13 6 0 -0.692250 -1.316844 -0.506828 14 1 0 0.146149 -1.807401 -2.489506 15 1 0 -0.155544 -2.169981 -0.107408 16 1 0 -1.703938 -1.347364 -0.119554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084170 0.000000 3 H 1.083714 1.753411 0.000000 4 C 1.506153 2.146208 2.142429 0.000000 5 C 2.485770 3.333808 2.693583 1.316568 0.000000 6 H 2.733973 3.713503 2.553198 2.091104 1.071772 7 H 3.471908 4.224878 3.753725 2.094212 1.073945 8 H 2.207837 2.428284 3.041562 1.075982 2.074065 9 H 4.175203 5.184259 4.388046 3.876420 3.342030 10 C 3.266581 4.218043 3.652349 3.069634 2.863832 11 C 2.520684 3.448687 2.761929 2.946306 3.069588 12 H 3.380581 4.194289 4.018043 2.873152 2.824088 13 C 1.571675 2.178202 2.175582 2.520681 3.266541 14 H 3.079886 4.007396 2.948724 3.694416 3.653187 15 H 2.178198 2.480498 2.483526 3.448683 4.218014 16 H 2.175566 2.483495 3.056276 2.761909 3.652306 6 7 8 9 10 6 H 0.000000 7 H 1.820703 0.000000 8 H 3.040710 2.421724 0.000000 9 H 3.084090 3.646097 4.507630 0.000000 10 C 2.824051 3.341999 3.653234 1.073974 0.000000 11 C 2.873027 3.876349 3.694411 2.094142 1.316575 12 H 3.160862 3.084128 3.148133 1.820766 1.071760 13 C 3.380438 4.175203 3.079878 3.471900 2.485807 14 H 3.147995 4.507514 4.572467 2.421546 2.074046 15 H 4.194157 5.184257 4.007372 4.224864 3.333865 16 H 4.017918 4.388089 2.948696 3.753784 2.693628 11 12 13 14 15 11 C 0.000000 12 H 2.091152 0.000000 13 C 1.506157 2.734112 0.000000 14 H 1.075983 3.040721 2.207843 0.000000 15 H 2.146253 3.713644 1.084174 2.428348 0.000000 16 H 2.142431 2.553362 1.083709 3.041567 1.753389 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9601 H2-C1-C4=110.8481 H3-C1-C4=110.5717 C1-C4-C5=123.2971 C4-C5-H6=121.8845 C4-C5-H7=122.0116 H6-C5-H7=116.104 C1-C4-H8=116.5415 C5-C4-H8=119.8612 C4-C5-H9=103.9678 H6-C5-H9= 66.938 H7-C5-H9= 97.7781 C4-C5-C10= 86.1051 H6-C5-C10= 77.057 H7-C5-C10=107.1523 H9-C5-C10= 17.8821 C5-C10-C11= 86.1028 C5-C10-H12= 77.0591 C11-C10-H12=121.8896 C10-C11-C13=123.2995 C10-C11-H14=119.8588 C13-C11-H14=116.5417 C11-C13-H15=110.8512 C11-C13-H16=110.5719 H15-C13-H16=107.9581 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757064 1.210061 -0.210974 2 1 0 -1.227857 2.106814 0.175825 3 1 0 -0.815112 1.242144 -1.292656 4 6 0 -1.438165 -0.024248 0.319193 5 6 0 -1.401563 -1.189305 -0.292896 6 1 0 -0.954272 -1.307046 -1.259728 7 1 0 -1.816971 -2.076689 0.146813 8 1 0 -1.883859 0.054294 1.295372 9 1 0 1.817270 -2.076432 -0.146980 10 6 0 1.401713 -1.189174 0.292915 11 6 0 1.438153 -0.024104 -0.319174 12 1 0 0.954478 -1.307071 1.259740 13 6 0 0.756916 1.210150 0.210960 14 1 0 1.883845 0.054459 -1.295353 15 1 0 1.227590 2.106979 -0.175817 16 1 0 0.814943 1.242263 1.292638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6402399 3.4569748 2.2573668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6523863540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.680447847 A.U. after 13 cycles Convg = 0.2284D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371731 0.000069600 -0.001809928 2 1 0.000246303 -0.000050964 -0.000146699 3 1 -0.000028716 -0.000015898 -0.000330861 4 6 0.000797947 0.002163412 0.001680637 5 6 0.002709287 0.008524643 0.004812316 6 1 0.000115038 0.000787234 0.000226653 7 1 0.000428641 0.001056875 0.000783823 8 1 0.000153977 0.000097977 0.000313234 9 1 -0.000281353 -0.001310937 -0.000311496 10 6 -0.002237653 -0.009237558 -0.003621035 11 6 -0.000445056 -0.002736313 -0.000679916 12 1 -0.000210183 -0.000639591 -0.000475345 13 6 -0.001221211 0.001282355 -0.000534441 14 1 0.000001234 -0.000343070 0.000116956 15 1 -0.000258966 0.000074023 0.000100123 16 1 -0.000141021 0.000278210 -0.000124021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009237558 RMS 0.002215363 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000147( 1) 3 H 1 0.000075( 2) 2 -0.000505( 16) 4 C 1 -0.000531( 3) 3 -0.000608( 17) 2 0.000099( 30) 0 5 C 4 -0.001383( 4) 1 -0.007553( 18) 3 -0.000898( 31) 0 6 H 5 -0.000322( 5) 4 0.000675( 19) 1 -0.001179( 32) 0 7 H 5 0.000262( 6) 4 -0.000908( 20) 1 0.002208( 33) 0 8 H 4 0.000097( 7) 1 -0.000344( 21) 5 0.000556( 34) 0 9 H 5 0.001223( 8) 4 -0.003629( 22) 1 -0.001596( 35) 0 10 C 5 0.013234( 9) 4 0.004269( 23) 1 -0.001485( 36) 0 11 C 10 -0.001388( 10) 5 0.003137( 24) 4 0.008443( 37) 0 12 H 10 -0.000316( 11) 5 0.001503( 25) 4 0.000334( 38) 0 13 C 11 -0.000536( 12) 10 -0.007186( 26) 5 -0.001543( 39) 0 14 H 11 0.000096( 13) 10 0.000412( 27) 5 -0.000502( 40) 0 15 H 13 -0.000150( 14) 11 0.000336( 28) 10 -0.000349( 41) 0 16 H 13 0.000079( 15) 11 -0.000322( 29) 10 -0.000548( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013234121 RMS 0.003171985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 50 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.90820 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 96 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04878 -0.00001 -0.00003 0.00001 -0.00002 2.04876 B2 2.04792 0.00000 0.00002 -0.00001 0.00000 2.04793 B3 2.84622 0.00000 0.00000 -0.00001 -0.00001 2.84621 B4 2.48795 0.00002 0.00001 0.00003 0.00004 2.48799 B5 2.02536 0.00004 0.00011 -0.00003 0.00008 2.02544 B6 2.02946 -0.00001 -0.00005 0.00002 -0.00003 2.02943 B7 2.03331 0.00000 -0.00001 0.00001 0.00000 2.03331 B8 6.31552 0.00003 0.00004 0.00000 0.00004 6.31556 B9 5.41186 -0.00001 -0.00001 -0.00003 -0.00005 5.41181 B10 2.48797 0.00002 0.00001 0.00004 0.00005 2.48801 B11 2.02533 0.00000 0.00000 0.00000 0.00000 2.02533 B12 2.84622 0.00000 0.00000 -0.00001 -0.00001 2.84622 B13 2.03331 0.00000 -0.00001 0.00001 0.00000 2.03331 B14 2.04879 0.00000 0.00002 0.00000 0.00001 2.04880 B15 2.04791 -0.00001 -0.00004 0.00001 -0.00003 2.04789 A1 1.88426 0.00000 0.00000 0.00000 0.00000 1.88426 A2 1.92984 0.00000 0.00000 0.00000 0.00000 1.92984 A3 2.15194 0.00000 0.00000 -0.00001 0.00000 2.15194 A4 2.12729 -0.00001 -0.00001 -0.00001 -0.00002 2.12726 A5 2.12950 0.00000 0.00000 -0.00001 -0.00001 2.12950 A6 2.03403 0.00000 0.00000 0.00000 0.00001 2.03404 A7 1.81458 0.00003 0.00001 0.00001 0.00002 1.81460 A8 1.50282 -0.00002 0.00000 0.00001 0.00001 1.50283 A9 1.50278 -0.00001 0.00000 0.00001 0.00001 1.50279 A10 1.34494 0.00001 0.00000 0.00004 0.00004 1.34497 A11 2.15198 -0.00001 -0.00001 -0.00001 -0.00001 2.15197 A12 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A13 1.93472 0.00000 0.00000 0.00000 -0.00001 1.93471 A14 1.92984 0.00000 0.00000 0.00001 0.00001 1.92985 D1 2.11912 -0.00001 -0.00001 -0.00004 -0.00005 2.11908 D2 0.63660 0.00000 0.00001 0.00004 0.00005 0.63665 D3 -0.09953 -0.00001 0.00000 -0.00009 -0.00009 -0.09962 D4 3.04133 0.00000 0.00001 0.00000 0.00001 3.04134 D5 3.03138 0.00000 0.00000 -0.00005 -0.00005 3.03132 D6 1.14484 -0.00004 -0.00001 -0.00007 -0.00008 1.14476 D7 1.15950 0.00001 0.00000 -0.00003 -0.00003 1.15947 D8 -0.96010 0.00000 0.00000 0.00001 0.00001 -0.96009 D9 1.20383 -0.00001 0.00000 0.00001 0.00000 1.20384 D10 1.15950 -0.00001 0.00000 -0.00002 -0.00002 1.15947 D11 -1.86840 0.00000 0.00000 0.00002 0.00001 -1.86839 D12 -3.55757 -0.00001 0.00000 -0.00001 -0.00001 -3.55758 D13 0.63657 0.00001 0.00001 0.00003 0.00005 0.63662 Item Value Threshold Pt 50 Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in energy=-4.329931D-09 Optimization completed. -- Optimized point # 50 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0842 -DE/DX = -0.0001 ! ! B2 1.0837 -DE/DX = 0.0001 ! ! B3 1.5061 -DE/DX = -0.0005 ! ! B4 1.3166 -DE/DX = -0.0014 ! ! B5 1.0718 -DE/DX = -0.0003 ! ! B6 1.0739 -DE/DX = 0.0003 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.3421 -DE/DX = 0.0012 ! ! B9 2.8638 -DE/DX = 0.0132 ! ! B10 1.3166 -DE/DX = -0.0014 ! ! B11 1.0718 -DE/DX = -0.0003 ! ! B12 1.5062 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0842 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0001 ! ! A1 107.9602 -DE/DX = -0.0005 ! ! A2 110.5716 -DE/DX = -0.0006 ! ! A3 123.2969 -DE/DX = -0.0076 ! ! A4 121.8832 -DE/DX = 0.0007 ! ! A5 122.0111 -DE/DX = -0.0009 ! ! A6 116.5419 -DE/DX = -0.0003 ! ! A7 103.9688 -DE/DX = -0.0036 ! ! A8 86.1057 -DE/DX = 0.0043 ! ! A9 86.1034 -DE/DX = 0.0031 ! ! A10 77.0613 -DE/DX = 0.0015 ! ! A11 123.2986 -DE/DX = -0.0072 ! ! A12 119.8586 -DE/DX = 0.0004 ! ! A13 110.8508 -DE/DX = 0.0003 ! ! A14 110.5724 -DE/DX = -0.0003 ! ! D1 121.4142 -DE/DX = 0.0001 ! ! D2 36.4772 -DE/DX = -0.0009 ! ! D3 -5.7077 -DE/DX = -0.0012 ! ! D4 174.2557 -DE/DX = 0.0022 ! ! D5 173.6821 -DE/DX = 0.0006 ! ! D6 65.59 -DE/DX = -0.0016 ! ! D7 66.4327 -DE/DX = -0.0015 ! ! D8 -55.0089 -DE/DX = 0.0084 ! ! D9 68.9747 -DE/DX = 0.0003 ! ! D10 66.4329 -DE/DX = -0.0015 ! ! D11 -107.0508 -DE/DX = -0.0005 ! ! D12 -203.8343 -DE/DX = -0.0003 ! ! D13 36.4757 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 3.24534 NET REACTION COORDINATE UP TO THIS POINT = 4.99541 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084204( 1) 3 3 H 1 1.083699( 2) 2 107.946( 16) 4 4 C 1 1.506341( 3) 3 110.548( 17) 2 121.340( 30) 0 5 5 C 4 1.316510( 4) 1 123.342( 18) 3 36.200( 31) 0 6 6 H 5 1.071847( 5) 4 121.877( 19) 1 -5.447( 32) 0 7 7 H 5 1.073946( 6) 4 122.006( 20) 1 174.474( 33) 0 8 8 H 4 1.076003( 7) 1 116.522( 21) 5 173.908( 34) 0 9 9 H 5 3.363735( 8) 4 103.559( 22) 1 65.561( 35) 0 10 10 C 5 2.881475( 9) 4 85.852( 23) 1 66.429( 36) 0 11 11 C 10 1.316518( 10) 5 85.849( 24) 4 -54.946( 37) 0 12 12 H 10 1.071846( 11) 5 76.982( 25) 4 69.130( 38) 0 13 13 C 11 1.506343( 12) 10 123.345( 26) 5 66.429( 39) 0 14 14 H 11 1.076002( 13) 10 119.855( 27) 5 -107.286( 40) 0 15 15 H 13 1.084212( 14) 11 110.807( 28) 10 -204.172( 41) 0 16 16 H 13 1.083710( 15) 11 110.548( 29) 10 36.199( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084204 3 1 0 1.030976 0.000000 -0.333905 4 6 0 -0.729038 1.204707 -0.535021 5 6 0 -0.509496 1.711622 -1.730026 6 1 0 0.270165 1.343252 -2.366648 7 1 0 -1.101025 2.516601 -2.124314 8 1 0 -1.529570 1.590481 0.071699 9 1 0 -1.545352 -0.713731 -3.817939 10 6 0 -1.610126 -0.749667 -2.746672 11 6 0 -0.696922 -1.349761 -2.012393 12 1 0 -2.461265 -0.267238 -2.308862 13 6 0 -0.692098 -1.316223 -0.506431 14 1 0 0.151690 -1.812262 -2.485397 15 1 0 -0.157596 -2.169337 -0.103913 16 1 0 -1.704943 -1.345167 -0.122069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084204 0.000000 3 H 1.083699 1.753267 0.000000 4 C 1.506341 2.145858 2.142293 0.000000 5 C 2.486408 3.333036 2.692928 1.316510 0.000000 6 H 2.734655 3.712909 2.552490 2.091042 1.071847 7 H 3.472499 4.223757 3.752902 2.094109 1.073946 8 H 2.207794 2.427835 3.041470 1.076003 2.073991 9 H 4.180214 5.189271 4.391512 3.889001 3.363735 10 C 3.270889 4.222573 3.654978 3.080145 2.881475 11 C 2.521365 3.449126 2.761306 2.951096 3.080086 12 H 3.385275 4.200255 4.020898 2.883357 2.839074 13 C 1.570960 2.177513 2.175131 2.521363 3.270837 14 H 3.079692 4.006165 2.947263 3.698885 3.664084 15 H 2.177535 2.478403 2.484275 3.449141 4.222549 16 H 2.175134 2.484231 3.056077 2.761300 3.654939 6 7 8 9 10 6 H 0.000000 7 H 1.820889 0.000000 8 H 3.040675 2.421533 0.000000 9 H 3.103793 3.674349 4.520943 0.000000 10 C 2.839053 3.363781 3.664150 1.073825 0.000000 11 C 2.883240 3.889034 3.698887 2.093888 1.316518 12 H 3.171392 3.103880 3.160102 1.820869 1.071846 13 C 3.385139 4.180348 3.079695 3.472337 2.486451 14 H 3.159969 4.520921 4.576465 2.421237 2.073973 15 H 4.200146 5.189421 4.006168 4.223582 3.333088 16 H 4.020794 4.391691 2.947258 3.752817 2.692982 11 12 13 14 15 11 C 0.000000 12 H 2.091090 0.000000 13 C 1.506343 2.734790 0.000000 14 H 1.076002 3.040690 2.207790 0.000000 15 H 2.145896 3.713040 1.084212 2.427885 0.000000 16 H 2.142300 2.552649 1.083710 3.041477 1.753245 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9457 H2-C1-C4=110.8044 H3-C1-C4=110.5483 C1-C4-C5=123.3418 C4-C5-H6=121.8773 C4-C5-H7=122.0064 H6-C5-H7=116.1163 C1-C4-H8=116.5215 C5-C4-H8=119.8574 C4-C5-H9=103.5588 H6-C5-H9= 66.8916 H7-C5-H9= 98.2182 C4-C5-C10= 85.8519 H6-C5-C10= 76.9809 H7-C5-C10=107.4773 H9-C5-C10= 17.7278 C5-C10-C11= 85.849 C5-C10-H12= 76.982 C11-C10-H12=121.8813 C10-C11-C13=123.3447 C10-C11-H14=119.855 C13-C11-H14=116.5211 C11-C13-H15=110.8069 C11-C13-H16=110.5482 H15-C13-H16=107.9424 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756616 1.208788 -0.211166 2 1 0 -1.227010 2.106513 0.173954 3 1 0 -0.814516 1.239238 -1.292889 4 6 0 -1.440348 -0.023684 0.320424 5 6 0 -1.410765 -1.188663 -0.292068 6 1 0 -0.964010 -1.308644 -1.258955 7 1 0 -1.831138 -2.073733 0.147588 8 1 0 -1.885326 0.057055 1.296773 9 1 0 1.831322 -2.073397 -0.147741 10 6 0 1.410878 -1.188592 0.292082 11 6 0 1.440330 -0.023597 -0.320405 12 1 0 0.964151 -1.308704 1.258965 13 6 0 0.756515 1.208845 0.211150 14 1 0 1.885301 0.057152 -1.296757 15 1 0 1.226856 2.106624 -0.173931 16 1 0 0.814406 1.239323 1.292883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6458037 3.4354816 2.2497544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4840632629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.680936917 A.U. after 9 cycles Convg = 0.5647D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393117 0.000092805 -0.001788803 2 1 0.000249684 -0.000047138 -0.000141180 3 1 -0.000003870 -0.000018190 -0.000339563 4 6 0.000785614 0.002094813 0.001666306 5 6 0.002549579 0.008177315 0.004626028 6 1 0.000115431 0.000767677 0.000224328 7 1 0.000399373 0.000991556 0.000756741 8 1 0.000145075 0.000083715 0.000299032 9 1 -0.000252097 -0.001238407 -0.000394974 10 6 -0.002102789 -0.008862197 -0.003374224 11 6 -0.000427154 -0.002683008 -0.000629883 12 1 -0.000200240 -0.000632178 -0.000465399 13 6 -0.001244352 0.001242291 -0.000538559 14 1 0.000005674 -0.000322493 0.000117305 15 1 -0.000258646 0.000071735 0.000100692 16 1 -0.000154398 0.000281704 -0.000117847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008862197 RMS 0.002125400 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000141( 1) 3 H 1 0.000101( 2) 2 -0.000512( 16) 4 C 1 -0.000519( 3) 3 -0.000605( 17) 2 0.000092( 30) 0 5 C 4 -0.001387( 4) 1 -0.007561( 18) 3 -0.000911( 31) 0 6 H 5 -0.000313( 5) 4 0.000660( 19) 1 -0.001152( 32) 0 7 H 5 0.000245( 6) 4 -0.000882( 20) 1 0.002084( 33) 0 8 H 4 0.000091( 7) 1 -0.000341( 21) 5 0.000518( 34) 0 9 H 5 0.001216( 8) 4 -0.002912( 22) 1 -0.001579( 35) 0 10 C 5 0.012719( 9) 4 0.003571( 23) 1 -0.001276( 36) 0 11 C 10 -0.001395( 10) 5 0.003045( 24) 4 0.008612( 37) 0 12 H 10 -0.000316( 11) 5 0.001475( 25) 4 0.000320( 38) 0 13 C 11 -0.000525( 12) 10 -0.007209( 26) 5 -0.001456( 39) 0 14 H 11 0.000092( 13) 10 0.000400( 27) 5 -0.000469( 40) 0 15 H 13 -0.000147( 14) 11 0.000336( 28) 10 -0.000352( 41) 0 16 H 13 0.000095( 15) 11 -0.000318( 29) 10 -0.000556( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012719432 RMS 0.003086488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 51 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 ANGLE THETA= 146.35495 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 96 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04885 0.00000 0.00000 0.00001 0.00001 2.04885 B2 2.04790 0.00002 0.00000 0.00005 0.00005 2.04794 B3 2.84657 0.00000 0.00000 -0.00001 -0.00001 2.84656 B4 2.48784 0.00001 0.00000 0.00002 0.00002 2.48787 B5 2.02550 0.00000 0.00000 0.00001 0.00001 2.02550 B6 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 B7 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 B8 6.35654 0.00004 0.00000 -0.00003 -0.00003 6.35651 B9 5.44520 0.00000 0.00000 -0.00003 -0.00003 5.44516 B10 2.48786 0.00000 0.00000 0.00002 0.00002 2.48788 B11 2.02549 -0.00001 0.00000 -0.00002 -0.00002 2.02548 B12 2.84657 -0.00001 0.00000 -0.00001 -0.00001 2.84656 B13 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 B14 2.04886 0.00000 0.00000 0.00000 0.00000 2.04887 B15 2.04792 0.00001 0.00000 0.00002 0.00002 2.04794 A1 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A2 1.92943 0.00000 0.00000 0.00001 0.00001 1.92944 A3 2.15272 -0.00001 0.00000 -0.00002 -0.00002 2.15270 A4 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A5 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A6 2.03368 0.00000 0.00000 0.00000 0.00000 2.03369 A7 1.80744 0.00010 0.00000 0.00007 0.00007 1.80751 A8 1.49840 -0.00003 0.00000 0.00002 0.00002 1.49842 A9 1.49835 0.00002 0.00000 0.00002 0.00002 1.49837 A10 1.34359 0.00002 0.00000 0.00007 0.00007 1.34366 A11 2.15277 -0.00003 0.00000 -0.00003 -0.00003 2.15275 A12 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A13 1.93395 0.00000 0.00000 0.00000 0.00000 1.93395 A14 1.92943 0.00000 0.00000 0.00001 0.00001 1.92944 D1 2.11778 0.00000 0.00000 0.00001 0.00001 2.11779 D2 0.63182 -0.00001 0.00000 -0.00001 -0.00001 0.63181 D3 -0.09506 -0.00002 0.00000 -0.00011 -0.00011 -0.09517 D4 3.04514 -0.00002 0.00000 -0.00008 -0.00008 3.04506 D5 3.03527 -0.00001 0.00000 -0.00009 -0.00009 3.03518 D6 1.14425 0.00000 0.00000 -0.00003 -0.00003 1.14422 D7 1.15940 0.00001 0.00000 -0.00003 -0.00003 1.15937 D8 -0.95899 0.00002 0.00000 0.00002 0.00002 -0.95897 D9 1.20655 0.00001 0.00000 0.00003 0.00003 1.20658 D10 1.15940 0.00000 0.00000 -0.00002 -0.00002 1.15937 D11 -1.87250 0.00001 0.00000 0.00006 0.00006 -1.87244 D12 -3.56347 0.00000 0.00000 0.00002 0.00002 -3.56345 D13 0.63179 -0.00001 0.00000 -0.00002 -0.00002 0.63177 Item Value Threshold Pt 51 Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in energy=-1.317685D-08 Optimization completed. -- Optimized point # 51 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0842 -DE/DX = -0.0001 ! ! B2 1.0837 -DE/DX = 0.0001 ! ! B3 1.5063 -DE/DX = -0.0005 ! ! B4 1.3165 -DE/DX = -0.0014 ! ! B5 1.0719 -DE/DX = -0.0003 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.3637 -DE/DX = 0.0012 ! ! B9 2.8815 -DE/DX = 0.0127 ! ! B10 1.3165 -DE/DX = -0.0014 ! ! B11 1.0718 -DE/DX = -0.0003 ! ! B12 1.5063 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0842 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0001 ! ! A1 107.9457 -DE/DX = -0.0005 ! ! A2 110.5488 -DE/DX = -0.0006 ! ! A3 123.3406 -DE/DX = -0.0076 ! ! A4 121.8772 -DE/DX = 0.0007 ! ! A5 122.0059 -DE/DX = -0.0009 ! ! A6 116.5217 -DE/DX = -0.0003 ! ! A7 103.5626 -DE/DX = -0.0029 ! ! A8 85.853 -DE/DX = 0.0036 ! ! A9 85.8504 -DE/DX = 0.003 ! ! A10 76.9858 -DE/DX = 0.0015 ! ! A11 123.3433 -DE/DX = -0.0072 ! ! A12 119.855 -DE/DX = 0.0004 ! ! A13 110.8072 -DE/DX = 0.0003 ! ! A14 110.5489 -DE/DX = -0.0003 ! ! D1 121.3402 -DE/DX = 0.0001 ! ! D2 36.1999 -DE/DX = -0.0009 ! ! D3 -5.453 -DE/DX = -0.0012 ! ! D4 174.4689 -DE/DX = 0.0021 ! ! D5 173.9031 -DE/DX = 0.0005 ! ! D6 65.5589 -DE/DX = -0.0016 ! ! D7 66.427 -DE/DX = -0.0013 ! ! D8 -54.9449 -DE/DX = 0.0086 ! ! D9 69.132 -DE/DX = 0.0003 ! ! D10 66.4272 -DE/DX = -0.0015 ! ! D11 -107.2829 -DE/DX = -0.0005 ! ! D12 -204.1706 -DE/DX = -0.0004 ! ! D13 36.1979 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 8.15695 NET REACTION COORDINATE UP TO THIS POINT = 5.09541 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084309( 1) 3 3 H 1 1.084005( 2) 2 107.931( 16) 4 4 C 1 1.506498( 3) 3 110.528( 17) 2 121.270( 30) 0 5 5 C 4 1.316488( 4) 1 123.382( 18) 3 35.918( 31) 0 6 6 H 5 1.071832( 5) 4 121.871( 19) 1 -5.209( 32) 0 7 7 H 5 1.073824( 6) 4 122.000( 20) 1 174.668( 33) 0 8 8 H 4 1.075968( 7) 1 116.502( 21) 5 174.114( 34) 0 9 9 H 5 3.385800( 8) 4 103.177( 22) 1 65.528( 35) 0 10 10 C 5 2.899056( 9) 4 85.601( 23) 1 66.419( 36) 0 11 11 C 10 1.316423( 10) 5 85.602( 24) 4 -54.882( 37) 0 12 12 H 10 1.071771( 11) 5 76.920( 25) 4 69.294( 38) 0 13 13 C 11 1.506490( 12) 10 123.383( 26) 5 66.421( 39) 0 14 14 H 11 1.075992( 13) 10 119.854( 27) 5 -107.505( 40) 0 15 15 H 13 1.084257( 14) 11 110.764( 28) 10 -204.504( 41) 0 16 16 H 13 1.083913( 15) 11 110.527( 29) 10 35.913( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084309 3 1 0 1.031352 0.000000 -0.333737 4 6 0 -0.728077 1.205890 -0.534106 5 6 0 -0.504500 1.717808 -1.726203 6 1 0 0.275797 1.350449 -2.362605 7 1 0 -1.093599 2.525490 -2.118261 8 1 0 -1.529362 1.590506 0.072293 9 1 0 -1.539353 -0.730157 -3.823866 10 6 0 -1.605802 -0.760260 -2.751307 11 6 0 -0.692478 -1.353854 -2.012082 12 1 0 -2.458505 -0.276888 -2.317782 13 6 0 -0.691912 -1.315794 -0.506073 14 1 0 0.157934 -1.817182 -2.481002 15 1 0 -0.159643 -2.168769 -0.100197 16 1 0 -1.706194 -1.342957 -0.124810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084309 0.000000 3 H 1.084005 1.753437 0.000000 4 C 1.506498 2.145585 2.142407 0.000000 5 C 2.486998 3.332321 2.692334 1.316488 0.000000 6 H 2.735266 3.712276 2.551643 2.090949 1.071832 7 H 3.472908 4.222619 3.752071 2.093919 1.073824 8 H 2.207688 2.427516 3.041682 1.075968 2.073918 9 H 4.186250 5.195472 4.395754 3.902431 3.385800 10 C 3.275101 4.227121 3.657489 3.090652 2.899056 11 C 2.522087 3.449650 2.760680 2.956006 3.090658 12 H 3.390136 4.206559 4.023953 2.893874 2.854279 13 C 1.570403 2.177010 2.175006 2.522099 3.275145 14 H 3.079361 4.004814 2.945464 3.703293 3.674873 15 H 2.176944 2.476308 2.485270 3.449597 4.227091 16 H 2.174904 2.485277 3.056361 2.760590 3.657432 6 7 8 9 10 6 H 0.000000 7 H 1.820898 0.000000 8 H 3.040552 2.421283 0.000000 9 H 3.123935 3.702300 4.534935 0.000000 10 C 2.854224 3.385152 3.674869 1.075037 0.000000 11 C 2.893730 3.901472 3.703276 2.094936 1.316423 12 H 3.182238 3.123476 3.172211 1.821698 1.071771 13 C 3.389988 4.185208 3.079352 3.474029 2.486943 14 H 3.172033 4.533951 4.580243 2.421919 2.073865 15 H 4.206304 5.194316 4.004752 4.223614 3.332216 16 H 4.023735 4.394770 2.945391 3.753182 2.692230 11 12 13 14 15 11 C 0.000000 12 H 2.090971 0.000000 13 C 1.506490 2.735409 0.000000 14 H 1.075992 3.040543 2.207707 0.000000 15 H 2.145532 3.712366 1.084257 2.427489 0.000000 16 H 2.142320 2.551783 1.083913 3.041628 1.753395 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9311 H2-C1-C4=110.7649 H3-C1-C4=110.5279 C1-C4-C5=123.382 C4-C5-H6=121.8712 C4-C5-H7=121.9998 H6-C5-H7=116.129 C1-C4-H8=116.5023 C5-C4-H8=119.855 C4-C5-H9=103.1769 H6-C5-H9= 66.8493 H7-C5-H9= 98.6234 C4-C5-C10= 85.6005 H6-C5-C10= 76.917 H7-C5-C10=107.7838 H9-C5-C10= 17.5986 C5-C10-C11= 85.6019 C5-C10-H12= 76.9204 C11-C10-H12=121.8843 C10-C11-C13=123.3828 C10-C11-H14=119.8536 C13-C11-H14=116.503 C11-C13-H15=110.7644 C11-C13-H16=110.5271 H15-C13-H16=107.9378 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756397 1.207360 0.211466 2 1 0 1.226546 2.106143 -0.171778 3 1 0 0.813979 1.236020 1.293561 4 6 0 1.442592 -0.023269 -0.321662 5 6 0 1.419792 -1.188202 0.291162 6 1 0 0.973806 -1.310365 1.258113 7 1 0 1.844612 -2.070934 -0.148620 8 1 0 1.886631 0.059621 -1.298220 9 1 0 -1.845709 -2.071333 0.148954 10 6 0 -1.420164 -1.187672 -0.291226 11 6 0 -1.442570 -0.022817 0.321620 12 1 0 -0.974311 -1.310172 -1.258130 13 6 0 -0.755990 1.207615 -0.211445 14 1 0 -1.886590 0.060154 1.298207 15 1 0 -1.225800 2.106478 0.171878 16 1 0 -0.813507 1.236295 -1.293451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6513828 3.4140148 2.2421373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3099357980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.681405911 A.U. after 12 cycles Convg = 0.9688D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600731 0.000074434 -0.001796281 2 1 0.000253871 -0.000045963 -0.000189499 3 1 -0.000192894 -0.000019080 -0.000276625 4 6 0.000814822 0.002014035 0.001581903 5 6 0.002374706 0.007782471 0.004544816 6 1 0.000166219 0.000722712 0.000185870 7 1 0.000326511 0.001005173 0.000699644 8 1 0.000107007 0.000084287 0.000307108 9 1 -0.000243255 -0.001232513 0.000528050 10 6 -0.001904228 -0.008464007 -0.004193718 11 6 -0.000386667 -0.002625824 -0.000596588 12 1 -0.000278765 -0.000573435 -0.000393219 13 6 -0.001352933 0.001246319 -0.000463391 14 1 0.000024817 -0.000310358 0.000114502 15 1 -0.000281025 0.000070585 0.000103862 16 1 -0.000028918 0.000271164 -0.000156433 ------------------------------------------------------------------- Cartesian Forces: Max 0.008464007 RMS 0.002075507 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000189( 1) 3 H 1 -0.000098( 2) 2 -0.000520( 16) 4 C 1 -0.000490( 3) 3 -0.000604( 17) 2 0.000090( 30) 0 5 C 4 -0.001427( 4) 1 -0.007568( 18) 3 -0.000919( 31) 0 6 H 5 -0.000237( 5) 4 0.000635( 19) 1 -0.001128( 32) 0 7 H 5 0.000321( 6) 4 -0.000856( 20) 1 0.001981( 33) 0 8 H 4 0.000124( 7) 1 -0.000337( 21) 5 0.000482( 34) 0 9 H 5 0.000638( 8) 4 -0.007519( 22) 1 -0.001632( 35) 0 10 C 5 0.012451( 9) 4 0.007953( 23) 1 -0.001131( 36) 0 11 C 10 -0.001357( 10) 5 0.002776( 24) 4 0.008673( 37) 0 12 H 10 -0.000196( 11) 5 0.001436( 25) 4 0.000278( 38) 0 13 C 11 -0.000476( 12) 10 -0.007210( 26) 5 -0.001462( 39) 0 14 H 11 0.000103( 13) 10 0.000399( 27) 5 -0.000435( 40) 0 15 H 13 -0.000155( 14) 11 0.000351( 28) 10 -0.000390( 41) 0 16 H 13 -0.000035( 15) 11 -0.000300( 29) 10 -0.000529( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012450700 RMS 0.003413625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 52 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.01024 0.38781 B3 0.00610 0.00214 0.50980 B4 0.00790 -0.00099 0.05231 0.59366 B5 0.00405 0.00167 -0.00288 -0.00974 0.39005 B6 -0.00043 -0.00212 0.00176 0.01407 0.00677 B7 0.00069 -0.00140 0.00896 0.00950 0.00011 B8 0.00084 0.00039 -0.00059 0.00449 -0.00838 B9 -0.00390 0.00216 -0.03165 0.05117 0.02934 B10 0.00465 -0.00059 -0.01458 -0.00024 -0.00976 B11 -0.00045 0.00328 -0.00594 -0.00321 -0.00042 B12 -0.00229 0.00043 -0.03862 -0.02088 -0.00308 B13 -0.00006 -0.00166 0.00271 0.00398 -0.00055 B14 0.00383 -0.00128 -0.00632 0.00058 -0.00021 B15 -0.00825 0.00591 0.00406 0.00566 0.00353 A1 0.00436 0.02019 -0.02262 -0.03118 -0.00376 A2 -0.01192 0.01547 0.01508 -0.01540 0.00087 A3 0.01798 -0.01034 0.07346 0.17619 0.00268 A4 -0.00162 0.00247 0.00023 0.03123 0.00314 A5 0.00097 0.00035 0.01201 0.03304 -0.01906 A6 -0.00133 0.00443 0.04101 -0.03787 -0.00373 A7 0.01946 0.00167 -0.02063 -0.01029 -0.06308 A8 -0.00966 -0.00556 -0.04679 0.30157 0.14075 A9 -0.00479 0.00735 -0.12441 0.13972 0.06410 A10 0.00183 -0.00062 0.00751 -0.00777 -0.00138 A11 0.00224 0.00022 -0.07537 0.00894 0.01089 A12 0.00105 -0.00095 -0.00080 0.00259 0.00079 A13 0.00311 -0.00294 0.01552 -0.00647 -0.00130 A14 -0.00157 0.00191 0.00258 -0.00035 -0.00300 D1 0.00612 0.00104 0.01240 -0.01444 0.00274 D2 -0.00821 0.00222 0.00026 -0.04661 -0.00534 D3 -0.00156 0.00176 -0.00979 0.01674 0.01637 D4 0.00067 0.00078 0.00556 -0.00622 -0.00772 D5 -0.00050 0.00045 -0.00317 0.01077 0.00184 D6 -0.01504 0.00940 0.00502 -0.02698 0.03692 D7 0.01043 -0.00883 0.02510 0.12692 -0.01258 D8 -0.00756 0.00135 0.06988 -0.09179 -0.00204 D9 -0.00150 0.00160 -0.00233 -0.00470 -0.00084 D10 0.00028 -0.00119 -0.03242 0.00918 0.04001 D11 0.00100 -0.00167 0.00223 -0.00145 -0.00052 D12 0.00225 -0.00243 0.02698 0.02496 0.00222 D13 0.00198 -0.00150 0.00711 -0.03697 -0.00230 B6 B7 B8 B9 B10 B6 0.39199 B7 0.00090 0.38816 B8 0.00316 -0.00255 0.14689 B9 -0.00883 -0.00042 -0.06572 0.23727 B10 0.00796 0.00284 -0.00138 0.06166 0.59986 B11 0.00072 0.00034 0.00546 0.00540 0.00076 B12 -0.00008 0.00147 -0.00007 -0.03325 0.04563 B13 -0.00004 -0.00103 -0.00347 0.00271 0.00997 B14 0.00060 0.00038 -0.00158 0.00797 0.00353 B15 -0.00119 0.00022 0.00566 -0.01245 0.00430 A1 -0.00080 0.00212 -0.00314 -0.00654 -0.01028 A2 -0.00166 0.00800 -0.00272 -0.00548 -0.00405 A3 0.01016 -0.02083 0.01086 0.07900 0.01347 A4 -0.01976 0.00432 -0.00466 -0.00736 -0.01074 A5 0.00248 -0.00201 -0.00391 -0.00788 -0.00879 A6 0.00088 0.00109 0.00038 -0.00328 0.00000 A7 0.03003 0.01650 0.97914 -0.31560 0.00699 A8 -0.04520 -0.02321 -0.91545 0.79889 0.13920 A9 -0.01002 -0.01135 0.06760 0.51146 0.25926 A10 0.00095 0.00157 0.00194 0.04126 -0.03020 A11 0.00136 0.00047 0.00864 0.08692 0.21428 A12 -0.00003 0.00062 -0.00153 0.00221 0.04258 A13 0.00038 0.00117 -0.00243 -0.00689 -0.01103 A14 0.00096 -0.00059 -0.00237 -0.00629 -0.00254 D1 0.00134 -0.00006 -0.00160 -0.00586 0.02594 D2 -0.00006 -0.00157 -0.00169 0.01222 -0.01311 D3 0.00845 0.00015 0.00597 -0.04215 0.00786 D4 -0.00886 -0.00133 -0.00394 0.02546 0.00207 D5 -0.00088 0.00576 0.00002 -0.00049 0.00022 D6 -0.01645 -0.00522 -0.06174 0.03878 0.03599 D7 0.00956 0.00074 0.08962 0.19472 -0.03652 D8 -0.00456 -0.00166 -0.00179 -0.01594 -0.09505 D9 -0.00034 -0.00169 -0.00463 0.00148 0.03076 D10 -0.01133 -0.00530 0.04179 0.20119 0.10993 D11 -0.00008 0.00073 0.00761 -0.00854 0.00012 D12 0.00090 0.00129 -0.00203 -0.00504 -0.01483 D13 -0.00167 0.00003 -0.00026 0.01664 -0.03153 B11 B12 B13 B14 B15 B11 0.39720 B12 -0.00385 0.51681 B13 0.00015 0.00784 0.38713 B14 -0.00133 0.00030 0.00187 0.39079 B15 0.00240 0.00560 -0.00043 0.00827 0.38108 A1 -0.00176 0.02168 -0.00012 -0.00124 0.00262 A2 -0.00222 0.00690 0.00029 -0.00264 0.00749 A3 0.00014 -0.08393 0.00353 0.00500 0.00565 A4 0.00170 0.00405 -0.00172 -0.00017 -0.00028 A5 -0.00049 0.00487 -0.00005 -0.00056 0.00011 A6 0.00030 -0.00015 -0.00026 -0.00056 0.00091 A7 0.01648 -0.01057 0.02524 -0.00005 -0.00201 A8 0.01722 -0.14291 -0.03100 0.03082 -0.00246 A9 0.04194 -0.08599 -0.01135 0.03945 -0.02012 A10 -0.01426 0.00840 -0.00162 0.00063 -0.00144 A11 -0.00021 0.02899 -0.02244 0.01914 -0.01247 A12 0.00362 -0.04041 0.00206 0.00099 -0.00367 A13 -0.00259 0.04499 -0.00099 0.00014 -0.01304 A14 0.00218 0.04443 0.00465 -0.01763 0.00077 D1 -0.00237 0.02522 0.00120 0.00084 -0.00248 D2 0.00032 0.03689 -0.00061 0.00080 -0.00517 D3 0.00079 -0.00728 -0.00151 -0.00016 -0.00108 D4 0.00220 0.00292 -0.00108 0.00090 0.00051 D5 0.00226 -0.00153 -0.00060 0.00027 0.00064 D6 -0.03217 0.02021 -0.00646 0.00936 -0.01573 D7 0.05378 -0.05580 0.00373 0.00712 0.00395 D8 -0.01652 0.08481 -0.00937 -0.00225 -0.00376 D9 0.00197 -0.00421 0.00256 0.00086 -0.00045 D10 0.02563 0.02517 0.00028 0.01524 -0.00475 D11 -0.00216 -0.00841 -0.00528 0.00020 -0.00081 D12 -0.00502 -0.00631 0.00243 0.00706 0.01189 D13 0.00028 0.00688 -0.00254 -0.01311 -0.00767 A1 A2 A3 A4 A5 A1 0.26032 A2 0.11673 0.28453 A3 -0.07186 -0.02335 0.79172 A4 0.00011 0.00063 -0.03614 0.26612 A5 -0.00403 -0.00435 0.02225 0.09239 0.26332 A6 0.00486 0.02335 0.13760 -0.02195 0.00615 A7 0.00204 -0.00943 0.00775 -0.00443 -0.00766 A8 -0.10923 -0.03945 0.75568 -0.02009 -0.02396 A9 -0.08144 -0.05702 0.50359 -0.03544 -0.05117 A10 -0.00437 -0.00392 0.01196 -0.00513 0.00159 A11 -0.01589 0.00707 0.13303 -0.01567 -0.01553 A12 -0.00006 0.00109 0.00516 -0.00164 -0.00007 A13 -0.00136 -0.00280 -0.01764 0.00071 0.00071 A14 0.00003 0.00048 0.00719 -0.00070 -0.00041 D1 -0.02753 -0.05805 -0.07484 -0.00535 -0.00137 D2 0.03890 -0.03086 -0.14024 0.00049 0.00101 D3 0.00384 0.00346 -0.01287 -0.01245 -0.05078 D4 -0.00593 -0.00215 0.00472 0.04874 0.01821 D5 0.00468 -0.01074 -0.02976 -0.00467 0.00407 D6 -0.00163 -0.00164 -0.00682 0.00333 0.00596 D7 -0.03572 -0.05946 0.22381 -0.03753 -0.00297 D8 0.02303 -0.04056 -0.31163 0.01169 0.00634 D9 -0.00148 -0.00160 0.00677 0.00033 0.00083 D10 -0.03078 -0.04485 0.05558 -0.01964 -0.02256 D11 0.00042 0.00116 -0.00019 0.00115 0.00031 D12 -0.00472 0.00005 0.00605 -0.00337 -0.00234 D13 0.00652 -0.00276 -0.06463 0.00586 0.00480 A6 A7 A8 A9 A10 A6 0.29828 A7 -0.00216 10.20535 A8 -0.00534 -9.94505 12.84279 A9 -0.01103 0.17237 2.48878 3.20676 A10 -0.00110 -0.03501 0.08171 0.08673 0.19610 A11 -0.00503 0.07085 0.42503 0.76015 0.01294 A12 0.00025 -0.00799 0.01294 -0.00212 -0.00553 A13 0.00086 0.01164 -0.07257 -0.09401 -0.00159 A14 -0.00052 -0.01256 -0.02840 -0.03334 -0.00236 D1 -0.00083 -0.02836 -0.08157 -0.01324 0.00099 D2 0.00134 0.00414 -0.14886 -0.02347 -0.00285 D3 -0.00893 0.00709 0.01864 -0.02975 -0.00763 D4 -0.00455 -0.00801 -0.01172 0.04079 -0.00641 D5 -0.02725 0.00090 0.00289 0.00457 0.00059 D6 -0.00180 -0.41902 0.44476 -0.07233 0.06622 D7 -0.00154 0.58434 0.67241 1.28784 -0.02965 D8 0.00459 0.19939 -0.48553 -0.29308 0.04153 D9 0.00004 -0.13938 0.19966 0.01323 -0.00488 D10 -0.00322 0.14495 1.07993 1.32235 0.00951 D11 -0.00019 -0.02569 0.01658 -0.01386 -0.02673 D12 0.00052 -0.03430 0.01345 -0.10948 0.00162 D13 0.00138 0.04332 -0.02537 -0.01737 0.00078 A11 A12 A13 A14 D1 A11 0.79289 A12 0.14354 0.29837 A13 -0.01226 0.00572 0.26252 A14 -0.01447 -0.02223 0.09016 0.26321 D1 0.00410 0.00009 -0.00157 0.00060 0.15954 D2 -0.06476 -0.00258 0.00338 -0.00216 0.10330 D3 -0.00691 -0.00140 0.00214 0.00269 -0.00080 D4 0.01022 0.00029 -0.00261 -0.00221 0.00209 D5 -0.00016 0.00036 -0.00013 -0.00072 0.01733 D6 0.04604 -0.00758 0.01196 0.00069 0.00066 D7 0.00441 0.00662 -0.03279 -0.03860 -0.01069 D8 -0.28616 -0.03126 0.03236 -0.04187 0.04351 D9 0.00571 0.01799 0.00010 0.00029 -0.00003 D10 0.18693 -0.03027 -0.01874 -0.05441 0.00763 D11 0.02858 0.02709 -0.00392 0.00452 -0.00077 D12 -0.08470 0.00560 -0.02193 -0.05114 0.00268 D13 -0.04489 0.00697 0.05557 0.01386 -0.00553 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00172 0.15181 D4 -0.00389 -0.03157 0.13668 D5 0.03666 -0.01991 -0.01530 0.09904 D6 0.00195 0.00232 -0.00449 0.00055 0.93803 D7 0.12221 -0.10531 -0.04593 -0.00251 -0.92944 D8 0.19683 -0.00440 0.00008 -0.00358 0.26154 D9 -0.00082 0.00089 -0.00439 -0.00086 0.23344 D10 0.05031 -0.01333 0.01500 0.00008 0.02120 D11 0.00054 -0.00005 -0.00029 -0.00174 0.00236 D12 -0.00309 0.00030 0.00184 0.00020 -0.00615 D13 0.02160 0.00126 -0.00454 -0.00105 0.00462 D7 D8 D9 D10 D11 D7 2.07547 D8 0.05475 0.97495 D9 -0.20634 -0.13808 0.26645 D10 0.73353 0.31027 0.02969 1.10419 D11 -0.00349 0.00121 0.00313 -0.06304 0.09907 D12 0.00677 0.03965 -0.00340 0.00093 -0.01599 D13 0.05535 0.15479 0.00232 0.16070 -0.01852 D12 D13 D12 0.14491 D13 -0.04534 0.17481 ANGLE THETA= 151.74946 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 95 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04905 -0.00005 0.00000 -0.00009 -0.00009 2.04896 B2 2.04847 -0.00021 0.00000 -0.00041 -0.00041 2.04806 B3 2.84687 0.00001 0.00000 0.00001 0.00001 2.84688 B4 2.48780 -0.00005 0.00000 -0.00002 -0.00002 2.48778 B5 2.02547 0.00007 0.00000 0.00010 0.00010 2.02556 B6 2.02923 0.00009 0.00000 0.00019 0.00019 2.02942 B7 2.03329 0.00004 0.00000 0.00008 0.00008 2.03337 B8 6.39824 -0.00051 0.00000 -0.00114 -0.00114 6.39710 B9 5.47842 0.00008 0.00000 0.00001 0.00001 5.47843 B10 2.48768 0.00011 0.00000 0.00011 0.00011 2.48779 B11 2.02535 0.00014 0.00000 0.00026 0.00026 2.02561 B12 2.84685 0.00004 0.00000 0.00002 0.00002 2.84688 B13 2.03333 0.00001 0.00000 0.00004 0.00004 2.03337 B14 2.04895 -0.00001 0.00000 -0.00001 -0.00001 2.04894 B15 2.04830 -0.00014 0.00000 -0.00026 -0.00026 2.04803 A1 1.88375 0.00000 0.00000 0.00002 0.00002 1.88377 A2 1.92908 0.00000 0.00000 0.00000 0.00000 1.92907 A3 2.15342 -0.00006 0.00000 -0.00001 -0.00001 2.15341 A4 2.12705 0.00000 0.00000 -0.00002 -0.00002 2.12703 A5 2.12930 0.00001 0.00000 0.00000 0.00000 2.12930 A6 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 A7 1.80078 -0.00070 0.00000 -0.00022 -0.00022 1.80056 A8 1.49401 0.00027 0.00000 0.00005 0.00005 1.49406 A9 1.49404 -0.00007 0.00000 -0.00002 -0.00002 1.49402 A10 1.34252 0.00000 0.00000 0.00002 0.00002 1.34253 A11 2.15344 0.00005 0.00000 0.00003 0.00003 2.15346 A12 2.09184 -0.00002 0.00000 -0.00003 -0.00003 2.09181 A13 1.93320 0.00001 0.00000 0.00000 0.00000 1.93320 A14 1.92906 0.00001 0.00000 0.00001 0.00001 1.92907 D1 2.11656 0.00000 0.00000 -0.00001 -0.00001 2.11654 D2 0.62689 -0.00001 0.00000 -0.00002 -0.00002 0.62687 D3 -0.09092 -0.00002 0.00000 -0.00007 -0.00007 -0.09100 D4 3.04853 -0.00001 0.00000 -0.00006 -0.00006 3.04848 D5 3.03886 -0.00002 0.00000 -0.00007 -0.00007 3.03879 D6 1.14368 -0.00003 0.00000 -0.00007 -0.00007 1.14361 D7 1.15924 -0.00004 0.00000 -0.00001 -0.00001 1.15923 D8 -0.95787 0.00009 0.00000 0.00007 0.00007 -0.95781 D9 1.20942 -0.00006 0.00000 -0.00011 -0.00011 1.20930 D10 1.15927 -0.00006 0.00000 -0.00005 -0.00005 1.15922 D11 -1.87632 -0.00001 0.00000 0.00004 0.00004 -1.87628 D12 -3.56927 -0.00001 0.00000 -0.00008 -0.00008 -3.56935 D13 0.62681 0.00001 0.00000 0.00006 0.00006 0.62687 Item Value Threshold Pt 52 Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in energy=-8.151499D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084261( 1) 3 3 H 1 1.083785( 2) 2 107.932( 16) 4 4 C 1 1.506503( 3) 3 110.528( 17) 2 121.269( 30) 0 5 5 C 4 1.316479( 4) 1 123.382( 18) 3 35.917( 31) 0 6 6 H 5 1.071882( 5) 4 121.870( 19) 1 -5.214( 32) 0 7 7 H 5 1.073923( 6) 4 122.000( 20) 1 174.665( 33) 0 8 8 H 4 1.076010( 7) 1 116.502( 21) 5 174.110( 34) 0 9 9 H 5 3.385198( 8) 4 103.164( 22) 1 65.524( 35) 0 10 10 C 5 2.899062( 9) 4 85.603( 23) 1 66.419( 36) 0 11 11 C 10 1.316482( 10) 5 85.601( 24) 4 -54.878( 37) 0 12 12 H 10 1.071909( 11) 5 76.921( 25) 4 69.288( 38) 0 13 13 C 11 1.506502( 12) 10 123.384( 26) 5 66.419( 39) 0 14 14 H 11 1.076011( 13) 10 119.852( 27) 5 -107.503( 40) 0 15 15 H 13 1.084250( 14) 11 110.764( 28) 10 -204.509( 41) 0 16 16 H 13 1.083773( 15) 11 110.528( 29) 10 35.917( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084261 3 1 0 1.031137 0.000000 -0.333687 4 6 0 -0.728081 1.205903 -0.534085 5 6 0 -0.504502 1.717831 -1.726166 6 1 0 0.275882 1.350491 -2.362558 7 1 0 -1.093684 2.525560 -2.118275 8 1 0 -1.529440 1.590480 0.072317 9 1 0 -1.539137 -0.730185 -3.822905 10 6 0 -1.605763 -0.760196 -2.751431 11 6 0 -0.692460 -1.353829 -2.012106 12 1 0 -2.458578 -0.276858 -2.317747 13 6 0 -0.691954 -1.315765 -0.506084 14 1 0 0.158013 -1.817120 -2.480995 15 1 0 -0.159794 -2.168788 -0.100185 16 1 0 -1.706116 -1.342956 -0.124902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084261 0.000000 3 H 1.083785 1.753232 0.000000 4 C 1.506503 2.145542 2.142244 0.000000 5 C 2.486989 3.332262 2.692235 1.316479 0.000000 6 H 2.735254 3.712209 2.551578 2.090971 1.071882 7 H 3.472993 4.222657 3.752075 2.093995 1.073923 8 H 2.207724 2.427519 3.041549 1.076010 2.073947 9 H 4.185298 5.194458 4.394783 3.901613 3.385198 10 C 3.275171 4.227163 3.657407 3.090710 2.899062 11 C 2.522087 3.449615 2.760566 2.956017 3.090660 12 H 3.390163 4.206533 4.023836 2.893898 2.854324 13 C 1.570401 2.176979 2.174856 2.522082 3.275125 14 H 3.079323 4.004741 2.945370 3.703281 3.674857 15 H 2.176973 2.476306 2.485253 3.449603 4.227109 16 H 2.174848 2.485244 3.056088 2.760555 3.657368 6 7 8 9 10 6 H 0.000000 7 H 1.821036 0.000000 8 H 3.040624 2.421352 0.000000 9 H 3.123479 3.701900 4.534130 0.000000 10 C 2.854261 3.385159 3.674922 1.073963 0.000000 11 C 2.893759 3.901526 3.703283 2.093989 1.316482 12 H 3.182380 3.123503 3.172168 1.821093 1.071909 13 C 3.390002 4.185250 3.079316 3.473028 2.487023 14 H 3.172015 4.534003 4.580244 2.421253 2.073917 15 H 4.206360 5.194395 4.004720 4.222655 3.332276 16 H 4.023689 4.394772 2.945362 3.752146 2.692273 11 12 13 14 15 11 C 0.000000 12 H 2.091042 0.000000 13 C 1.506502 2.735399 0.000000 14 H 1.076011 3.040659 2.207730 0.000000 15 H 2.145538 3.712329 1.084250 2.427536 0.000000 16 H 2.142232 2.551732 1.083773 3.041543 1.753203 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9322 H2-C1-C4=110.764 H3-C1-C4=110.5278 C1-C4-C5=123.3816 C4-C5-H6=121.87 C4-C5-H7=121.9999 H6-C5-H7=116.1301 C1-C4-H8=116.5022 C5-C4-H8=119.8553 C4-C5-H9=103.1643 H6-C5-H9= 66.8557 H7-C5-H9= 98.6314 C4-C5-C10= 85.6031 H6-C5-C10= 76.9183 H7-C5-C10=107.7801 H9-C5-C10= 17.5836 C5-C10-C11= 85.6008 C5-C10-H12= 76.9215 C11-C10-H12=121.8744 C10-C11-C13=123.3843 C10-C11-H14=119.852 C13-C11-H14=116.5028 C11-C13-H15=110.7644 C11-C13-H16=110.5276 H15-C13-H16=107.9313 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756266 1.207429 -0.211486 2 1 0 -1.226321 2.106215 0.171731 3 1 0 -0.813812 1.236068 -1.293363 4 6 0 -1.442594 -0.023128 0.321651 5 6 0 -1.419904 -1.188056 -0.291164 6 1 0 -0.973954 -1.310237 -1.258187 7 1 0 -1.844809 -2.070839 0.148678 8 1 0 -1.886589 0.059804 1.298272 9 1 0 1.845120 -2.070615 -0.148790 10 6 0 1.420070 -1.187910 0.291165 11 6 0 1.442580 -0.022964 -0.321632 12 1 0 0.974178 -1.310253 1.258223 13 6 0 0.756103 1.207519 0.211480 14 1 0 1.886562 0.059989 -1.298258 15 1 0 1.226050 2.106350 -0.171732 16 1 0 0.813645 1.236181 1.293345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6514820 3.4140448 2.2421672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3139799154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.681406863 A.U. after 12 cycles Convg = 0.9947D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461917 0.000079097 -0.001779246 2 1 0.000251320 -0.000047402 -0.000154128 3 1 -0.000047311 -0.000020412 -0.000324867 4 6 0.000784175 0.002016632 0.001606778 5 6 0.002366166 0.007828138 0.004492049 6 1 0.000136080 0.000738136 0.000204511 7 1 0.000369597 0.000949910 0.000724963 8 1 0.000130387 0.000074229 0.000289617 9 1 -0.000222877 -0.001194961 -0.000265667 10 6 -0.001953442 -0.008495386 -0.003338541 11 6 -0.000427809 -0.002590879 -0.000602760 12 1 -0.000199656 -0.000614716 -0.000441381 13 6 -0.001276531 0.001231716 -0.000507243 14 1 0.000015651 -0.000305881 0.000117518 15 1 -0.000263956 0.000070391 0.000104272 16 1 -0.000123712 0.000281387 -0.000125874 ------------------------------------------------------------------- Cartesian Forces: Max 0.008495386 RMS 0.002043484 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000154( 1) 3 H 1 0.000055( 2) 2 -0.000515( 16) 4 C 1 -0.000488( 3) 3 -0.000601( 17) 2 0.000092( 30) 0 5 C 4 -0.001414( 4) 1 -0.007561( 18) 3 -0.000916( 31) 0 6 H 5 -0.000275( 5) 4 0.000645( 19) 1 -0.001125( 32) 0 7 H 5 0.000247( 6) 4 -0.000850( 20) 1 0.001983( 33) 0 8 H 4 0.000093( 7) 1 -0.000335( 21) 5 0.000484( 34) 0 9 H 5 0.001097( 8) 4 -0.003362( 22) 1 -0.001636( 35) 0 10 C 5 0.012212( 9) 4 0.003801( 23) 1 -0.001121( 36) 0 11 C 10 -0.001418( 10) 5 0.002754( 24) 4 0.008718( 37) 0 12 H 10 -0.000297( 11) 5 0.001435( 25) 4 0.000295( 38) 0 13 C 11 -0.000489( 12) 10 -0.007209( 26) 5 -0.001458( 39) 0 14 H 11 0.000093( 13) 10 0.000395( 27) 5 -0.000436( 40) 0 15 H 13 -0.000146( 14) 11 0.000345( 28) 10 -0.000362( 41) 0 16 H 13 0.000064( 15) 11 -0.000309( 29) 10 -0.000554( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012211621 RMS 0.003050974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 52 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38286 B2 0.00917 0.38443 B3 0.00627 0.00284 0.50979 B4 0.00780 -0.00129 0.05237 0.59363 B5 0.00476 0.00431 -0.00311 -0.00951 0.38875 B6 -0.00028 -0.00195 0.00147 0.01409 0.00601 B7 0.00084 -0.00097 0.00883 0.00954 -0.00033 B8 -0.00068 -0.00295 0.00130 0.00416 -0.00291 B9 -0.00431 -0.00095 -0.03247 0.05092 0.02823 B10 0.00484 -0.00020 -0.01483 -0.00020 -0.01046 B11 -0.00019 0.00371 -0.00635 -0.00316 -0.00151 B12 -0.00205 0.00131 -0.03870 -0.02080 -0.00352 B13 0.00002 -0.00142 0.00266 0.00400 -0.00073 B14 0.00382 -0.00125 -0.00629 0.00058 -0.00014 B15 -0.00897 0.00359 0.00452 0.00545 0.00529 A1 0.00439 0.02035 -0.02260 -0.03117 -0.00377 A2 -0.01185 0.01579 0.01508 -0.01537 0.00078 A3 0.01768 -0.01147 0.07352 0.17609 0.00315 A4 -0.00152 0.00296 0.00025 0.03127 0.00306 A5 0.00119 0.00128 0.01200 0.03312 -0.01934 A6 -0.00128 0.00464 0.04100 -0.03786 -0.00380 A7 0.00792 -0.01952 -0.00385 -0.01252 -0.01674 A8 -0.00071 0.00518 -0.06322 0.30289 0.09819 A9 -0.00733 -0.00302 -0.12417 0.13883 0.06761 A10 0.00191 -0.00029 0.00749 -0.00774 -0.00151 A11 0.00218 0.00000 -0.07536 0.00892 0.01098 A12 0.00109 -0.00083 -0.00082 0.00260 0.00071 A13 0.00326 -0.00240 0.01548 -0.00642 -0.00155 A14 -0.00142 0.00246 0.00252 -0.00030 -0.00328 D1 0.00632 0.00186 0.01238 -0.01437 0.00247 D2 -0.00817 0.00240 0.00027 -0.04659 -0.00538 D3 -0.00178 0.00088 -0.00975 0.01667 0.01670 D4 0.00067 0.00077 0.00557 -0.00622 -0.00769 D5 -0.00059 0.00008 -0.00315 0.01074 0.00198 D6 -0.01216 0.02099 0.00464 -0.02597 0.03274 D7 0.00647 -0.02472 0.02564 0.12554 -0.00680 D8 -0.00724 0.00294 0.07001 -0.09165 -0.00219 D9 -0.00134 0.00234 -0.00229 -0.00463 -0.00095 D10 -0.00120 -0.00711 -0.03222 0.00867 0.04217 D11 0.00107 -0.00138 0.00222 -0.00143 -0.00063 D12 0.00263 -0.00072 0.02704 0.02510 0.00186 D13 0.00158 -0.00323 0.00707 -0.03712 -0.00191 B6 B7 B8 B9 B10 B6 0.39250 B7 0.00097 0.38812 B8 0.00096 -0.00254 0.15442 B9 -0.00576 0.00048 -0.08219 0.25097 B10 0.00827 0.00285 -0.00250 0.06388 0.60003 B11 0.00132 0.00039 0.00303 0.00934 0.00110 B12 -0.00033 0.00133 0.00175 -0.03361 0.04540 B13 -0.00005 -0.00106 -0.00321 0.00292 0.00994 B14 0.00052 0.00036 -0.00121 0.00756 0.00348 B15 -0.00104 0.00052 0.00319 -0.01434 0.00459 A1 -0.00090 0.00209 -0.00256 -0.00694 -0.01036 A2 -0.00181 0.00794 -0.00178 -0.00596 -0.00418 A3 0.01055 -0.02063 0.00818 0.07989 0.01382 A4 -0.02003 0.00422 -0.00306 -0.00831 -0.01096 A5 0.00207 -0.00219 -0.00131 -0.00911 -0.00913 A6 0.00078 0.00105 0.00098 -0.00357 -0.00008 A7 0.00647 0.01491 1.07090 -0.47445 -0.00626 A8 -0.01753 -0.01969 -1.03399 0.96853 0.15595 A9 -0.00574 -0.00939 0.04006 0.52335 0.26287 A10 0.00083 0.00151 0.00275 0.04096 -0.03031 A11 0.00144 0.00051 0.00808 0.08713 0.21435 A12 -0.00006 0.00061 -0.00135 0.00223 0.04256 A13 0.00021 0.00108 -0.00125 -0.00720 -0.01118 A14 0.00081 -0.00068 -0.00126 -0.00649 -0.00268 D1 0.00099 -0.00022 0.00062 -0.00685 0.02565 D2 -0.00015 -0.00160 -0.00115 0.01192 -0.01318 D3 0.00878 0.00031 0.00381 -0.04134 0.00814 D4 -0.00887 -0.00133 -0.00388 0.02537 0.00206 D5 -0.00075 0.00582 -0.00087 -0.00017 0.00034 D6 -0.02101 -0.00737 -0.03197 0.02675 0.03210 D7 0.01578 0.00368 0.04895 0.21103 -0.03120 D8 -0.00553 -0.00201 0.00389 -0.01958 -0.09581 D9 -0.00077 -0.00185 -0.00212 -0.00004 0.03043 D10 -0.00901 -0.00420 0.02664 0.20726 0.11191 D11 -0.00019 0.00068 0.00832 -0.00880 0.00003 D12 0.00000 0.00093 0.00336 -0.00805 -0.01555 D13 -0.00080 0.00038 -0.00559 0.01954 -0.03082 B11 B12 B13 B14 B15 B11 0.39790 B12 -0.00421 0.51667 B13 0.00011 0.00778 0.38711 B14 -0.00142 0.00033 0.00187 0.39080 B15 0.00275 0.00619 -0.00027 0.00828 0.37951 A1 -0.00190 0.02168 -0.00013 -0.00123 0.00271 A2 -0.00243 0.00687 0.00026 -0.00262 0.00770 A3 0.00070 -0.08377 0.00361 0.00496 0.00490 A4 0.00134 0.00402 -0.00175 -0.00014 0.00003 A5 -0.00106 0.00478 -0.00011 -0.00051 0.00071 A6 0.00017 -0.00017 -0.00027 -0.00055 0.00105 A7 -0.01057 0.00489 0.02694 0.00369 -0.01846 A8 0.04998 -0.15709 -0.03198 0.02662 0.00716 A9 0.04786 -0.08481 -0.01064 0.03897 -0.02689 A10 -0.01443 0.00835 -0.00165 0.00065 -0.00123 A11 -0.00009 0.02902 -0.02242 0.01914 -0.01262 A12 0.00359 -0.04044 0.00206 0.00099 -0.00359 A13 -0.00283 0.04490 -0.00103 0.00015 -0.01268 A14 0.00196 0.04433 0.00461 -0.01762 0.00113 D1 -0.00285 0.02513 0.00114 0.00088 -0.00195 D2 0.00020 0.03688 -0.00063 0.00082 -0.00506 D3 0.00125 -0.00717 -0.00145 -0.00020 -0.00166 D4 0.00219 0.00293 -0.00108 0.00090 0.00050 D5 0.00244 -0.00148 -0.00058 0.00026 0.00040 D6 -0.03852 0.01880 -0.00726 0.00986 -0.00815 D7 0.06244 -0.05386 0.00483 0.00644 -0.00645 D8 -0.01781 0.08475 -0.00948 -0.00213 -0.00275 D9 0.00140 -0.00425 0.00251 0.00091 0.00003 D10 0.02885 0.02589 0.00069 0.01498 -0.00862 D11 -0.00231 -0.00845 -0.00530 0.00021 -0.00062 D12 -0.00622 -0.00643 0.00232 0.00717 0.01299 D13 0.00147 0.00701 -0.00242 -0.01322 -0.00878 A1 A2 A3 A4 A5 A1 0.26033 A2 0.11674 0.28453 A3 -0.07187 -0.02333 0.79157 A4 0.00014 0.00065 -0.03614 0.26617 A5 -0.00400 -0.00434 0.02231 0.09243 0.26333 A6 0.00486 0.02335 0.13761 -0.02194 0.00615 A7 0.00752 -0.00094 -0.01558 0.01028 0.01571 A8 -0.11489 -0.04790 0.77790 -0.03502 -0.04703 A9 -0.08165 -0.05703 0.50263 -0.03576 -0.05101 A10 -0.00437 -0.00392 0.01200 -0.00513 0.00158 A11 -0.01589 0.00707 0.13300 -0.01567 -0.01552 A12 -0.00006 0.00108 0.00519 -0.00165 -0.00009 A13 -0.00136 -0.00282 -0.01756 0.00070 0.00066 A14 0.00002 0.00046 0.00730 -0.00072 -0.00048 D1 -0.02751 -0.05805 -0.07477 -0.00532 -0.00138 D2 0.03890 -0.03085 -0.14024 0.00051 0.00102 D3 0.00383 0.00347 -0.01297 -0.01246 -0.05075 D4 -0.00593 -0.00215 0.00470 0.04874 0.01822 D5 0.00467 -0.01074 -0.02981 -0.00468 0.00409 D6 -0.00143 -0.00168 -0.00559 0.00358 0.00562 D7 -0.03599 -0.05940 0.22211 -0.03786 -0.00249 D8 0.02312 -0.04047 -0.31170 0.01189 0.00655 D9 -0.00144 -0.00157 0.00676 0.00041 0.00090 D10 -0.03088 -0.04483 0.05495 -0.01977 -0.02238 D11 0.00043 0.00116 -0.00015 0.00115 0.00030 D12 -0.00465 0.00010 0.00609 -0.00323 -0.00223 D13 0.00646 -0.00280 -0.06468 0.00573 0.00471 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00329 11.24489 A8 -0.01073 -11.22150 14.34903 A9 -0.01100 -0.07274 2.72829 3.20270 A10 -0.00111 -0.02788 0.07484 0.08695 0.19609 A11 -0.00503 0.06592 0.42977 0.76000 0.01295 A12 0.00024 -0.00652 0.01173 -0.00187 -0.00554 A13 0.00085 0.02180 -0.08206 -0.09341 -0.00161 A14 -0.00053 -0.00320 -0.03694 -0.03257 -0.00239 D1 -0.00083 -0.00855 -0.10099 -0.01298 0.00098 D2 0.00135 0.00906 -0.15381 -0.02354 -0.00285 D3 -0.00892 -0.01190 0.03692 -0.03034 -0.00760 D4 -0.00455 -0.00733 -0.01252 0.04066 -0.00641 D5 -0.02725 -0.00692 0.01039 0.00430 0.00060 D6 -0.00187 -0.15566 0.18921 -0.06617 0.06592 D7 -0.00144 0.22478 1.02105 1.27916 -0.02924 D8 0.00464 0.25217 -0.53969 -0.29481 0.04156 D9 0.00006 -0.11621 0.17608 0.01266 -0.00487 D10 -0.00318 0.01108 1.20971 1.31910 0.00967 D11 -0.00019 -0.01946 0.01059 -0.01365 -0.02674 D12 0.00055 0.01497 -0.03617 -0.11016 0.00162 D13 0.00136 -0.00522 0.02336 -0.01686 0.00079 A11 A12 A13 A14 D1 A11 0.79288 A12 0.14354 0.29836 A13 -0.01224 0.00571 0.26247 A14 -0.01445 -0.02225 0.09011 0.26315 D1 0.00411 0.00007 -0.00161 0.00054 0.15952 D2 -0.06476 -0.00259 0.00338 -0.00217 0.10330 D3 -0.00693 -0.00137 0.00220 0.00276 -0.00076 D4 0.01022 0.00029 -0.00260 -0.00220 0.00210 D5 -0.00017 0.00037 -0.00010 -0.00069 0.01735 D6 0.04625 -0.00787 0.01123 -0.00023 0.00024 D7 0.00413 0.00702 -0.03177 -0.03734 -0.01009 D8 -0.28618 -0.03129 0.03236 -0.04191 0.04366 D9 0.00570 0.01797 0.00009 0.00027 0.00002 D10 0.18682 -0.03012 -0.01836 -0.05394 0.00786 D11 0.02859 0.02708 -0.00394 0.00449 -0.00079 D12 -0.08470 0.00556 -0.02198 -0.05122 0.00275 D13 -0.04490 0.00700 0.05562 0.01395 -0.00558 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00172 0.15174 D4 -0.00388 -0.03158 0.13668 D5 0.03666 -0.01994 -0.01530 0.09902 D6 0.00199 0.00310 -0.00436 0.00091 0.92943 D7 0.12217 -0.10640 -0.04612 -0.00300 -0.91741 D8 0.19689 -0.00449 0.00011 -0.00361 0.26308 D9 -0.00080 0.00087 -0.00437 -0.00087 0.23391 D10 0.05030 -0.01374 0.01493 -0.00010 0.02571 D11 0.00054 -0.00002 -0.00029 -0.00173 0.00209 D12 -0.00305 0.00029 0.00187 0.00020 -0.00574 D13 0.02156 0.00125 -0.00457 -0.00106 0.00439 D7 D8 D9 D10 D11 D7 2.05863 D8 0.05269 0.97578 D9 -0.20695 -0.13776 0.26658 D10 0.72723 0.30950 0.02946 1.10183 D11 -0.00311 0.00123 0.00314 -0.06290 0.09906 D12 0.00625 0.04025 -0.00317 0.00074 -0.01599 D13 0.05561 0.15422 0.00211 0.16079 -0.01852 D12 D13 D12 0.14531 D13 -0.04570 0.17514 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.59767 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 95 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04896 0.00000 0.00001 -0.00002 -0.00001 2.04895 B2 2.04806 -0.00001 0.00003 -0.00005 -0.00002 2.04803 B3 2.84688 0.00000 0.00000 0.00000 0.00000 2.84688 B4 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 B5 2.02556 0.00002 -0.00001 0.00005 0.00004 2.02561 B6 2.02942 -0.00001 -0.00001 0.00000 -0.00002 2.02940 B7 2.03337 0.00000 -0.00001 0.00000 0.00000 2.03336 B8 6.39710 0.00004 0.00006 -0.00003 0.00003 6.39713 B9 5.47843 0.00000 -0.00002 -0.00001 -0.00002 5.47841 B10 2.48779 -0.00001 -0.00001 -0.00001 -0.00002 2.48777 B11 2.02561 -0.00001 -0.00002 0.00000 -0.00002 2.02560 B12 2.84688 0.00000 0.00000 0.00000 0.00000 2.84687 B13 2.03337 0.00000 0.00000 0.00001 0.00000 2.03337 B14 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 B15 2.04803 -0.00001 0.00002 -0.00004 -0.00002 2.04801 A1 1.88377 0.00000 0.00000 0.00000 0.00000 1.88377 A2 1.92907 0.00000 0.00000 0.00001 0.00001 1.92908 A3 2.15341 0.00000 0.00000 0.00000 0.00000 2.15341 A4 2.12703 0.00000 0.00000 0.00001 0.00001 2.12704 A5 2.12930 0.00001 0.00000 0.00001 0.00001 2.12931 A6 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 A7 1.80056 0.00006 0.00002 0.00001 0.00003 1.80058 A8 1.49406 -0.00003 0.00000 0.00001 0.00000 1.49406 A9 1.49402 0.00000 0.00000 0.00000 0.00001 1.49402 A10 1.34253 0.00000 0.00000 0.00001 0.00001 1.34254 A11 2.15346 0.00000 0.00000 0.00000 0.00000 2.15346 A12 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A13 1.93320 0.00000 0.00000 0.00001 0.00001 1.93321 A14 1.92907 0.00000 0.00000 0.00001 0.00001 1.92908 D1 2.11654 0.00000 0.00000 0.00001 0.00001 2.11656 D2 0.62687 0.00000 0.00000 0.00000 0.00000 0.62688 D3 -0.09100 -0.00001 0.00000 -0.00004 -0.00004 -0.09103 D4 3.04848 0.00000 0.00000 0.00000 0.00000 3.04848 D5 3.03879 0.00000 0.00000 -0.00002 -0.00002 3.03877 D6 1.14361 0.00002 0.00001 0.00001 0.00001 1.14362 D7 1.15923 -0.00001 0.00000 -0.00001 -0.00001 1.15922 D8 -0.95781 0.00000 0.00000 0.00001 0.00001 -0.95780 D9 1.20930 0.00001 0.00001 0.00001 0.00002 1.20932 D10 1.15922 0.00000 0.00000 -0.00001 -0.00001 1.15922 D11 -1.87628 0.00000 0.00000 0.00001 0.00001 -1.87627 D12 -3.56935 0.00001 0.00001 0.00004 0.00005 -3.56930 D13 0.62687 -0.00001 0.00000 -0.00003 -0.00003 0.62684 Item Value Threshold Pt 52 Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in energy=-5.976130D-09 Optimization completed. -- Optimized point # 52 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0843 -DE/DX = -0.0002 ! ! B2 1.0838 -DE/DX = 0.0001 ! ! B3 1.5065 -DE/DX = -0.0005 ! ! B4 1.3165 -DE/DX = -0.0014 ! ! B5 1.0719 -DE/DX = -0.0003 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.3852 -DE/DX = 0.0011 ! ! B9 2.899 -DE/DX = 0.0122 ! ! B10 1.3165 -DE/DX = -0.0014 ! ! B11 1.0719 -DE/DX = -0.0003 ! ! B12 1.5065 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0843 -DE/DX = -0.0001 ! ! B15 1.0838 -DE/DX = 0.0001 ! ! A1 107.9323 -DE/DX = -0.0005 ! ! A2 110.5281 -DE/DX = -0.0006 ! ! A3 123.3814 -DE/DX = -0.0076 ! ! A4 121.8704 -DE/DX = 0.0006 ! ! A5 122.0006 -DE/DX = -0.0008 ! ! A6 116.5024 -DE/DX = -0.0003 ! ! A7 103.1659 -DE/DX = -0.0034 ! ! A8 85.6034 -DE/DX = 0.0038 ! ! A9 85.6012 -DE/DX = 0.0028 ! ! A10 76.9219 -DE/DX = 0.0014 ! ! A11 123.3844 -DE/DX = -0.0072 ! ! A12 119.852 -DE/DX = 0.0004 ! ! A13 110.7649 -DE/DX = 0.0003 ! ! A14 110.528 -DE/DX = -0.0003 ! ! D1 121.2699 -DE/DX = 0.0001 ! ! D2 35.9175 -DE/DX = -0.0009 ! ! D3 -5.2159 -DE/DX = -0.0011 ! ! D4 174.6651 -DE/DX = 0.002 ! ! D5 174.1088 -DE/DX = 0.0005 ! ! D6 65.5247 -DE/DX = -0.0016 ! ! D7 66.4182 -DE/DX = -0.0011 ! ! D8 -54.8779 -DE/DX = 0.0087 ! ! D9 69.289 -DE/DX = 0.0003 ! ! D10 66.4183 -DE/DX = -0.0015 ! ! D11 -107.5024 -DE/DX = -0.0004 ! ! D12 -204.506 -DE/DX = -0.0004 ! ! D13 35.9151 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.41946 NET REACTION COORDINATE UP TO THIS POINT = 5.19540 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084197( 1) 3 3 H 1 1.083442( 2) 2 107.921( 16) 4 4 C 1 1.506691( 3) 3 110.508( 17) 2 121.201( 30) 0 5 5 C 4 1.316396( 4) 1 123.423( 18) 3 35.635( 31) 0 6 6 H 5 1.072263( 5) 4 121.864( 19) 1 -4.984( 32) 0 7 7 H 5 1.073897( 6) 4 122.001( 20) 1 174.865( 33) 0 8 8 H 4 1.076068( 7) 1 116.484( 21) 5 174.313( 34) 0 9 9 H 5 3.406521( 8) 4 102.765( 22) 1 65.490( 35) 0 10 10 C 5 2.916628( 9) 4 85.355( 23) 1 66.408( 36) 0 11 11 C 10 1.316399( 10) 5 85.352( 24) 4 -54.808( 37) 0 12 12 H 10 1.071980( 11) 5 76.858( 25) 4 69.446( 38) 0 13 13 C 11 1.506682( 12) 10 123.427( 26) 5 66.408( 39) 0 14 14 H 11 1.076077( 13) 10 119.849( 27) 5 -107.722( 40) 0 15 15 H 13 1.084298( 14) 11 110.724( 28) 10 -204.839( 41) 0 16 16 H 13 1.083544( 15) 11 110.508( 29) 10 35.630( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084197 3 1 0 1.030875 0.000000 -0.333382 4 6 0 -0.727190 1.207077 -0.533175 5 6 0 -0.499710 1.723958 -1.722287 6 1 0 0.281627 1.357589 -2.358709 7 1 0 -1.086450 2.534478 -2.112221 8 1 0 -1.529370 1.590520 0.072960 9 1 0 -1.533291 -0.746878 -3.827297 10 6 0 -1.601498 -0.770873 -2.756018 11 6 0 -0.688136 -1.357938 -2.011685 12 1 0 -2.455931 -0.286591 -2.326418 13 6 0 -0.691842 -1.315303 -0.505611 14 1 0 0.164213 -1.822083 -2.476456 15 1 0 -0.161896 -2.168144 -0.096315 16 1 0 -1.707005 -1.340668 -0.127635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084197 0.000000 3 H 1.083442 1.752778 0.000000 4 C 1.506691 2.145165 2.141902 0.000000 5 C 2.487572 3.331380 2.691427 1.316396 0.000000 6 H 2.736032 3.711598 2.550759 2.091157 1.072263 7 H 3.473533 4.221497 3.751121 2.093907 1.073897 8 H 2.207725 2.427205 3.041336 1.076068 2.073865 9 H 4.190109 5.199190 4.397751 3.913947 3.406521 10 C 3.279432 4.231583 3.659617 3.101247 2.916628 11 C 2.522777 3.449929 2.759655 2.960882 3.101184 12 H 3.394989 4.212603 4.026430 2.904361 2.869509 13 C 1.569812 2.176271 2.174267 2.522778 3.279378 14 H 3.078927 4.003149 2.943443 3.707661 3.685644 15 H 2.176312 2.473998 2.485910 3.450003 4.231590 16 H 2.174293 2.485919 3.055439 2.759621 3.659564 6 7 8 9 10 6 H 0.000000 7 H 1.821389 0.000000 8 H 3.040886 2.421209 0.000000 9 H 3.143160 3.729403 4.547027 0.000000 10 C 2.869558 3.406625 3.685716 1.073716 0.000000 11 C 2.904299 3.914035 3.707671 2.093831 1.316399 12 H 3.193524 3.143213 3.184192 1.820925 1.071980 13 C 3.394991 4.190194 3.078962 3.473434 2.487612 14 H 3.184017 4.547136 4.584060 2.421230 2.073868 15 H 4.212592 5.199358 4.003273 4.221486 3.331492 16 H 4.026530 4.397775 2.943409 3.751035 2.691505 11 12 13 14 15 11 C 0.000000 12 H 2.090918 0.000000 13 C 1.506682 2.735982 0.000000 14 H 1.076077 3.040625 2.207688 0.000000 15 H 2.145228 3.711629 1.084298 2.427175 0.000000 16 H 2.141971 2.550807 1.083544 3.041411 1.753015 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9211 H2-C1-C4=110.7243 H3-C1-C4=110.5078 C1-C4-C5=123.4234 C4-C5-H6=121.8638 C4-C5-H7=122.0007 H6-C5-H7=116.1354 C1-C4-H8=116.4836 C5-C4-H8=119.8498 C4-C5-H9=102.7653 H6-C5-H9= 66.8274 H7-C5-H9= 99.0496 C4-C5-C10= 85.3547 H6-C5-C10= 76.8581 H7-C5-C10=108.0899 H9-C5-C10= 17.4344 C5-C10-C11= 85.3518 C5-C10-H12= 76.8577 C11-C10-H12=121.8635 C10-C11-C13=123.4272 C10-C11-H14=119.8491 C13-C11-H14=116.4804 C11-C13-H15=110.7238 C11-C13-H16=110.5078 H15-C13-H16=107.9275 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755825 1.206102 0.211832 2 1 0 1.225392 2.105869 -0.169491 3 1 0 0.812984 1.232939 1.293432 4 6 0 1.444823 -0.022526 -0.322838 5 6 0 1.429088 -1.187345 0.290227 6 1 0 0.983849 -1.311840 1.257704 7 1 0 1.858658 -2.067812 -0.149661 8 1 0 1.887892 0.062606 -1.299754 9 1 0 -1.858724 -2.067622 0.149539 10 6 0 -1.429200 -1.187284 -0.290212 11 6 0 -1.444807 -0.022437 0.322810 12 1 0 -0.984078 -1.311830 -1.257422 13 6 0 -0.755734 1.206147 -0.211839 14 1 0 -1.887851 0.062764 1.299741 15 1 0 -1.225260 2.106018 0.169580 16 1 0 -0.812826 1.232965 -1.293545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6574130 3.3928844 2.2346488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1505436552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.681857524 A.U. after 12 cycles Convg = 0.9868D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260871 0.000092988 -0.001764137 2 1 0.000249249 -0.000037916 -0.000078086 3 1 0.000193867 -0.000020940 -0.000405537 4 6 0.000747236 0.001928953 0.001638535 5 6 0.002408329 0.007437805 0.004141216 6 1 -0.000028894 0.000793873 0.000343469 7 1 0.000329841 0.000903669 0.000697169 8 1 0.000141769 0.000049012 0.000263199 9 1 -0.000155856 -0.001148199 -0.000421026 10 6 -0.001902476 -0.008107770 -0.003051462 11 6 -0.000339438 -0.002571345 -0.000554676 12 1 -0.000201071 -0.000604370 -0.000411593 13 6 -0.001132749 0.001227892 -0.000562498 14 1 -0.000006849 -0.000272213 0.000130383 15 1 -0.000281914 0.000064447 0.000097610 16 1 -0.000281916 0.000264113 -0.000062566 ------------------------------------------------------------------- Cartesian Forces: Max 0.008107770 RMS 0.001948232 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000078( 1) 3 H 1 0.000309( 2) 2 -0.000511( 16) 4 C 1 -0.000483( 3) 3 -0.000594( 17) 2 0.000074( 30) 0 5 C 4 -0.001378( 4) 1 -0.007570( 18) 3 -0.000927( 31) 0 6 H 5 -0.000496( 5) 4 0.000616( 19) 1 -0.001102( 32) 0 7 H 5 0.000249( 6) 4 -0.000837( 20) 1 0.001869( 33) 0 8 H 4 0.000060( 7) 1 -0.000339( 21) 5 0.000447( 34) 0 9 H 5 0.001140( 8) 4 -0.002306( 22) 1 -0.001897( 35) 0 10 C 5 0.011684( 9) 4 0.002689( 23) 1 -0.000662( 36) 0 11 C 10 -0.001382( 10) 5 0.002632( 24) 4 0.008820( 37) 0 12 H 10 -0.000278( 11) 5 0.001406( 25) 4 0.000254( 38) 0 13 C 11 -0.000479( 12) 10 -0.007229( 26) 5 -0.001380( 39) 0 14 H 11 0.000056( 13) 10 0.000381( 27) 5 -0.000406( 40) 0 15 H 13 -0.000152( 14) 11 0.000337( 28) 10 -0.000398( 41) 0 16 H 13 0.000236( 15) 11 -0.000300( 29) 10 -0.000529( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011684252 RMS 0.002952061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 53 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38286 B2 0.00917 0.38443 B3 0.00627 0.00284 0.50979 B4 0.00780 -0.00129 0.05237 0.59363 B5 0.00476 0.00431 -0.00311 -0.00951 0.38875 B6 -0.00028 -0.00195 0.00147 0.01409 0.00601 B7 0.00084 -0.00097 0.00883 0.00954 -0.00033 B8 -0.00068 -0.00295 0.00130 0.00416 -0.00291 B9 -0.00431 -0.00095 -0.03247 0.05092 0.02823 B10 0.00484 -0.00020 -0.01483 -0.00020 -0.01046 B11 -0.00019 0.00371 -0.00635 -0.00316 -0.00151 B12 -0.00205 0.00131 -0.03870 -0.02080 -0.00352 B13 0.00002 -0.00142 0.00266 0.00400 -0.00073 B14 0.00382 -0.00125 -0.00629 0.00058 -0.00014 B15 -0.00897 0.00359 0.00452 0.00545 0.00529 A1 0.00439 0.02035 -0.02260 -0.03117 -0.00377 A2 -0.01185 0.01579 0.01508 -0.01537 0.00078 A3 0.01768 -0.01147 0.07352 0.17609 0.00315 A4 -0.00152 0.00296 0.00025 0.03127 0.00306 A5 0.00119 0.00128 0.01200 0.03312 -0.01934 A6 -0.00128 0.00464 0.04100 -0.03786 -0.00380 A7 0.00792 -0.01952 -0.00385 -0.01252 -0.01674 A8 -0.00071 0.00518 -0.06322 0.30289 0.09819 A9 -0.00733 -0.00302 -0.12417 0.13883 0.06761 A10 0.00191 -0.00029 0.00749 -0.00774 -0.00151 A11 0.00218 0.00000 -0.07536 0.00892 0.01098 A12 0.00109 -0.00083 -0.00082 0.00260 0.00071 A13 0.00326 -0.00240 0.01548 -0.00642 -0.00155 A14 -0.00142 0.00246 0.00252 -0.00030 -0.00328 D1 0.00632 0.00186 0.01238 -0.01437 0.00247 D2 -0.00817 0.00240 0.00027 -0.04659 -0.00538 D3 -0.00178 0.00088 -0.00975 0.01667 0.01670 D4 0.00067 0.00077 0.00557 -0.00622 -0.00769 D5 -0.00059 0.00008 -0.00315 0.01074 0.00198 D6 -0.01216 0.02099 0.00464 -0.02597 0.03274 D7 0.00647 -0.02472 0.02564 0.12554 -0.00680 D8 -0.00724 0.00294 0.07001 -0.09165 -0.00219 D9 -0.00134 0.00234 -0.00229 -0.00463 -0.00095 D10 -0.00120 -0.00711 -0.03222 0.00867 0.04217 D11 0.00107 -0.00138 0.00222 -0.00143 -0.00063 D12 0.00263 -0.00072 0.02704 0.02510 0.00186 D13 0.00158 -0.00323 0.00707 -0.03712 -0.00191 B6 B7 B8 B9 B10 B6 0.39250 B7 0.00097 0.38812 B8 0.00096 -0.00254 0.15442 B9 -0.00576 0.00048 -0.08219 0.25097 B10 0.00827 0.00285 -0.00250 0.06388 0.60003 B11 0.00132 0.00039 0.00303 0.00934 0.00110 B12 -0.00033 0.00133 0.00175 -0.03361 0.04540 B13 -0.00005 -0.00106 -0.00321 0.00292 0.00994 B14 0.00052 0.00036 -0.00121 0.00756 0.00348 B15 -0.00104 0.00052 0.00319 -0.01434 0.00459 A1 -0.00090 0.00209 -0.00256 -0.00694 -0.01036 A2 -0.00181 0.00794 -0.00178 -0.00596 -0.00418 A3 0.01055 -0.02063 0.00818 0.07989 0.01382 A4 -0.02003 0.00422 -0.00306 -0.00831 -0.01096 A5 0.00207 -0.00219 -0.00131 -0.00911 -0.00913 A6 0.00078 0.00105 0.00098 -0.00357 -0.00008 A7 0.00647 0.01491 1.07090 -0.47445 -0.00626 A8 -0.01753 -0.01969 -1.03399 0.96853 0.15595 A9 -0.00574 -0.00939 0.04006 0.52335 0.26287 A10 0.00083 0.00151 0.00275 0.04096 -0.03031 A11 0.00144 0.00051 0.00808 0.08713 0.21435 A12 -0.00006 0.00061 -0.00135 0.00223 0.04256 A13 0.00021 0.00108 -0.00125 -0.00720 -0.01118 A14 0.00081 -0.00068 -0.00126 -0.00649 -0.00268 D1 0.00099 -0.00022 0.00062 -0.00685 0.02565 D2 -0.00015 -0.00160 -0.00115 0.01192 -0.01318 D3 0.00878 0.00031 0.00381 -0.04134 0.00814 D4 -0.00887 -0.00133 -0.00388 0.02537 0.00206 D5 -0.00075 0.00582 -0.00087 -0.00017 0.00034 D6 -0.02101 -0.00737 -0.03197 0.02675 0.03210 D7 0.01578 0.00368 0.04895 0.21103 -0.03120 D8 -0.00553 -0.00201 0.00389 -0.01958 -0.09581 D9 -0.00077 -0.00185 -0.00212 -0.00004 0.03043 D10 -0.00901 -0.00420 0.02664 0.20726 0.11191 D11 -0.00019 0.00068 0.00832 -0.00880 0.00003 D12 0.00000 0.00093 0.00336 -0.00805 -0.01555 D13 -0.00080 0.00038 -0.00559 0.01954 -0.03082 B11 B12 B13 B14 B15 B11 0.39790 B12 -0.00421 0.51667 B13 0.00011 0.00778 0.38711 B14 -0.00142 0.00033 0.00187 0.39080 B15 0.00275 0.00619 -0.00027 0.00828 0.37951 A1 -0.00190 0.02168 -0.00013 -0.00123 0.00271 A2 -0.00243 0.00687 0.00026 -0.00262 0.00770 A3 0.00070 -0.08377 0.00361 0.00496 0.00490 A4 0.00134 0.00402 -0.00175 -0.00014 0.00003 A5 -0.00106 0.00478 -0.00011 -0.00051 0.00071 A6 0.00017 -0.00017 -0.00027 -0.00055 0.00105 A7 -0.01057 0.00489 0.02694 0.00369 -0.01846 A8 0.04998 -0.15709 -0.03198 0.02662 0.00716 A9 0.04786 -0.08481 -0.01064 0.03897 -0.02689 A10 -0.01443 0.00835 -0.00165 0.00065 -0.00123 A11 -0.00009 0.02902 -0.02242 0.01914 -0.01262 A12 0.00359 -0.04044 0.00206 0.00099 -0.00359 A13 -0.00283 0.04490 -0.00103 0.00015 -0.01268 A14 0.00196 0.04433 0.00461 -0.01762 0.00113 D1 -0.00285 0.02513 0.00114 0.00088 -0.00195 D2 0.00020 0.03688 -0.00063 0.00082 -0.00506 D3 0.00125 -0.00717 -0.00145 -0.00020 -0.00166 D4 0.00219 0.00293 -0.00108 0.00090 0.00050 D5 0.00244 -0.00148 -0.00058 0.00026 0.00040 D6 -0.03852 0.01880 -0.00726 0.00986 -0.00815 D7 0.06244 -0.05386 0.00483 0.00644 -0.00645 D8 -0.01781 0.08475 -0.00948 -0.00213 -0.00275 D9 0.00140 -0.00425 0.00251 0.00091 0.00003 D10 0.02885 0.02589 0.00069 0.01498 -0.00862 D11 -0.00231 -0.00845 -0.00530 0.00021 -0.00062 D12 -0.00622 -0.00643 0.00232 0.00717 0.01299 D13 0.00147 0.00701 -0.00242 -0.01322 -0.00878 A1 A2 A3 A4 A5 A1 0.26033 A2 0.11674 0.28453 A3 -0.07187 -0.02333 0.79157 A4 0.00014 0.00065 -0.03614 0.26617 A5 -0.00400 -0.00434 0.02231 0.09243 0.26333 A6 0.00486 0.02335 0.13761 -0.02194 0.00615 A7 0.00752 -0.00094 -0.01558 0.01028 0.01571 A8 -0.11489 -0.04790 0.77790 -0.03502 -0.04703 A9 -0.08165 -0.05703 0.50263 -0.03576 -0.05101 A10 -0.00437 -0.00392 0.01200 -0.00513 0.00158 A11 -0.01589 0.00707 0.13300 -0.01567 -0.01552 A12 -0.00006 0.00108 0.00519 -0.00165 -0.00009 A13 -0.00136 -0.00282 -0.01756 0.00070 0.00066 A14 0.00002 0.00046 0.00730 -0.00072 -0.00048 D1 -0.02751 -0.05805 -0.07477 -0.00532 -0.00138 D2 0.03890 -0.03085 -0.14024 0.00051 0.00102 D3 0.00383 0.00347 -0.01297 -0.01246 -0.05075 D4 -0.00593 -0.00215 0.00470 0.04874 0.01822 D5 0.00467 -0.01074 -0.02981 -0.00468 0.00409 D6 -0.00143 -0.00168 -0.00559 0.00358 0.00562 D7 -0.03599 -0.05940 0.22211 -0.03786 -0.00249 D8 0.02312 -0.04047 -0.31170 0.01189 0.00655 D9 -0.00144 -0.00157 0.00676 0.00041 0.00090 D10 -0.03088 -0.04483 0.05495 -0.01977 -0.02238 D11 0.00043 0.00116 -0.00015 0.00115 0.00030 D12 -0.00465 0.00010 0.00609 -0.00323 -0.00223 D13 0.00646 -0.00280 -0.06468 0.00573 0.00471 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00329 11.24489 A8 -0.01073 -11.22150 14.34903 A9 -0.01100 -0.07274 2.72829 3.20270 A10 -0.00111 -0.02788 0.07484 0.08695 0.19609 A11 -0.00503 0.06592 0.42977 0.76000 0.01295 A12 0.00024 -0.00652 0.01173 -0.00187 -0.00554 A13 0.00085 0.02180 -0.08206 -0.09341 -0.00161 A14 -0.00053 -0.00320 -0.03694 -0.03257 -0.00239 D1 -0.00083 -0.00855 -0.10099 -0.01298 0.00098 D2 0.00135 0.00906 -0.15381 -0.02354 -0.00285 D3 -0.00892 -0.01190 0.03692 -0.03034 -0.00760 D4 -0.00455 -0.00733 -0.01252 0.04066 -0.00641 D5 -0.02725 -0.00692 0.01039 0.00430 0.00060 D6 -0.00187 -0.15566 0.18921 -0.06617 0.06592 D7 -0.00144 0.22478 1.02105 1.27916 -0.02924 D8 0.00464 0.25217 -0.53969 -0.29481 0.04156 D9 0.00006 -0.11621 0.17608 0.01266 -0.00487 D10 -0.00318 0.01108 1.20971 1.31910 0.00967 D11 -0.00019 -0.01946 0.01059 -0.01365 -0.02674 D12 0.00055 0.01497 -0.03617 -0.11016 0.00162 D13 0.00136 -0.00522 0.02336 -0.01686 0.00079 A11 A12 A13 A14 D1 A11 0.79288 A12 0.14354 0.29836 A13 -0.01224 0.00571 0.26247 A14 -0.01445 -0.02225 0.09011 0.26315 D1 0.00411 0.00007 -0.00161 0.00054 0.15952 D2 -0.06476 -0.00259 0.00338 -0.00217 0.10330 D3 -0.00693 -0.00137 0.00220 0.00276 -0.00076 D4 0.01022 0.00029 -0.00260 -0.00220 0.00210 D5 -0.00017 0.00037 -0.00010 -0.00069 0.01735 D6 0.04625 -0.00787 0.01123 -0.00023 0.00024 D7 0.00413 0.00702 -0.03177 -0.03734 -0.01009 D8 -0.28618 -0.03129 0.03236 -0.04191 0.04366 D9 0.00570 0.01797 0.00009 0.00027 0.00002 D10 0.18682 -0.03012 -0.01836 -0.05394 0.00786 D11 0.02859 0.02708 -0.00394 0.00449 -0.00079 D12 -0.08470 0.00556 -0.02198 -0.05122 0.00275 D13 -0.04490 0.00700 0.05562 0.01395 -0.00558 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00172 0.15174 D4 -0.00388 -0.03158 0.13668 D5 0.03666 -0.01994 -0.01530 0.09902 D6 0.00199 0.00310 -0.00436 0.00091 0.92943 D7 0.12217 -0.10640 -0.04612 -0.00300 -0.91741 D8 0.19689 -0.00449 0.00011 -0.00361 0.26308 D9 -0.00080 0.00087 -0.00437 -0.00087 0.23391 D10 0.05030 -0.01374 0.01493 -0.00010 0.02571 D11 0.00054 -0.00002 -0.00029 -0.00173 0.00209 D12 -0.00305 0.00029 0.00187 0.00020 -0.00574 D13 0.02156 0.00125 -0.00457 -0.00106 0.00439 D7 D8 D9 D10 D11 D7 2.05863 D8 0.05269 0.97578 D9 -0.20695 -0.13776 0.26658 D10 0.72723 0.30950 0.02946 1.10183 D11 -0.00311 0.00123 0.00314 -0.06290 0.09906 D12 0.00625 0.04025 -0.00317 0.00074 -0.01599 D13 0.05561 0.15422 0.00211 0.16079 -0.01852 D12 D13 D12 0.14531 D13 -0.04570 0.17514 ANGLE THETA= 144.58012 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 94 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04883 0.00007 0.00000 0.00016 0.00016 2.04899 B2 2.04741 0.00026 0.00000 0.00054 0.00054 2.04795 B3 2.84723 -0.00002 0.00000 -0.00003 -0.00003 2.84720 B4 2.48763 0.00004 0.00000 0.00007 0.00007 2.48770 B5 2.02628 -0.00024 0.00000 -0.00049 -0.00049 2.02580 B6 2.02937 0.00001 0.00000 0.00002 0.00002 2.02939 B7 2.03347 -0.00003 0.00000 -0.00007 -0.00007 2.03341 B8 6.43739 0.00009 0.00000 0.00004 0.00004 6.43744 B9 5.51163 -0.00001 0.00000 -0.00005 -0.00005 5.51158 B10 2.48763 0.00001 0.00000 0.00007 0.00007 2.48770 B11 2.02575 0.00000 0.00000 0.00000 0.00000 2.02575 B12 2.84722 -0.00001 0.00000 -0.00002 -0.00002 2.84720 B13 2.03349 -0.00004 0.00000 -0.00008 -0.00008 2.03341 B14 2.04903 -0.00001 0.00000 -0.00002 -0.00002 2.04901 B15 2.04760 0.00018 0.00000 0.00037 0.00037 2.04797 A1 1.88358 0.00000 0.00000 -0.00002 -0.00002 1.88355 A2 1.92872 0.00000 0.00000 0.00000 0.00000 1.92872 A3 2.15414 -0.00001 0.00000 -0.00003 -0.00003 2.15412 A4 2.12692 -0.00001 0.00000 -0.00001 -0.00001 2.12691 A5 2.12931 -0.00002 0.00000 -0.00007 -0.00007 2.12925 A6 2.03302 0.00000 0.00000 -0.00001 -0.00001 2.03302 A7 1.79359 0.00014 0.00000 0.00007 0.00007 1.79367 A8 1.48972 -0.00006 0.00000 0.00001 0.00001 1.48973 A9 1.48967 0.00002 0.00000 0.00002 0.00002 1.48969 A10 1.34142 0.00002 0.00000 0.00009 0.00009 1.34151 A11 2.15421 -0.00004 0.00000 -0.00005 -0.00005 2.15416 A12 2.09176 0.00000 0.00000 0.00001 0.00001 2.09177 A13 1.93250 0.00000 0.00000 -0.00001 -0.00001 1.93249 A14 1.92872 0.00000 0.00000 0.00000 0.00000 1.92873 D1 2.11536 -0.00001 0.00000 -0.00003 -0.00003 2.11533 D2 0.62195 -0.00001 0.00000 0.00001 0.00001 0.62196 D3 -0.08698 -0.00002 0.00000 -0.00010 -0.00010 -0.08708 D4 3.05196 -0.00002 0.00000 -0.00009 -0.00009 3.05187 D5 3.04233 -0.00001 0.00000 -0.00009 -0.00009 3.04224 D6 1.14301 -0.00004 0.00000 -0.00008 -0.00008 1.14293 D7 1.15904 0.00003 0.00000 -0.00002 -0.00002 1.15903 D8 -0.95659 0.00000 0.00000 -0.00001 -0.00001 -0.95660 D9 1.21206 -0.00001 0.00000 -0.00002 -0.00002 1.21205 D10 1.15904 0.00000 0.00000 -0.00001 -0.00001 1.15903 D11 -1.88010 0.00002 0.00000 0.00007 0.00007 -1.88003 D12 -3.57512 -0.00002 0.00000 -0.00008 -0.00008 -3.57520 D13 0.62186 0.00001 0.00000 0.00006 0.00006 0.62192 Item Value Threshold Pt 53 Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in energy=-1.697250D-07 Optimization completed. -- Optimized point # 53 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0843 -DE/DX = -0.0001 ! ! B2 1.0837 -DE/DX = 0.0003 ! ! B3 1.5067 -DE/DX = -0.0005 ! ! B4 1.3164 -DE/DX = -0.0014 ! ! B5 1.072 -DE/DX = -0.0005 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.4065 -DE/DX = 0.0011 ! ! B9 2.9166 -DE/DX = 0.0117 ! ! B10 1.3164 -DE/DX = -0.0014 ! ! B11 1.072 -DE/DX = -0.0003 ! ! B12 1.5067 -DE/DX = -0.0005 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0843 -DE/DX = -0.0002 ! ! B15 1.0837 -DE/DX = 0.0002 ! ! A1 107.9197 -DE/DX = -0.0005 ! ! A2 110.5075 -DE/DX = -0.0006 ! ! A3 123.4218 -DE/DX = -0.0076 ! ! A4 121.8632 -DE/DX = 0.0006 ! ! A5 121.9969 -DE/DX = -0.0008 ! ! A6 116.4832 -DE/DX = -0.0003 ! ! A7 102.7695 -DE/DX = -0.0023 ! ! A8 85.3553 -DE/DX = 0.0027 ! ! A9 85.3529 -DE/DX = 0.0026 ! ! A10 76.8626 -DE/DX = 0.0014 ! ! A11 123.4245 -DE/DX = -0.0072 ! ! A12 119.8496 -DE/DX = 0.0004 ! ! A13 110.7233 -DE/DX = 0.0003 ! ! A14 110.508 -DE/DX = -0.0003 ! ! D1 121.1992 -DE/DX = 0.0001 ! ! D2 35.6354 -DE/DX = -0.0009 ! ! D3 -4.9895 -DE/DX = -0.0011 ! ! D4 174.8592 -DE/DX = 0.0019 ! ! D5 174.3077 -DE/DX = 0.0004 ! ! D6 65.4851 -DE/DX = -0.0019 ! ! D7 66.4074 -DE/DX = -0.0007 ! ! D8 -54.809 -DE/DX = 0.0088 ! ! D9 69.4452 -DE/DX = 0.0003 ! ! D10 66.4074 -DE/DX = -0.0014 ! ! D11 -107.7178 -DE/DX = -0.0004 ! ! D12 -204.8438 -DE/DX = -0.0004 ! ! D13 35.6336 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 4.38579 NET REACTION COORDINATE UP TO THIS POINT = 5.29539 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085191( 1) 3 3 H 1 1.086889( 2) 2 107.896( 16) 4 4 C 1 1.506686( 3) 3 110.484( 17) 2 121.120( 30) 0 5 5 C 4 1.316658( 4) 1 123.452( 18) 3 35.358( 31) 0 6 6 H 5 1.069100( 5) 4 121.858( 19) 1 -4.784( 32) 0 7 7 H 5 1.074084( 6) 4 121.965( 20) 1 175.032( 33) 0 8 8 H 4 1.075661( 7) 1 116.463( 21) 5 174.488( 34) 0 9 9 H 5 3.428692( 8) 4 102.406( 22) 1 65.431( 35) 0 10 10 C 5 2.933945( 9) 4 85.107( 23) 1 66.393( 36) 0 11 11 C 10 1.316498( 10) 5 85.110( 24) 4 -54.755( 37) 0 12 12 H 10 1.072043( 11) 5 76.822( 25) 4 69.588( 38) 0 13 13 C 11 1.506762( 12) 10 123.454( 26) 5 66.397( 39) 0 14 14 H 11 1.075577( 13) 10 119.853( 27) 5 -107.916( 40) 0 15 15 H 13 1.084208( 14) 11 110.683( 28) 10 -205.201( 41) 0 16 16 H 13 1.085900( 15) 11 110.487( 29) 10 35.366( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085191 3 1 0 1.034299 0.000000 -0.333996 4 6 0 -0.725896 1.208303 -0.532148 5 6 0 -0.493945 1.730208 -1.718487 6 1 0 0.286187 1.366153 -2.352391 7 1 0 -1.078736 2.543482 -2.106124 8 1 0 -1.528901 1.590174 0.073167 9 1 0 -1.524634 -0.763068 -3.834422 10 6 0 -1.596140 -0.781031 -2.761020 11 6 0 -0.682852 -1.361892 -2.011573 12 1 0 -2.452484 -0.296191 -2.335717 13 6 0 -0.691331 -1.314714 -0.505573 14 1 0 0.171148 -1.826381 -2.471790 15 1 0 -0.164470 -2.167656 -0.092761 16 1 0 -1.710049 -1.338539 -0.130305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085191 0.000000 3 H 1.086889 1.756094 0.000000 4 C 1.506686 2.145392 2.144190 0.000000 5 C 2.488132 3.331398 2.691833 1.316658 0.000000 6 H 2.735329 3.710155 2.549504 2.088664 1.069100 7 H 3.474007 4.221073 3.751620 2.093943 1.074084 8 H 2.207157 2.427011 3.043752 1.075661 2.073829 9 H 4.196376 5.206666 4.402658 3.928015 3.428692 10 C 3.283429 4.236863 3.663287 3.111695 2.933945 11 C 2.523383 3.451229 2.760004 2.965882 3.111698 12 H 3.399703 4.219599 4.031411 2.915042 2.884986 13 C 1.569081 2.176452 2.176169 2.523394 3.283545 14 H 3.078101 4.002134 2.941235 3.711632 3.695828 15 H 2.175865 2.472520 2.488769 3.450414 4.236140 16 H 2.175531 2.488652 3.060167 2.759790 3.663119 6 7 8 9 10 6 H 0.000000 7 H 1.819276 0.000000 8 H 3.037772 2.420899 0.000000 9 H 3.163712 3.757541 4.561471 0.000000 10 C 2.884534 3.427679 3.695910 1.075931 0.000000 11 C 2.915034 3.926526 3.711688 2.095225 1.316498 12 H 3.203746 3.162853 3.195951 1.823457 1.072043 13 C 3.399018 4.194939 3.078122 3.475621 2.488079 14 H 3.196837 4.559783 4.586918 2.421379 2.073576 15 H 4.218629 5.204260 4.001311 4.221722 3.330467 16 H 4.029638 4.401420 2.941356 3.753135 2.691551 11 12 13 14 15 11 C 0.000000 12 H 2.091025 0.000000 13 C 1.506762 2.736508 0.000000 14 H 1.075577 3.040303 2.207189 0.000000 15 H 2.144717 3.710558 1.084208 2.426702 0.000000 16 H 2.143559 2.549812 1.085900 3.042933 1.754325 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8963 H2-C1-C4=110.6826 H3-C1-C4=110.4835 C1-C4-C5=123.4525 C4-C5-H6=121.8581 C4-C5-H7=121.9649 H6-C5-H7=116.1768 C1-C4-H8=116.4625 C5-C4-H8=119.8566 C4-C5-H9=102.4064 H6-C5-H9= 66.7851 H7-C5-H9= 99.4518 C4-C5-C10= 85.1071 H6-C5-C10= 76.8193 H7-C5-C10=108.3797 H9-C5-C10= 17.3256 C5-C10-C11= 85.1098 C5-C10-H12= 76.8216 C11-C10-H12=121.86 C10-C11-C13=123.4539 C10-C11-H14=119.8527 C13-C11-H14=116.4651 C11-C13-H15=110.6826 C11-C13-H16=110.4873 H15-C13-H16=107.8807 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755564 1.204504 -0.212045 2 1 0 -1.225460 2.106092 0.167395 3 1 0 -0.812501 1.229493 -1.297154 4 6 0 -1.447073 -0.022061 0.324105 5 6 0 -1.437893 -1.186988 -0.289449 6 1 0 -0.995042 -1.313106 -1.254308 7 1 0 -1.871821 -2.065168 0.151191 8 1 0 -1.888766 0.065179 1.301010 9 1 0 1.873445 -2.065713 -0.152293 10 6 0 1.438396 -1.186325 0.289337 11 6 0 1.447099 -0.021535 -0.324141 12 1 0 0.994423 -1.312998 1.256869 13 6 0 0.755121 1.204846 0.212039 14 1 0 1.888737 0.065809 -1.300969 15 1 0 1.224348 2.105785 -0.166962 16 1 0 0.812119 1.229985 1.296151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6628263 3.3717170 2.2271512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9633442486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.682270014 A.U. after 12 cycles Convg = 0.8869D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002480969 0.000059945 -0.001772878 2 1 0.000305911 -0.000058184 -0.000769680 3 1 -0.002049904 -0.000030350 0.000361414 4 6 0.000983682 0.001937018 0.001071381 5 6 0.000368504 0.007880073 0.005716797 6 1 0.001743130 -0.000051099 -0.001128468 7 1 0.000373694 0.000761314 0.000723551 8 1 -0.000089518 0.000147559 0.000421344 9 1 -0.000342798 -0.001069666 0.001235620 10 6 -0.001429964 -0.007888968 -0.004417236 11 6 -0.000782763 -0.002207708 -0.000453529 12 1 -0.000194344 -0.000584031 -0.000488629 13 6 -0.002653826 0.001152811 0.000002149 14 1 0.000289556 -0.000412506 -0.000021385 15 1 -0.000224580 0.000030357 0.000147883 16 1 0.001222251 0.000333435 -0.000628333 ------------------------------------------------------------------- Cartesian Forces: Max 0.007888968 RMS 0.002162467 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000770( 1) 3 H 1 -0.002062( 2) 2 -0.000627( 16) 4 C 1 -0.000392( 3) 3 -0.000606( 17) 2 0.000114( 30) 0 5 C 4 -0.001723( 4) 1 -0.007492( 18) 3 -0.000947( 31) 0 6 H 5 0.001958( 5) 4 0.000642( 19) 1 -0.001055( 32) 0 7 H 5 0.000112( 6) 4 -0.000822( 20) 1 0.001778( 33) 0 8 H 4 0.000356( 7) 1 -0.000332( 21) 5 0.000422( 34) 0 9 H 5 0.000118( 8) 4 -0.010768( 22) 1 -0.000704( 35) 0 10 C 5 0.011696( 9) 4 0.010974( 23) 1 -0.001833( 36) 0 11 C 10 -0.001547( 10) 5 0.002286( 24) 4 0.008899( 37) 0 12 H 10 -0.000303( 11) 5 0.001410( 25) 4 0.000403( 38) 0 13 C 11 -0.000421( 12) 10 -0.007134( 26) 5 -0.001426( 39) 0 14 H 11 0.000417( 13) 10 0.000382( 27) 5 -0.000374( 40) 0 15 H 13 -0.000077( 14) 11 0.000388( 28) 10 -0.000340( 41) 0 16 H 13 -0.001371( 15) 11 -0.000317( 29) 10 -0.000596( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011696459 RMS 0.003772336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 54 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38286 B2 0.00917 0.38443 B3 0.00627 0.00284 0.50979 B4 0.00780 -0.00129 0.05237 0.59363 B5 0.00476 0.00431 -0.00311 -0.00951 0.38875 B6 -0.00028 -0.00195 0.00147 0.01409 0.00601 B7 0.00084 -0.00097 0.00883 0.00954 -0.00033 B8 -0.00068 -0.00295 0.00130 0.00416 -0.00291 B9 -0.00431 -0.00095 -0.03247 0.05092 0.02823 B10 0.00484 -0.00020 -0.01483 -0.00020 -0.01046 B11 -0.00019 0.00371 -0.00635 -0.00316 -0.00151 B12 -0.00205 0.00131 -0.03870 -0.02080 -0.00352 B13 0.00002 -0.00142 0.00266 0.00400 -0.00073 B14 0.00382 -0.00125 -0.00629 0.00058 -0.00014 B15 -0.00897 0.00359 0.00452 0.00545 0.00529 A1 0.00439 0.02035 -0.02260 -0.03117 -0.00377 A2 -0.01185 0.01579 0.01508 -0.01537 0.00078 A3 0.01768 -0.01147 0.07352 0.17609 0.00315 A4 -0.00152 0.00296 0.00025 0.03127 0.00306 A5 0.00119 0.00128 0.01200 0.03312 -0.01934 A6 -0.00128 0.00464 0.04100 -0.03786 -0.00380 A7 0.00792 -0.01952 -0.00385 -0.01252 -0.01674 A8 -0.00071 0.00518 -0.06322 0.30289 0.09819 A9 -0.00733 -0.00302 -0.12417 0.13883 0.06761 A10 0.00191 -0.00029 0.00749 -0.00774 -0.00151 A11 0.00218 0.00000 -0.07536 0.00892 0.01098 A12 0.00109 -0.00083 -0.00082 0.00260 0.00071 A13 0.00326 -0.00240 0.01548 -0.00642 -0.00155 A14 -0.00142 0.00246 0.00252 -0.00030 -0.00328 D1 0.00632 0.00186 0.01238 -0.01437 0.00247 D2 -0.00817 0.00240 0.00027 -0.04659 -0.00538 D3 -0.00178 0.00088 -0.00975 0.01667 0.01670 D4 0.00067 0.00077 0.00557 -0.00622 -0.00769 D5 -0.00059 0.00008 -0.00315 0.01074 0.00198 D6 -0.01216 0.02099 0.00464 -0.02597 0.03274 D7 0.00647 -0.02472 0.02564 0.12554 -0.00680 D8 -0.00724 0.00294 0.07001 -0.09165 -0.00219 D9 -0.00134 0.00234 -0.00229 -0.00463 -0.00095 D10 -0.00120 -0.00711 -0.03222 0.00867 0.04217 D11 0.00107 -0.00138 0.00222 -0.00143 -0.00063 D12 0.00263 -0.00072 0.02704 0.02510 0.00186 D13 0.00158 -0.00323 0.00707 -0.03712 -0.00191 B6 B7 B8 B9 B10 B6 0.39250 B7 0.00097 0.38812 B8 0.00096 -0.00254 0.15442 B9 -0.00576 0.00048 -0.08219 0.25097 B10 0.00827 0.00285 -0.00250 0.06388 0.60003 B11 0.00132 0.00039 0.00303 0.00934 0.00110 B12 -0.00033 0.00133 0.00175 -0.03361 0.04540 B13 -0.00005 -0.00106 -0.00321 0.00292 0.00994 B14 0.00052 0.00036 -0.00121 0.00756 0.00348 B15 -0.00104 0.00052 0.00319 -0.01434 0.00459 A1 -0.00090 0.00209 -0.00256 -0.00694 -0.01036 A2 -0.00181 0.00794 -0.00178 -0.00596 -0.00418 A3 0.01055 -0.02063 0.00818 0.07989 0.01382 A4 -0.02003 0.00422 -0.00306 -0.00831 -0.01096 A5 0.00207 -0.00219 -0.00131 -0.00911 -0.00913 A6 0.00078 0.00105 0.00098 -0.00357 -0.00008 A7 0.00647 0.01491 1.07090 -0.47445 -0.00626 A8 -0.01753 -0.01969 -1.03399 0.96853 0.15595 A9 -0.00574 -0.00939 0.04006 0.52335 0.26287 A10 0.00083 0.00151 0.00275 0.04096 -0.03031 A11 0.00144 0.00051 0.00808 0.08713 0.21435 A12 -0.00006 0.00061 -0.00135 0.00223 0.04256 A13 0.00021 0.00108 -0.00125 -0.00720 -0.01118 A14 0.00081 -0.00068 -0.00126 -0.00649 -0.00268 D1 0.00099 -0.00022 0.00062 -0.00685 0.02565 D2 -0.00015 -0.00160 -0.00115 0.01192 -0.01318 D3 0.00878 0.00031 0.00381 -0.04134 0.00814 D4 -0.00887 -0.00133 -0.00388 0.02537 0.00206 D5 -0.00075 0.00582 -0.00087 -0.00017 0.00034 D6 -0.02101 -0.00737 -0.03197 0.02675 0.03210 D7 0.01578 0.00368 0.04895 0.21103 -0.03120 D8 -0.00553 -0.00201 0.00389 -0.01958 -0.09581 D9 -0.00077 -0.00185 -0.00212 -0.00004 0.03043 D10 -0.00901 -0.00420 0.02664 0.20726 0.11191 D11 -0.00019 0.00068 0.00832 -0.00880 0.00003 D12 0.00000 0.00093 0.00336 -0.00805 -0.01555 D13 -0.00080 0.00038 -0.00559 0.01954 -0.03082 B11 B12 B13 B14 B15 B11 0.39790 B12 -0.00421 0.51667 B13 0.00011 0.00778 0.38711 B14 -0.00142 0.00033 0.00187 0.39080 B15 0.00275 0.00619 -0.00027 0.00828 0.37951 A1 -0.00190 0.02168 -0.00013 -0.00123 0.00271 A2 -0.00243 0.00687 0.00026 -0.00262 0.00770 A3 0.00070 -0.08377 0.00361 0.00496 0.00490 A4 0.00134 0.00402 -0.00175 -0.00014 0.00003 A5 -0.00106 0.00478 -0.00011 -0.00051 0.00071 A6 0.00017 -0.00017 -0.00027 -0.00055 0.00105 A7 -0.01057 0.00489 0.02694 0.00369 -0.01846 A8 0.04998 -0.15709 -0.03198 0.02662 0.00716 A9 0.04786 -0.08481 -0.01064 0.03897 -0.02689 A10 -0.01443 0.00835 -0.00165 0.00065 -0.00123 A11 -0.00009 0.02902 -0.02242 0.01914 -0.01262 A12 0.00359 -0.04044 0.00206 0.00099 -0.00359 A13 -0.00283 0.04490 -0.00103 0.00015 -0.01268 A14 0.00196 0.04433 0.00461 -0.01762 0.00113 D1 -0.00285 0.02513 0.00114 0.00088 -0.00195 D2 0.00020 0.03688 -0.00063 0.00082 -0.00506 D3 0.00125 -0.00717 -0.00145 -0.00020 -0.00166 D4 0.00219 0.00293 -0.00108 0.00090 0.00050 D5 0.00244 -0.00148 -0.00058 0.00026 0.00040 D6 -0.03852 0.01880 -0.00726 0.00986 -0.00815 D7 0.06244 -0.05386 0.00483 0.00644 -0.00645 D8 -0.01781 0.08475 -0.00948 -0.00213 -0.00275 D9 0.00140 -0.00425 0.00251 0.00091 0.00003 D10 0.02885 0.02589 0.00069 0.01498 -0.00862 D11 -0.00231 -0.00845 -0.00530 0.00021 -0.00062 D12 -0.00622 -0.00643 0.00232 0.00717 0.01299 D13 0.00147 0.00701 -0.00242 -0.01322 -0.00878 A1 A2 A3 A4 A5 A1 0.26033 A2 0.11674 0.28453 A3 -0.07187 -0.02333 0.79157 A4 0.00014 0.00065 -0.03614 0.26617 A5 -0.00400 -0.00434 0.02231 0.09243 0.26333 A6 0.00486 0.02335 0.13761 -0.02194 0.00615 A7 0.00752 -0.00094 -0.01558 0.01028 0.01571 A8 -0.11489 -0.04790 0.77790 -0.03502 -0.04703 A9 -0.08165 -0.05703 0.50263 -0.03576 -0.05101 A10 -0.00437 -0.00392 0.01200 -0.00513 0.00158 A11 -0.01589 0.00707 0.13300 -0.01567 -0.01552 A12 -0.00006 0.00108 0.00519 -0.00165 -0.00009 A13 -0.00136 -0.00282 -0.01756 0.00070 0.00066 A14 0.00002 0.00046 0.00730 -0.00072 -0.00048 D1 -0.02751 -0.05805 -0.07477 -0.00532 -0.00138 D2 0.03890 -0.03085 -0.14024 0.00051 0.00102 D3 0.00383 0.00347 -0.01297 -0.01246 -0.05075 D4 -0.00593 -0.00215 0.00470 0.04874 0.01822 D5 0.00467 -0.01074 -0.02981 -0.00468 0.00409 D6 -0.00143 -0.00168 -0.00559 0.00358 0.00562 D7 -0.03599 -0.05940 0.22211 -0.03786 -0.00249 D8 0.02312 -0.04047 -0.31170 0.01189 0.00655 D9 -0.00144 -0.00157 0.00676 0.00041 0.00090 D10 -0.03088 -0.04483 0.05495 -0.01977 -0.02238 D11 0.00043 0.00116 -0.00015 0.00115 0.00030 D12 -0.00465 0.00010 0.00609 -0.00323 -0.00223 D13 0.00646 -0.00280 -0.06468 0.00573 0.00471 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00329 11.24489 A8 -0.01073 -11.22150 14.34903 A9 -0.01100 -0.07274 2.72829 3.20270 A10 -0.00111 -0.02788 0.07484 0.08695 0.19609 A11 -0.00503 0.06592 0.42977 0.76000 0.01295 A12 0.00024 -0.00652 0.01173 -0.00187 -0.00554 A13 0.00085 0.02180 -0.08206 -0.09341 -0.00161 A14 -0.00053 -0.00320 -0.03694 -0.03257 -0.00239 D1 -0.00083 -0.00855 -0.10099 -0.01298 0.00098 D2 0.00135 0.00906 -0.15381 -0.02354 -0.00285 D3 -0.00892 -0.01190 0.03692 -0.03034 -0.00760 D4 -0.00455 -0.00733 -0.01252 0.04066 -0.00641 D5 -0.02725 -0.00692 0.01039 0.00430 0.00060 D6 -0.00187 -0.15566 0.18921 -0.06617 0.06592 D7 -0.00144 0.22478 1.02105 1.27916 -0.02924 D8 0.00464 0.25217 -0.53969 -0.29481 0.04156 D9 0.00006 -0.11621 0.17608 0.01266 -0.00487 D10 -0.00318 0.01108 1.20971 1.31910 0.00967 D11 -0.00019 -0.01946 0.01059 -0.01365 -0.02674 D12 0.00055 0.01497 -0.03617 -0.11016 0.00162 D13 0.00136 -0.00522 0.02336 -0.01686 0.00079 A11 A12 A13 A14 D1 A11 0.79288 A12 0.14354 0.29836 A13 -0.01224 0.00571 0.26247 A14 -0.01445 -0.02225 0.09011 0.26315 D1 0.00411 0.00007 -0.00161 0.00054 0.15952 D2 -0.06476 -0.00259 0.00338 -0.00217 0.10330 D3 -0.00693 -0.00137 0.00220 0.00276 -0.00076 D4 0.01022 0.00029 -0.00260 -0.00220 0.00210 D5 -0.00017 0.00037 -0.00010 -0.00069 0.01735 D6 0.04625 -0.00787 0.01123 -0.00023 0.00024 D7 0.00413 0.00702 -0.03177 -0.03734 -0.01009 D8 -0.28618 -0.03129 0.03236 -0.04191 0.04366 D9 0.00570 0.01797 0.00009 0.00027 0.00002 D10 0.18682 -0.03012 -0.01836 -0.05394 0.00786 D11 0.02859 0.02708 -0.00394 0.00449 -0.00079 D12 -0.08470 0.00556 -0.02198 -0.05122 0.00275 D13 -0.04490 0.00700 0.05562 0.01395 -0.00558 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00172 0.15174 D4 -0.00388 -0.03158 0.13668 D5 0.03666 -0.01994 -0.01530 0.09902 D6 0.00199 0.00310 -0.00436 0.00091 0.92943 D7 0.12217 -0.10640 -0.04612 -0.00300 -0.91741 D8 0.19689 -0.00449 0.00011 -0.00361 0.26308 D9 -0.00080 0.00087 -0.00437 -0.00087 0.23391 D10 0.05030 -0.01374 0.01493 -0.00010 0.02571 D11 0.00054 -0.00002 -0.00029 -0.00173 0.00209 D12 -0.00305 0.00029 0.00187 0.00020 -0.00574 D13 0.02156 0.00125 -0.00457 -0.00106 0.00439 D7 D8 D9 D10 D11 D7 2.05863 D8 0.05269 0.97578 D9 -0.20695 -0.13776 0.26658 D10 0.72723 0.30950 0.02946 1.10183 D11 -0.00311 0.00123 0.00314 -0.06290 0.09906 D12 0.00625 0.04025 -0.00317 0.00074 -0.01599 D13 0.05561 0.15422 0.00211 0.16079 -0.01852 D12 D13 D12 0.14531 D13 -0.04570 0.17514 ANGLE THETA= 108.90164 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 93 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05071 -0.00068 0.00000 -0.00148 -0.00148 2.04923 B2 2.05392 -0.00242 0.00000 -0.00513 -0.00513 2.04880 B3 2.84722 0.00011 0.00000 0.00018 0.00018 2.84741 B4 2.48812 -0.00028 0.00000 -0.00040 -0.00040 2.48772 B5 2.02031 0.00252 0.00000 0.00529 0.00529 2.02560 B6 2.02972 -0.00015 0.00000 -0.00036 -0.00036 2.02937 B7 2.03271 0.00031 0.00000 0.00067 0.00067 2.03337 B8 6.47929 -0.00078 0.00000 -0.00182 -0.00182 6.47747 B9 5.54435 0.00048 0.00000 0.00007 0.00007 5.54442 B10 2.48782 0.00005 0.00000 -0.00010 -0.00010 2.48772 B11 2.02587 0.00002 0.00000 0.00009 0.00009 2.02595 B12 2.84737 0.00009 0.00000 0.00007 0.00007 2.84744 B13 2.03255 0.00038 0.00000 0.00081 0.00081 2.03336 B14 2.04886 0.00009 0.00000 0.00021 0.00021 2.04907 B15 2.05205 -0.00165 0.00000 -0.00356 -0.00356 2.04850 A1 1.88315 0.00000 0.00000 0.00015 0.00015 1.88329 A2 1.92830 0.00002 0.00000 0.00013 0.00013 1.92843 A3 2.15465 -0.00009 0.00000 0.00011 0.00011 2.15476 A4 2.12682 0.00001 0.00000 -0.00006 -0.00006 2.12676 A5 2.12869 0.00010 0.00000 0.00040 0.00040 2.12909 A6 2.03265 0.00000 0.00000 0.00001 0.00001 2.03266 A7 1.78733 -0.00130 0.00000 -0.00038 -0.00038 1.78695 A8 1.48540 0.00051 0.00000 0.00008 0.00008 1.48548 A9 1.48545 -0.00012 0.00000 0.00000 0.00000 1.48545 A10 1.34079 0.00000 0.00000 -0.00003 -0.00003 1.34076 A11 2.15468 0.00009 0.00000 0.00012 0.00012 2.15480 A12 2.09183 -0.00004 0.00000 -0.00011 -0.00011 2.09172 A13 1.93178 0.00001 0.00000 -0.00001 -0.00001 1.93176 A14 1.92837 0.00002 0.00000 0.00007 0.00007 1.92843 D1 2.11394 0.00003 0.00000 0.00017 0.00017 2.11411 D2 0.61712 -0.00003 0.00000 -0.00013 -0.00013 0.61699 D3 -0.08350 0.00000 0.00000 -0.00018 -0.00018 -0.08368 D4 3.05488 0.00006 0.00000 0.00009 0.00009 3.05497 D5 3.04539 0.00000 0.00000 -0.00005 -0.00005 3.04535 D6 1.14198 0.00010 0.00000 0.00012 0.00012 1.14210 D7 1.15877 -0.00020 0.00000 -0.00005 -0.00005 1.15872 D8 -0.95565 0.00027 0.00000 0.00031 0.00031 -0.95534 D9 1.21453 0.00007 0.00000 0.00026 0.00026 1.21480 D10 1.15885 -0.00015 0.00000 -0.00013 -0.00013 1.15872 D11 -1.88348 -0.00006 0.00000 -0.00005 -0.00005 -1.88353 D12 -3.58144 0.00005 0.00000 0.00030 0.00030 -3.58114 D13 0.61725 -0.00007 0.00000 -0.00027 -0.00027 0.61698 Item Value Threshold Pt 54 Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.005293 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in energy=-1.584182D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084406( 1) 3 3 H 1 1.084176( 2) 2 107.905( 16) 4 4 C 1 1.506783( 3) 3 110.491( 17) 2 121.130( 30) 0 5 5 C 4 1.316446( 4) 1 123.459( 18) 3 35.351( 31) 0 6 6 H 5 1.071901( 5) 4 121.855( 19) 1 -4.795( 32) 0 7 7 H 5 1.073894( 6) 4 121.988( 20) 1 175.037( 33) 0 8 8 H 4 1.076015( 7) 1 116.463( 21) 5 174.485( 34) 0 9 9 H 5 3.427728( 8) 4 102.384( 22) 1 65.438( 35) 0 10 10 C 5 2.933982( 9) 4 85.112( 23) 1 66.390( 36) 0 11 11 C 10 1.316442( 10) 5 85.110( 24) 4 -54.737( 37) 0 12 12 H 10 1.072088( 11) 5 76.820( 25) 4 69.603( 38) 0 13 13 C 11 1.506801( 12) 10 123.461( 26) 5 66.390( 39) 0 14 14 H 11 1.076007( 13) 10 119.847( 27) 5 -107.918( 40) 0 15 15 H 13 1.084320( 14) 11 110.682( 28) 10 -205.184( 41) 0 16 16 H 13 1.084017( 15) 11 110.491( 29) 10 35.351( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084406 3 1 0 1.031669 0.000000 -0.333313 4 6 0 -0.726246 1.208196 -0.532188 5 6 0 -0.494669 1.730082 -1.718374 6 1 0 0.287605 1.365333 -2.353966 7 1 0 -1.079342 2.543121 -2.106157 8 1 0 -1.529556 1.590051 0.073360 9 1 0 -1.525508 -0.763325 -3.832520 10 6 0 -1.596271 -0.781437 -2.760965 11 6 0 -0.683026 -1.362073 -2.011388 12 1 0 -2.452773 -0.296710 -2.335737 13 6 0 -0.691491 -1.314797 -0.505353 14 1 0 0.171405 -1.826623 -2.471749 15 1 0 -0.164218 -2.167591 -0.092465 16 1 0 -1.708419 -1.338389 -0.130661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084406 0.000000 3 H 1.084176 1.753359 0.000000 4 C 1.506783 2.144889 2.142325 0.000000 5 C 2.488110 3.330684 2.690964 1.316446 0.000000 6 H 2.736422 3.710694 2.549667 2.090804 1.071901 7 H 3.473952 4.220442 3.750574 2.093819 1.073894 8 H 2.207529 2.426935 3.041959 1.076015 2.073864 9 H 4.195003 5.204421 4.400712 3.926564 3.427728 10 C 3.283543 4.236224 3.661995 3.111756 2.933982 11 C 2.523381 3.450465 2.758869 2.965836 3.111714 12 H 3.399970 4.219183 4.029773 2.915206 2.884995 13 C 1.569150 2.175818 2.174297 2.523375 3.283512 14 H 3.078226 4.001521 2.941006 3.711846 3.696131 15 H 2.175768 2.471931 2.487288 3.450387 4.236111 16 H 2.174178 2.487241 3.056212 2.758801 3.661903 6 7 8 9 10 6 H 0.000000 7 H 1.821301 0.000000 8 H 3.040474 2.421018 0.000000 9 H 3.163018 3.756591 4.560076 0.000000 10 C 2.885006 3.427634 3.696188 1.074043 0.000000 11 C 2.915172 3.926396 3.711849 2.093991 1.316442 12 H 3.205057 3.162856 3.196239 1.821513 1.072088 13 C 3.399867 4.194822 3.078214 3.474155 2.488149 14 H 3.196241 4.559900 4.587429 2.421118 2.073822 15 H 4.219014 5.204153 4.001439 4.220555 3.330629 16 H 4.029554 4.400504 2.940982 3.750722 2.690961 11 12 13 14 15 11 C 0.000000 12 H 2.090982 0.000000 13 C 1.506801 2.736589 0.000000 14 H 1.076007 3.040632 2.207548 0.000000 15 H 2.144828 3.710787 1.084320 2.426911 0.000000 16 H 2.142225 2.549807 1.084017 3.041842 1.753166 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9047 H2-C1-C4=110.6829 H3-C1-C4=110.4908 C1-C4-C5=123.4589 C4-C5-H6=121.8546 C4-C5-H7=121.9876 H6-C5-H7=116.1577 C1-C4-H8=116.4629 C5-C4-H8=119.8496 C4-C5-H9=102.3844 H6-C5-H9= 66.8104 H7-C5-H9= 99.4552 C4-C5-C10= 85.1118 H6-C5-C10= 76.8218 H7-C5-C10=108.3817 H9-C5-C10= 17.2986 C5-C10-C11= 85.1098 C5-C10-H12= 76.8198 C11-C10-H12=121.8569 C10-C11-C13=123.4611 C10-C11-H14=119.8466 C13-C11-H14=116.4638 C11-C13-H15=110.6819 C11-C13-H16=110.4912 H15-C13-H16=107.9051 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755409 1.204636 0.212226 2 1 0 1.224790 2.105641 -0.166994 3 1 0 0.812010 1.229561 1.294637 4 6 0 1.447088 -0.021910 -0.324020 5 6 0 1.438100 -1.186742 0.289263 6 1 0 0.994254 -1.313302 1.256710 7 1 0 1.872037 -2.064845 -0.151059 8 1 0 1.888891 0.065436 -1.301255 9 1 0 -1.872382 -2.064772 0.151099 10 6 0 -1.438284 -1.186576 -0.289240 11 6 0 -1.447086 -0.021729 0.324010 12 1 0 -0.994342 -1.313309 -1.256829 13 6 0 -0.755240 1.204743 -0.212241 14 1 0 -1.888878 0.065657 1.301237 15 1 0 -1.224478 2.105727 0.166961 16 1 0 -0.811825 1.229678 -1.294493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6633205 3.3719342 2.2272439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9820936844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.682289117 A.U. after 12 cycles Convg = 0.9829D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790235 0.000099115 -0.001753854 2 1 0.000261089 -0.000046276 -0.000200181 3 1 -0.000274810 -0.000012178 -0.000243205 4 6 0.000774011 0.001869713 0.001445627 5 6 0.002016474 0.007207900 0.004297000 6 1 0.000195286 0.000662351 0.000136480 7 1 0.000311416 0.000851804 0.000662790 8 1 0.000095793 0.000058602 0.000277145 9 1 -0.000170484 -0.001085856 -0.000154453 10 6 -0.001693364 -0.007837144 -0.003103606 11 6 -0.000458686 -0.002382728 -0.000545622 12 1 -0.000166757 -0.000595834 -0.000423601 13 6 -0.001464261 0.001153849 -0.000430613 14 1 0.000045255 -0.000282006 0.000107550 15 1 -0.000268213 0.000065126 0.000109180 16 1 0.000007017 0.000273563 -0.000180638 ------------------------------------------------------------------- Cartesian Forces: Max 0.007837144 RMS 0.001894736 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000200( 1) 3 H 1 -0.000187( 2) 2 -0.000535( 16) 4 C 1 -0.000434( 3) 3 -0.000615( 17) 2 0.000090( 30) 0 5 C 4 -0.001498( 4) 1 -0.007561( 18) 3 -0.000914( 31) 0 6 H 5 -0.000164( 5) 4 0.000621( 19) 1 -0.001053( 32) 0 7 H 5 0.000236( 6) 4 -0.000789( 20) 1 0.001768( 33) 0 8 H 4 0.000105( 7) 1 -0.000327( 21) 5 0.000417( 34) 0 9 H 5 0.000936( 8) 4 -0.003463( 22) 1 -0.001667( 35) 0 10 C 5 0.011311( 9) 4 0.003806( 23) 1 -0.000662( 36) 0 11 C 10 -0.001502( 10) 5 0.002471( 24) 4 0.009017( 37) 0 12 H 10 -0.000304( 11) 5 0.001360( 25) 4 0.000271( 38) 0 13 C 11 -0.000445( 12) 10 -0.007227( 26) 5 -0.001237( 39) 0 14 H 11 0.000112( 13) 10 0.000378( 27) 5 -0.000378( 40) 0 15 H 13 -0.000140( 14) 11 0.000355( 28) 10 -0.000376( 41) 0 16 H 13 -0.000075( 15) 11 -0.000319( 29) 10 -0.000535( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011311082 RMS 0.002975915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 54 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38306 B2 0.00802 0.37434 B3 0.00640 0.00344 0.50976 B4 0.00697 -0.00492 0.05250 0.59286 B5 0.00279 0.00434 -0.00350 -0.00701 0.40052 B6 -0.00001 -0.00141 0.00148 0.01402 0.00476 B7 0.00079 -0.00034 0.00877 0.00992 0.00041 B8 -0.00035 -0.00445 0.00148 0.00298 -0.00590 B9 -0.00083 0.01238 -0.03289 0.05324 0.01654 B10 0.00368 -0.00438 -0.01472 -0.00084 -0.00638 B11 -0.00057 0.00239 -0.00631 -0.00335 -0.00013 B12 -0.00233 0.00044 -0.03868 -0.02090 -0.00248 B13 0.00000 -0.00047 0.00258 0.00449 -0.00002 B14 0.00379 -0.00116 -0.00630 0.00067 0.00012 B15 -0.00924 -0.00154 0.00488 0.00320 0.00340 A1 0.00432 0.01981 -0.02257 -0.03135 -0.00373 A2 -0.01258 0.01326 0.01514 -0.01571 0.00345 A3 0.01697 -0.01371 0.07356 0.17586 0.00587 A4 -0.00144 0.00329 0.00024 0.03134 0.00283 A5 0.00140 0.00189 0.01199 0.03317 -0.02017 A6 -0.00118 0.00496 0.04100 -0.03782 -0.00415 A7 0.01294 -0.02576 -0.00236 -0.02200 -0.05090 A8 0.00383 0.04423 -0.06552 0.31680 0.09757 A9 0.00205 0.02898 -0.12495 0.14309 0.03340 A10 0.00167 -0.00096 0.00750 -0.00777 -0.00054 A11 0.00103 -0.00368 -0.07528 0.00851 0.01531 A12 0.00104 -0.00099 -0.00081 0.00258 0.00089 A13 0.00324 -0.00235 0.01547 -0.00637 -0.00142 A14 -0.00206 0.00024 0.00258 -0.00061 -0.00096 D1 0.00612 0.00127 0.01239 -0.01442 0.00322 D2 -0.00748 0.00468 0.00021 -0.04631 -0.00792 D3 -0.00117 0.00302 -0.00980 0.01696 0.01447 D4 0.00037 -0.00023 0.00560 -0.00635 -0.00659 D5 -0.00056 0.00020 -0.00316 0.01076 0.00188 D6 -0.01955 -0.00158 0.00504 -0.02800 0.06149 D7 0.02099 0.02195 0.02467 0.13070 -0.06171 D8 -0.00435 0.01260 0.06978 -0.09044 -0.01286 D9 -0.00183 0.00106 -0.00228 -0.00466 0.00112 D10 0.00644 0.01884 -0.03285 0.01208 0.01421 D11 0.00100 -0.00161 0.00223 -0.00145 -0.00037 D12 0.00201 -0.00277 0.02708 0.02486 0.00418 D13 0.00299 0.00145 0.00696 -0.03653 -0.00711 B6 B7 B8 B9 B10 B6 0.39260 B7 0.00086 0.38813 B8 0.00136 -0.00264 0.15496 B9 -0.00524 -0.00109 -0.07724 0.24486 B10 0.00806 0.00337 -0.00416 0.06538 0.59970 B11 0.00125 0.00056 0.00248 0.00973 0.00103 B12 -0.00040 0.00145 0.00136 -0.03348 0.04540 B13 -0.00018 -0.00108 -0.00326 0.00095 0.01058 B14 0.00049 0.00037 -0.00127 0.00718 0.00361 B15 -0.00056 0.00072 0.00290 -0.00567 0.00181 A1 -0.00088 0.00212 -0.00265 -0.00627 -0.01057 A2 -0.00196 0.00826 -0.00284 -0.00525 -0.00430 A3 0.01039 -0.02032 0.00716 0.08019 0.01382 A4 -0.02002 0.00419 -0.00295 -0.00852 -0.01090 A5 0.00212 -0.00228 -0.00101 -0.00911 -0.00916 A6 0.00080 0.00101 0.00112 -0.00364 -0.00007 A7 0.01045 0.01314 1.07865 -0.43239 -0.02064 A8 -0.01959 -0.02217 -1.02803 0.91741 0.17192 A9 -0.00383 -0.01355 0.05350 0.51478 0.26433 A10 0.00076 0.00161 0.00241 0.04089 -0.03025 A11 0.00118 0.00102 0.00643 0.08772 0.21433 A12 -0.00007 0.00063 -0.00141 0.00226 0.04255 A13 0.00019 0.00108 -0.00127 -0.00740 -0.01112 A14 0.00068 -0.00040 -0.00217 -0.00583 -0.00281 D1 0.00094 -0.00014 0.00035 -0.00680 0.02566 D2 -0.00001 -0.00190 -0.00016 0.01142 -0.01311 D3 0.00890 0.00004 0.00469 -0.04198 0.00826 D4 -0.00893 -0.00120 -0.00431 0.02562 0.00202 D5 -0.00074 0.00581 -0.00083 -0.00023 0.00035 D6 -0.02285 -0.00415 -0.04263 0.02821 0.03267 D7 0.01910 -0.00270 0.06984 0.20350 -0.03081 D8 -0.00492 -0.00329 0.00804 -0.02182 -0.09549 D9 -0.00092 -0.00164 -0.00283 -0.00038 0.03061 D10 -0.00744 -0.00759 0.03761 0.20052 0.11301 D11 -0.00021 0.00071 0.00822 -0.00876 0.00002 D12 -0.00013 0.00121 0.00246 -0.00764 -0.01559 D13 -0.00050 -0.00024 -0.00357 0.01847 -0.03068 B11 B12 B13 B14 B15 B11 0.39789 B12 -0.00421 0.51668 B13 0.00032 0.00793 0.38707 B14 -0.00138 0.00036 0.00188 0.39081 B15 0.00185 0.00557 0.00010 0.00828 0.37720 A1 -0.00196 0.02164 -0.00007 -0.00122 0.00244 A2 -0.00245 0.00689 0.00066 -0.00254 0.00598 A3 0.00072 -0.08373 0.00398 0.00504 0.00332 A4 0.00136 0.00403 -0.00180 -0.00015 0.00024 A5 -0.00107 0.00476 -0.00022 -0.00053 0.00116 A6 0.00017 -0.00017 -0.00032 -0.00056 0.00127 A7 -0.01539 0.00134 0.02544 0.00300 -0.01613 A8 0.05504 -0.15375 -0.03568 0.02626 0.02713 A9 0.04807 -0.08504 -0.01573 0.03793 -0.00510 A10 -0.01440 0.00838 -0.00152 0.00067 -0.00172 A11 -0.00007 0.02908 -0.02181 0.01926 -0.01519 A12 0.00359 -0.04043 0.00208 0.00099 -0.00369 A13 -0.00281 0.04492 -0.00102 0.00016 -0.01268 A14 0.00194 0.04434 0.00496 -0.01755 -0.00037 D1 -0.00284 0.02515 0.00124 0.00090 -0.00237 D2 0.00021 0.03685 -0.00100 0.00074 -0.00349 D3 0.00127 -0.00718 -0.00179 -0.00026 -0.00021 D4 0.00218 0.00294 -0.00092 0.00093 -0.00019 D5 0.00245 -0.00148 -0.00059 0.00025 0.00048 D6 -0.03813 0.01937 -0.00339 0.01069 -0.02426 D7 0.06216 -0.05464 -0.00290 0.00482 0.02615 D8 -0.01779 0.08465 -0.01103 -0.00245 0.00388 D9 0.00147 -0.00418 0.00276 0.00096 -0.00096 D10 0.02900 0.02568 -0.00345 0.01414 0.00908 D11 -0.00231 -0.00845 -0.00527 0.00022 -0.00078 D12 -0.00622 -0.00641 0.00265 0.00724 0.01158 D13 0.00147 0.00696 -0.00318 -0.01337 -0.00557 A1 A2 A3 A4 A5 A1 0.26031 A2 0.11661 0.28450 A3 -0.07198 -0.02328 0.79169 A4 0.00015 0.00068 -0.03612 0.26617 A5 -0.00397 -0.00437 0.02226 0.09243 0.26335 A6 0.00488 0.02335 0.13760 -0.02194 0.00616 A7 0.00707 -0.01023 -0.02483 0.01116 0.01847 A8 -0.11282 -0.03823 0.78648 -0.03631 -0.04938 A9 -0.08007 -0.05673 0.50191 -0.03616 -0.05059 A10 -0.00440 -0.00387 0.01207 -0.00512 0.00155 A11 -0.01607 0.00712 0.13318 -0.01564 -0.01560 A12 -0.00007 0.00109 0.00520 -0.00165 -0.00009 A13 -0.00136 -0.00277 -0.01752 0.00070 0.00065 A14 -0.00009 0.00042 0.00733 -0.00069 -0.00050 D1 -0.02754 -0.05803 -0.07473 -0.00531 -0.00139 D2 0.03902 -0.03085 -0.14031 0.00048 0.00105 D3 0.00393 0.00350 -0.01301 -0.01249 -0.05072 D4 -0.00598 -0.00215 0.00473 0.04876 0.01821 D5 0.00468 -0.01073 -0.02981 -0.00468 0.00409 D6 -0.00253 -0.00084 -0.00402 0.00377 0.00501 D7 -0.03370 -0.06009 0.21991 -0.03834 -0.00153 D8 0.02360 -0.04046 -0.31200 0.01178 0.00670 D9 -0.00150 -0.00142 0.00695 0.00041 0.00083 D10 -0.02960 -0.04463 0.05432 -0.02008 -0.02202 D11 0.00041 0.00116 -0.00015 0.00115 0.00030 D12 -0.00475 0.00012 0.00616 -0.00321 -0.00227 D13 0.00669 -0.00280 -0.06483 0.00567 0.00479 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00451 11.34030 A8 -0.01193 -11.19588 14.19790 A9 -0.01098 0.04609 2.60590 3.20003 A10 -0.00111 -0.03110 0.07739 0.08628 0.19613 A11 -0.00504 0.05108 0.44384 0.75915 0.01306 A12 0.00024 -0.00713 0.01231 -0.00190 -0.00554 A13 0.00084 0.02145 -0.08226 -0.09394 -0.00160 A14 -0.00053 -0.01128 -0.02843 -0.03221 -0.00235 D1 -0.00084 -0.01108 -0.09873 -0.01325 0.00100 D2 0.00135 0.01784 -0.16252 -0.02341 -0.00291 D3 -0.00892 -0.00413 0.02873 -0.03069 -0.00764 D4 -0.00455 -0.01114 -0.00867 0.04067 -0.00638 D5 -0.02725 -0.00656 0.00993 0.00420 0.00060 D6 -0.00202 -0.25291 0.27534 -0.07770 0.06677 D7 -0.00126 0.41267 0.84274 1.28980 -0.03063 D8 0.00465 0.28904 -0.57662 -0.29461 0.04133 D9 0.00004 -0.12300 0.18097 0.01075 -0.00479 D10 -0.00315 0.10808 1.11046 1.31756 0.00910 D11 -0.00019 -0.02034 0.01146 -0.01368 -0.02673 D12 0.00054 0.00698 -0.02835 -0.11037 0.00167 D13 0.00136 0.01271 0.00546 -0.01670 0.00067 A11 A12 A13 A14 D1 A11 0.79313 A12 0.14355 0.29837 A13 -0.01218 0.00571 0.26247 A14 -0.01442 -0.02225 0.09014 0.26311 D1 0.00416 0.00007 -0.00160 0.00056 0.15953 D2 -0.06486 -0.00259 0.00334 -0.00217 0.10328 D3 -0.00696 -0.00138 0.00216 0.00280 -0.00078 D4 0.01026 0.00029 -0.00259 -0.00221 0.00211 D5 -0.00016 0.00037 -0.00010 -0.00068 0.01735 D6 0.04855 -0.00778 0.01166 0.00042 0.00072 D7 0.00104 0.00690 -0.03261 -0.03780 -0.01080 D8 -0.28656 -0.03131 0.03219 -0.04187 0.04356 D9 0.00599 0.01798 0.00012 0.00039 0.00008 D10 0.18605 -0.03015 -0.01880 -0.05369 0.00762 D11 0.02860 0.02708 -0.00394 0.00449 -0.00078 D12 -0.08460 0.00557 -0.02194 -0.05122 0.00277 D13 -0.04509 0.00700 0.05554 0.01397 -0.00563 D2 D3 D4 D5 D6 D2 0.23007 D3 -0.00173 0.15170 D4 -0.00389 -0.03158 0.13668 D5 0.03666 -0.01994 -0.01530 0.09902 D6 0.00090 0.00247 -0.00393 0.00094 0.94885 D7 0.12343 -0.10597 -0.04657 -0.00310 -0.94646 D8 0.19700 -0.00453 0.00008 -0.00364 0.25876 D9 -0.00095 0.00075 -0.00431 -0.00087 0.23607 D10 0.05044 -0.01398 0.01492 -0.00018 0.01583 D11 0.00054 -0.00003 -0.00029 -0.00172 0.00221 D12 -0.00308 0.00029 0.00188 0.00021 -0.00467 D13 0.02162 0.00123 -0.00458 -0.00107 0.00224 D7 D8 D9 D10 D11 D7 2.09749 D8 0.05752 0.97615 D9 -0.21062 -0.13840 0.26678 D10 0.73687 0.30986 0.02788 1.10110 D11 -0.00326 0.00122 0.00315 -0.06292 0.09906 D12 0.00495 0.04012 -0.00302 0.00053 -0.01599 D13 0.05806 0.15442 0.00179 0.16102 -0.01853 D12 D13 D12 0.14535 D13 -0.04577 0.17525 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.73465 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 94 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04923 0.00001 0.00001 0.00000 0.00001 2.04924 B2 2.04880 -0.00008 0.00004 -0.00022 -0.00018 2.04862 B3 2.84741 0.00001 0.00000 0.00003 0.00003 2.84744 B4 2.48772 -0.00001 0.00000 -0.00004 -0.00003 2.48769 B5 2.02560 -0.00010 -0.00005 -0.00015 -0.00020 2.02540 B6 2.02937 0.00001 0.00000 0.00002 0.00002 2.02939 B7 2.03337 0.00000 -0.00001 0.00000 0.00000 2.03337 B8 6.47747 0.00001 0.00000 -0.00007 -0.00007 6.47740 B9 5.54442 0.00002 -0.00001 0.00007 0.00006 5.54448 B10 2.48772 -0.00001 0.00000 -0.00002 -0.00002 2.48770 B11 2.02595 -0.00003 0.00000 -0.00006 -0.00006 2.02589 B12 2.84744 0.00001 0.00000 0.00003 0.00003 2.84747 B13 2.03336 0.00000 -0.00001 0.00001 0.00000 2.03336 B14 2.04907 0.00000 0.00000 0.00000 0.00000 2.04906 B15 2.04850 -0.00003 0.00003 -0.00009 -0.00006 2.04844 A1 1.88329 0.00000 0.00000 0.00003 0.00003 1.88332 A2 1.92843 -0.00001 0.00000 -0.00004 -0.00004 1.92838 A3 2.15476 0.00000 0.00000 0.00001 0.00001 2.15477 A4 2.12676 0.00000 0.00000 0.00001 0.00001 2.12677 A5 2.12909 0.00001 0.00000 0.00004 0.00004 2.12912 A6 2.03266 0.00000 0.00000 0.00001 0.00001 2.03267 A7 1.78695 0.00004 0.00001 -0.00001 0.00000 1.78694 A8 1.48548 0.00000 0.00000 -0.00003 -0.00003 1.48545 A9 1.48545 0.00002 0.00000 -0.00002 -0.00002 1.48542 A10 1.34076 -0.00001 0.00000 -0.00004 -0.00004 1.34072 A11 2.15480 -0.00001 0.00000 -0.00002 -0.00002 2.15478 A12 2.09172 0.00001 0.00000 0.00002 0.00002 2.09174 A13 1.93176 0.00000 0.00000 0.00001 0.00001 1.93177 A14 1.92843 -0.00001 0.00000 -0.00004 -0.00004 1.92839 D1 2.11411 0.00000 0.00000 -0.00001 -0.00001 2.11411 D2 0.61699 0.00001 0.00000 -0.00002 -0.00002 0.61697 D3 -0.08368 0.00004 0.00000 0.00022 0.00022 -0.08346 D4 3.05497 -0.00001 0.00000 -0.00003 -0.00003 3.05494 D5 3.04535 0.00001 0.00000 0.00008 0.00008 3.04543 D6 1.14210 -0.00004 0.00000 -0.00001 -0.00001 1.14209 D7 1.15872 0.00007 0.00000 0.00008 0.00008 1.15880 D8 -0.95534 -0.00001 0.00000 -0.00004 -0.00004 -0.95538 D9 1.21480 -0.00001 0.00000 -0.00002 -0.00002 1.21478 D10 1.15872 0.00005 0.00000 0.00008 0.00008 1.15880 D11 -1.88353 0.00000 0.00000 -0.00001 0.00000 -1.88354 D12 -3.58114 -0.00002 0.00000 -0.00008 -0.00008 -3.58122 D13 0.61698 0.00003 0.00000 0.00005 0.00005 0.61703 Item Value Threshold Pt 54 Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in energy=-3.012278D-08 Optimization completed. -- Optimized point # 54 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0844 -DE/DX = -0.0002 ! ! B2 1.0841 -DE/DX = -0.0002 ! ! B3 1.5068 -DE/DX = -0.0004 ! ! B4 1.3164 -DE/DX = -0.0015 ! ! B5 1.0718 -DE/DX = -0.0002 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.076 -DE/DX = 0.0001 ! ! B8 3.4277 -DE/DX = 0.0009 ! ! B9 2.934 -DE/DX = 0.0113 ! ! B10 1.3164 -DE/DX = -0.0015 ! ! B11 1.0721 -DE/DX = -0.0003 ! ! B12 1.5068 -DE/DX = -0.0004 ! ! B13 1.076 -DE/DX = 0.0001 ! ! B14 1.0843 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = -0.0001 ! ! A1 107.9063 -DE/DX = -0.0005 ! ! A2 110.4883 -DE/DX = -0.0006 ! ! A3 123.4593 -DE/DX = -0.0076 ! ! A4 121.8551 -DE/DX = 0.0006 ! ! A5 121.9897 -DE/DX = -0.0008 ! ! A6 116.4633 -DE/DX = -0.0003 ! ! A7 102.3842 -DE/DX = -0.0035 ! ! A8 85.1102 -DE/DX = 0.0038 ! ! A9 85.1085 -DE/DX = 0.0025 ! ! A10 76.8178 -DE/DX = 0.0014 ! ! A11 123.4601 -DE/DX = -0.0072 ! ! A12 119.848 -DE/DX = 0.0004 ! ! A13 110.6823 -DE/DX = 0.0004 ! ! A14 110.4888 -DE/DX = -0.0003 ! ! D1 121.1293 -DE/DX = 0.0001 ! ! D2 35.35 -DE/DX = -0.0009 ! ! D3 -4.7818 -DE/DX = -0.0011 ! ! D4 175.0354 -DE/DX = 0.0018 ! ! D5 174.4901 -DE/DX = 0.0004 ! ! D6 65.437 -DE/DX = -0.0017 ! ! D7 66.3944 -DE/DX = -0.0007 ! ! D8 -54.739 -DE/DX = 0.009 ! ! D9 69.6015 -DE/DX = 0.0003 ! ! D10 66.3942 -DE/DX = -0.0012 ! ! D11 -107.9186 -DE/DX = -0.0004 ! ! D12 -205.1887 -DE/DX = -0.0004 ! ! D13 35.3534 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.56010 NET REACTION COORDINATE UP TO THIS POINT = 5.39513 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083765( 1) 3 3 H 1 1.080348( 2) 2 107.909( 16) 4 4 C 1 1.507126( 3) 3 110.469( 17) 2 121.066( 30) 0 5 5 C 4 1.316167( 4) 1 123.500( 18) 3 35.057( 31) 0 6 6 H 5 1.073326( 5) 4 121.848( 19) 1 -4.542( 32) 0 7 7 H 5 1.073922( 6) 4 122.007( 20) 1 175.216( 33) 0 8 8 H 4 1.076379( 7) 1 116.446( 21) 5 174.690( 34) 0 9 9 H 5 3.447989( 8) 4 101.978( 22) 1 65.401( 35) 0 10 10 C 5 2.951536( 9) 4 84.865( 23) 1 66.394( 36) 0 11 11 C 10 1.316328( 10) 5 84.860( 24) 4 -54.661( 37) 0 12 12 H 10 1.071812( 11) 5 76.762( 25) 4 69.762( 38) 0 13 13 C 11 1.507070( 12) 10 123.499( 26) 5 66.388( 39) 0 14 14 H 11 1.076453( 13) 10 119.847( 27) 5 -108.127( 40) 0 15 15 H 13 1.084435( 14) 11 110.642( 28) 10 -205.524( 41) 0 16 16 H 13 1.081791( 15) 11 110.467( 29) 10 35.069( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083765 3 1 0 1.028002 0.000000 -0.332213 4 6 0 -0.725555 1.209453 -0.531245 5 6 0 -0.490275 1.736218 -1.714232 6 1 0 0.293452 1.371917 -2.350695 7 1 0 -1.072657 2.551813 -2.100167 8 1 0 -1.529879 1.590262 0.074260 9 1 0 -1.519512 -0.779724 -3.835395 10 6 0 -1.592881 -0.791843 -2.765294 11 6 0 -0.679777 -1.366078 -2.010832 12 1 0 -2.450594 -0.306277 -2.344181 13 6 0 -0.692582 -1.314335 -0.504704 14 1 0 0.176789 -1.831690 -2.467178 15 1 0 -0.167817 -2.167165 -0.088410 16 1 0 -1.708678 -1.336050 -0.134098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083765 0.000000 3 H 1.080348 1.749795 0.000000 4 C 1.507126 2.144170 2.139474 0.000000 5 C 2.488658 3.329206 2.688791 1.316167 0.000000 6 H 2.737524 3.709958 2.548724 2.091690 1.073326 7 H 3.474628 4.218976 3.748356 2.093782 1.073922 8 H 2.207936 2.426636 3.039228 1.076379 2.073834 9 H 4.198469 5.207208 4.401145 3.937588 3.447989 10 C 3.288029 4.240229 3.662775 3.122245 2.951536 11 C 2.524225 3.450332 2.756889 2.970628 3.122199 12 H 3.405055 4.224930 4.030192 2.925737 2.900254 13 C 1.569036 2.174944 2.172012 2.524143 3.287820 14 H 3.077874 3.999442 2.939000 3.716262 3.707003 15 H 2.175450 2.469567 2.487173 3.450902 4.240717 16 H 2.173153 2.487529 3.051835 2.757507 3.663354 6 7 8 9 10 6 H 0.000000 7 H 1.822408 0.000000 8 H 3.041812 2.421108 0.000000 9 H 3.181310 3.782835 4.571909 0.000000 10 C 2.900345 3.448632 3.706948 1.072681 0.000000 11 C 2.925628 3.938554 3.716212 2.092366 1.316328 12 H 3.216546 3.182284 3.208339 1.820655 1.071812 13 C 3.405275 4.199650 3.077816 3.473200 2.488735 14 H 3.207846 4.572845 4.591446 2.419935 2.074099 15 H 4.225614 5.209093 3.999992 4.218052 3.329869 16 H 4.031739 4.402889 2.939164 3.747650 2.689380 11 12 13 14 15 11 C 0.000000 12 H 2.090477 0.000000 13 C 1.507070 2.736871 0.000000 14 H 1.076453 3.040584 2.207887 0.000000 15 H 2.144655 3.709781 1.084435 2.426898 0.000000 16 H 2.140483 2.548595 1.081791 3.040380 1.751312 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.909 H2-C1-C4=110.6396 H3-C1-C4=110.4688 C1-C4-C5=123.5003 C4-C5-H6=121.8479 C4-C5-H7=122.0067 H6-C5-H7=116.145 C1-C4-H8=116.4464 C5-C4-H8=119.8414 C4-C5-H9=101.9782 H6-C5-H9= 66.7654 H7-C5-H9= 99.8579 C4-C5-C10= 84.8646 H6-C5-C10= 76.7556 H7-C5-C10=108.6588 H9-C5-C10= 17.1421 C5-C10-C11= 84.8599 C5-C10-H12= 76.7619 C11-C10-H12=121.84 C10-C11-C13=123.4993 C10-C11-H14=119.8472 C13-C11-H14=116.4414 C11-C13-H15=110.6421 C11-C13-H16=110.4667 H15-C13-H16=107.8918 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754940 1.203459 -0.213095 2 1 0 -1.223426 2.105016 0.164081 3 1 0 -0.811072 1.226200 -1.291745 4 6 0 -1.449315 -0.021134 0.325090 5 6 0 -1.447501 -1.185714 -0.288137 6 1 0 -1.003862 -1.314983 -1.256901 7 1 0 -1.885693 -2.061641 0.152372 8 1 0 -1.890106 0.068588 1.302968 9 1 0 1.884845 -2.060740 -0.152388 10 6 0 1.447192 -1.186170 0.288330 11 6 0 1.449289 -0.021509 -0.325087 12 1 0 1.004239 -1.314878 1.255806 13 6 0 0.755151 1.203223 0.212933 14 1 0 1.890124 0.068126 -1.303034 15 1 0 1.224202 2.105238 -0.164369 16 1 0 0.811495 1.226146 1.293013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6700571 3.3512623 2.2198366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8423470325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.682690209 A.U. after 12 cycles Convg = 0.8803D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001821761 0.000094333 -0.001430089 2 1 0.000211835 -0.000029364 0.000303887 3 1 0.002276416 -0.000074411 -0.001118609 4 6 0.000542765 0.001743595 0.001888945 5 6 0.002630223 0.006668743 0.003205301 6 1 -0.000513900 0.000998111 0.000750709 7 1 0.000306803 0.000788229 0.000668648 8 1 0.000271565 -0.000046081 0.000125381 9 1 -0.000165015 -0.000993327 -0.001152663 10 6 -0.001402419 -0.007599076 -0.002165622 11 6 -0.000111614 -0.002543498 -0.000448540 12 1 -0.000391196 -0.000469774 -0.000336069 13 6 0.000063238 0.001170269 -0.000974827 14 1 -0.000198525 -0.000116163 0.000225803 15 1 -0.000254343 0.000086518 0.000067941 16 1 -0.001444073 0.000321895 0.000389804 ------------------------------------------------------------------- Cartesian Forces: Max 0.007599076 RMS 0.001839130 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000304( 1) 3 H 1 0.002510( 2) 2 -0.000434( 16) 4 C 1 -0.000463( 3) 3 -0.000494( 17) 2 0.000057( 30) 0 5 C 4 -0.001147( 4) 1 -0.007411( 18) 3 -0.000990( 31) 0 6 H 5 -0.001159( 5) 4 0.000584( 19) 1 -0.001086( 32) 0 7 H 5 0.000192( 6) 4 -0.000796( 20) 1 0.001697( 33) 0 8 H 4 -0.000149( 7) 1 -0.000331( 21) 5 0.000378( 34) 0 9 H 5 0.001483( 8) 4 0.002006( 22) 1 -0.001396( 35) 0 10 C 5 0.010388( 9) 4 -0.002249( 23) 1 -0.001218( 36) 0 11 C 10 -0.001302( 10) 5 0.001846( 24) 4 0.008848( 37) 0 12 H 10 -0.000032( 11) 5 0.001375( 25) 4 0.000310( 38) 0 13 C 11 -0.000449( 12) 10 -0.007041( 26) 5 -0.001680( 39) 0 14 H 11 -0.000203( 13) 10 0.000337( 27) 5 -0.000330( 40) 0 15 H 13 -0.000165( 14) 11 0.000287( 28) 10 -0.000332( 41) 0 16 H 13 0.001483( 15) 11 -0.000231( 29) 10 -0.000684( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010388124 RMS 0.002823206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 55 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38306 B2 0.00802 0.37434 B3 0.00640 0.00344 0.50976 B4 0.00697 -0.00492 0.05250 0.59286 B5 0.00279 0.00434 -0.00350 -0.00701 0.40052 B6 -0.00001 -0.00141 0.00148 0.01402 0.00476 B7 0.00079 -0.00034 0.00877 0.00992 0.00041 B8 -0.00035 -0.00445 0.00148 0.00298 -0.00590 B9 -0.00083 0.01238 -0.03289 0.05324 0.01654 B10 0.00368 -0.00438 -0.01472 -0.00084 -0.00638 B11 -0.00057 0.00239 -0.00631 -0.00335 -0.00013 B12 -0.00233 0.00044 -0.03868 -0.02090 -0.00248 B13 0.00000 -0.00047 0.00258 0.00449 -0.00002 B14 0.00379 -0.00116 -0.00630 0.00067 0.00012 B15 -0.00924 -0.00154 0.00488 0.00320 0.00340 A1 0.00432 0.01981 -0.02257 -0.03135 -0.00373 A2 -0.01258 0.01326 0.01514 -0.01571 0.00345 A3 0.01697 -0.01371 0.07356 0.17586 0.00587 A4 -0.00144 0.00329 0.00024 0.03134 0.00283 A5 0.00140 0.00189 0.01199 0.03317 -0.02017 A6 -0.00118 0.00496 0.04100 -0.03782 -0.00415 A7 0.01294 -0.02576 -0.00236 -0.02200 -0.05090 A8 0.00383 0.04423 -0.06552 0.31680 0.09757 A9 0.00205 0.02898 -0.12495 0.14309 0.03340 A10 0.00167 -0.00096 0.00750 -0.00777 -0.00054 A11 0.00103 -0.00368 -0.07528 0.00851 0.01531 A12 0.00104 -0.00099 -0.00081 0.00258 0.00089 A13 0.00324 -0.00235 0.01547 -0.00637 -0.00142 A14 -0.00206 0.00024 0.00258 -0.00061 -0.00096 D1 0.00612 0.00127 0.01239 -0.01442 0.00322 D2 -0.00748 0.00468 0.00021 -0.04631 -0.00792 D3 -0.00117 0.00302 -0.00980 0.01696 0.01447 D4 0.00037 -0.00023 0.00560 -0.00635 -0.00659 D5 -0.00056 0.00020 -0.00316 0.01076 0.00188 D6 -0.01955 -0.00158 0.00504 -0.02800 0.06149 D7 0.02099 0.02195 0.02467 0.13070 -0.06171 D8 -0.00435 0.01260 0.06978 -0.09044 -0.01286 D9 -0.00183 0.00106 -0.00228 -0.00466 0.00112 D10 0.00644 0.01884 -0.03285 0.01208 0.01421 D11 0.00100 -0.00161 0.00223 -0.00145 -0.00037 D12 0.00201 -0.00277 0.02708 0.02486 0.00418 D13 0.00299 0.00145 0.00696 -0.03653 -0.00711 B6 B7 B8 B9 B10 B6 0.39260 B7 0.00086 0.38813 B8 0.00136 -0.00264 0.15496 B9 -0.00524 -0.00109 -0.07724 0.24486 B10 0.00806 0.00337 -0.00416 0.06538 0.59970 B11 0.00125 0.00056 0.00248 0.00973 0.00103 B12 -0.00040 0.00145 0.00136 -0.03348 0.04540 B13 -0.00018 -0.00108 -0.00326 0.00095 0.01058 B14 0.00049 0.00037 -0.00127 0.00718 0.00361 B15 -0.00056 0.00072 0.00290 -0.00567 0.00181 A1 -0.00088 0.00212 -0.00265 -0.00627 -0.01057 A2 -0.00196 0.00826 -0.00284 -0.00525 -0.00430 A3 0.01039 -0.02032 0.00716 0.08019 0.01382 A4 -0.02002 0.00419 -0.00295 -0.00852 -0.01090 A5 0.00212 -0.00228 -0.00101 -0.00911 -0.00916 A6 0.00080 0.00101 0.00112 -0.00364 -0.00007 A7 0.01045 0.01314 1.07865 -0.43239 -0.02064 A8 -0.01959 -0.02217 -1.02803 0.91741 0.17192 A9 -0.00383 -0.01355 0.05350 0.51478 0.26433 A10 0.00076 0.00161 0.00241 0.04089 -0.03025 A11 0.00118 0.00102 0.00643 0.08772 0.21433 A12 -0.00007 0.00063 -0.00141 0.00226 0.04255 A13 0.00019 0.00108 -0.00127 -0.00740 -0.01112 A14 0.00068 -0.00040 -0.00217 -0.00583 -0.00281 D1 0.00094 -0.00014 0.00035 -0.00680 0.02566 D2 -0.00001 -0.00190 -0.00016 0.01142 -0.01311 D3 0.00890 0.00004 0.00469 -0.04198 0.00826 D4 -0.00893 -0.00120 -0.00431 0.02562 0.00202 D5 -0.00074 0.00581 -0.00083 -0.00023 0.00035 D6 -0.02285 -0.00415 -0.04263 0.02821 0.03267 D7 0.01910 -0.00270 0.06984 0.20350 -0.03081 D8 -0.00492 -0.00329 0.00804 -0.02182 -0.09549 D9 -0.00092 -0.00164 -0.00283 -0.00038 0.03061 D10 -0.00744 -0.00759 0.03761 0.20052 0.11301 D11 -0.00021 0.00071 0.00822 -0.00876 0.00002 D12 -0.00013 0.00121 0.00246 -0.00764 -0.01559 D13 -0.00050 -0.00024 -0.00357 0.01847 -0.03068 B11 B12 B13 B14 B15 B11 0.39789 B12 -0.00421 0.51668 B13 0.00032 0.00793 0.38707 B14 -0.00138 0.00036 0.00188 0.39081 B15 0.00185 0.00557 0.00010 0.00828 0.37720 A1 -0.00196 0.02164 -0.00007 -0.00122 0.00244 A2 -0.00245 0.00689 0.00066 -0.00254 0.00598 A3 0.00072 -0.08373 0.00398 0.00504 0.00332 A4 0.00136 0.00403 -0.00180 -0.00015 0.00024 A5 -0.00107 0.00476 -0.00022 -0.00053 0.00116 A6 0.00017 -0.00017 -0.00032 -0.00056 0.00127 A7 -0.01539 0.00134 0.02544 0.00300 -0.01613 A8 0.05504 -0.15375 -0.03568 0.02626 0.02713 A9 0.04807 -0.08504 -0.01573 0.03793 -0.00510 A10 -0.01440 0.00838 -0.00152 0.00067 -0.00172 A11 -0.00007 0.02908 -0.02181 0.01926 -0.01519 A12 0.00359 -0.04043 0.00208 0.00099 -0.00369 A13 -0.00281 0.04492 -0.00102 0.00016 -0.01268 A14 0.00194 0.04434 0.00496 -0.01755 -0.00037 D1 -0.00284 0.02515 0.00124 0.00090 -0.00237 D2 0.00021 0.03685 -0.00100 0.00074 -0.00349 D3 0.00127 -0.00718 -0.00179 -0.00026 -0.00021 D4 0.00218 0.00294 -0.00092 0.00093 -0.00019 D5 0.00245 -0.00148 -0.00059 0.00025 0.00048 D6 -0.03813 0.01937 -0.00339 0.01069 -0.02426 D7 0.06216 -0.05464 -0.00290 0.00482 0.02615 D8 -0.01779 0.08465 -0.01103 -0.00245 0.00388 D9 0.00147 -0.00418 0.00276 0.00096 -0.00096 D10 0.02900 0.02568 -0.00345 0.01414 0.00908 D11 -0.00231 -0.00845 -0.00527 0.00022 -0.00078 D12 -0.00622 -0.00641 0.00265 0.00724 0.01158 D13 0.00147 0.00696 -0.00318 -0.01337 -0.00557 A1 A2 A3 A4 A5 A1 0.26031 A2 0.11661 0.28450 A3 -0.07198 -0.02328 0.79169 A4 0.00015 0.00068 -0.03612 0.26617 A5 -0.00397 -0.00437 0.02226 0.09243 0.26335 A6 0.00488 0.02335 0.13760 -0.02194 0.00616 A7 0.00707 -0.01023 -0.02483 0.01116 0.01847 A8 -0.11282 -0.03823 0.78648 -0.03631 -0.04938 A9 -0.08007 -0.05673 0.50191 -0.03616 -0.05059 A10 -0.00440 -0.00387 0.01207 -0.00512 0.00155 A11 -0.01607 0.00712 0.13318 -0.01564 -0.01560 A12 -0.00007 0.00109 0.00520 -0.00165 -0.00009 A13 -0.00136 -0.00277 -0.01752 0.00070 0.00065 A14 -0.00009 0.00042 0.00733 -0.00069 -0.00050 D1 -0.02754 -0.05803 -0.07473 -0.00531 -0.00139 D2 0.03902 -0.03085 -0.14031 0.00048 0.00105 D3 0.00393 0.00350 -0.01301 -0.01249 -0.05072 D4 -0.00598 -0.00215 0.00473 0.04876 0.01821 D5 0.00468 -0.01073 -0.02981 -0.00468 0.00409 D6 -0.00253 -0.00084 -0.00402 0.00377 0.00501 D7 -0.03370 -0.06009 0.21991 -0.03834 -0.00153 D8 0.02360 -0.04046 -0.31200 0.01178 0.00670 D9 -0.00150 -0.00142 0.00695 0.00041 0.00083 D10 -0.02960 -0.04463 0.05432 -0.02008 -0.02202 D11 0.00041 0.00116 -0.00015 0.00115 0.00030 D12 -0.00475 0.00012 0.00616 -0.00321 -0.00227 D13 0.00669 -0.00280 -0.06483 0.00567 0.00479 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00451 11.34030 A8 -0.01193 -11.19588 14.19790 A9 -0.01098 0.04609 2.60590 3.20003 A10 -0.00111 -0.03110 0.07739 0.08628 0.19613 A11 -0.00504 0.05108 0.44384 0.75915 0.01306 A12 0.00024 -0.00713 0.01231 -0.00190 -0.00554 A13 0.00084 0.02145 -0.08226 -0.09394 -0.00160 A14 -0.00053 -0.01128 -0.02843 -0.03221 -0.00235 D1 -0.00084 -0.01108 -0.09873 -0.01325 0.00100 D2 0.00135 0.01784 -0.16252 -0.02341 -0.00291 D3 -0.00892 -0.00413 0.02873 -0.03069 -0.00764 D4 -0.00455 -0.01114 -0.00867 0.04067 -0.00638 D5 -0.02725 -0.00656 0.00993 0.00420 0.00060 D6 -0.00202 -0.25291 0.27534 -0.07770 0.06677 D7 -0.00126 0.41267 0.84274 1.28980 -0.03063 D8 0.00465 0.28904 -0.57662 -0.29461 0.04133 D9 0.00004 -0.12300 0.18097 0.01075 -0.00479 D10 -0.00315 0.10808 1.11046 1.31756 0.00910 D11 -0.00019 -0.02034 0.01146 -0.01368 -0.02673 D12 0.00054 0.00698 -0.02835 -0.11037 0.00167 D13 0.00136 0.01271 0.00546 -0.01670 0.00067 A11 A12 A13 A14 D1 A11 0.79313 A12 0.14355 0.29837 A13 -0.01218 0.00571 0.26247 A14 -0.01442 -0.02225 0.09014 0.26311 D1 0.00416 0.00007 -0.00160 0.00056 0.15953 D2 -0.06486 -0.00259 0.00334 -0.00217 0.10328 D3 -0.00696 -0.00138 0.00216 0.00280 -0.00078 D4 0.01026 0.00029 -0.00259 -0.00221 0.00211 D5 -0.00016 0.00037 -0.00010 -0.00068 0.01735 D6 0.04855 -0.00778 0.01166 0.00042 0.00072 D7 0.00104 0.00690 -0.03261 -0.03780 -0.01080 D8 -0.28656 -0.03131 0.03219 -0.04187 0.04356 D9 0.00599 0.01798 0.00012 0.00039 0.00008 D10 0.18605 -0.03015 -0.01880 -0.05369 0.00762 D11 0.02860 0.02708 -0.00394 0.00449 -0.00078 D12 -0.08460 0.00557 -0.02194 -0.05122 0.00277 D13 -0.04509 0.00700 0.05554 0.01397 -0.00563 D2 D3 D4 D5 D6 D2 0.23007 D3 -0.00173 0.15170 D4 -0.00389 -0.03158 0.13668 D5 0.03666 -0.01994 -0.01530 0.09902 D6 0.00090 0.00247 -0.00393 0.00094 0.94885 D7 0.12343 -0.10597 -0.04657 -0.00310 -0.94646 D8 0.19700 -0.00453 0.00008 -0.00364 0.25876 D9 -0.00095 0.00075 -0.00431 -0.00087 0.23607 D10 0.05044 -0.01398 0.01492 -0.00018 0.01583 D11 0.00054 -0.00003 -0.00029 -0.00172 0.00221 D12 -0.00308 0.00029 0.00188 0.00021 -0.00467 D13 0.02162 0.00123 -0.00458 -0.00107 0.00224 D7 D8 D9 D10 D11 D7 2.09749 D8 0.05752 0.97615 D9 -0.21062 -0.13840 0.26678 D10 0.73687 0.30986 0.02788 1.10110 D11 -0.00326 0.00122 0.00315 -0.06292 0.09906 D12 0.00495 0.04012 -0.00302 0.00053 -0.01599 D13 0.05806 0.15442 0.00179 0.16102 -0.01853 D12 D13 D12 0.14535 D13 -0.04577 0.17525 ANGLE THETA= 113.77305 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 93 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04802 0.00048 0.00000 0.00105 0.00105 2.04907 B2 2.04156 0.00276 0.00000 0.00605 0.00605 2.04762 B3 2.84805 -0.00011 0.00000 -0.00025 -0.00025 2.84781 B4 2.48720 0.00019 0.00000 0.00041 0.00041 2.48761 B5 2.02829 -0.00104 0.00000 -0.00217 -0.00217 2.02612 B6 2.02942 -0.00003 0.00000 -0.00004 -0.00004 2.02938 B7 2.03406 -0.00026 0.00000 -0.00056 -0.00056 2.03350 B8 6.51575 0.00066 0.00000 0.00106 0.00106 6.51682 B9 5.57759 0.00017 0.00000 -0.00017 -0.00017 5.57743 B10 2.48750 -0.00006 0.00000 0.00009 0.00009 2.48759 B11 2.02543 0.00024 0.00000 0.00054 0.00054 2.02597 B12 2.84795 -0.00009 0.00000 -0.00018 -0.00018 2.84777 B13 2.03420 -0.00032 0.00000 -0.00068 -0.00068 2.03352 B14 2.04928 -0.00005 0.00000 -0.00012 -0.00012 2.04916 B15 2.04429 0.00160 0.00000 0.00352 0.00352 2.04781 A1 1.88337 -0.00002 0.00000 -0.00023 -0.00023 1.88314 A2 1.92804 0.00000 0.00000 0.00000 0.00000 1.92805 A3 2.15549 -0.00001 0.00000 -0.00005 -0.00005 2.15544 A4 2.12665 0.00000 0.00000 -0.00003 -0.00003 2.12661 A5 2.12942 -0.00009 0.00000 -0.00034 -0.00034 2.12907 A6 2.03237 -0.00002 0.00000 -0.00006 -0.00006 2.03231 A7 1.77985 0.00073 0.00000 0.00032 0.00032 1.78018 A8 1.48117 -0.00033 0.00000 0.00002 0.00002 1.48119 A9 1.48109 0.00006 0.00000 0.00007 0.00007 1.48116 A10 1.33975 0.00008 0.00000 0.00026 0.00026 1.34000 A11 2.15547 -0.00009 0.00000 0.00001 0.00001 2.15547 A12 2.09173 0.00000 0.00000 -0.00007 -0.00007 2.09166 A13 1.93107 -0.00001 0.00000 0.00003 0.00003 1.93110 A14 1.92801 0.00001 0.00000 0.00007 0.00007 1.92808 D1 2.11300 -0.00002 0.00000 -0.00012 -0.00012 2.11289 D2 0.61186 -0.00006 0.00000 0.00011 0.00011 0.61197 D3 -0.07927 -0.00010 0.00000 -0.00056 -0.00056 -0.07983 D4 3.05810 0.00002 0.00000 -0.00013 -0.00013 3.05797 D5 3.04891 -0.00003 0.00000 -0.00032 -0.00032 3.04859 D6 1.14146 -0.00002 0.00000 -0.00008 -0.00008 1.14138 D7 1.15880 -0.00006 0.00000 -0.00024 -0.00024 1.15856 D8 -0.95402 -0.00004 0.00000 -0.00003 -0.00003 -0.95405 D9 1.21758 0.00006 0.00000 0.00009 0.00009 1.21767 D10 1.15868 -0.00005 0.00000 -0.00012 -0.00012 1.15857 D11 -1.88718 0.00003 0.00000 0.00018 0.00018 -1.88700 D12 -3.58707 -0.00004 0.00000 0.00001 0.00001 -3.58706 D13 0.61207 -0.00008 0.00000 -0.00013 -0.00013 0.61194 Item Value Threshold Pt 55 Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.006053 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in energy=-1.134445D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084323( 1) 3 3 H 1 1.083551( 2) 2 107.896( 16) 4 4 C 1 1.506995( 3) 3 110.469( 17) 2 121.060( 30) 0 5 5 C 4 1.316384( 4) 1 123.498( 18) 3 35.063( 31) 0 6 6 H 5 1.072177( 5) 4 121.846( 19) 1 -4.574( 32) 0 7 7 H 5 1.073899( 6) 4 121.987( 20) 1 175.209( 33) 0 8 8 H 4 1.076082( 7) 1 116.443( 21) 5 174.672( 34) 0 9 9 H 5 3.448551( 8) 4 101.997( 22) 1 65.396( 35) 0 10 10 C 5 2.951448( 9) 4 84.866( 23) 1 66.381( 36) 0 11 11 C 10 1.316375( 10) 5 84.864( 24) 4 -54.663( 37) 0 12 12 H 10 1.072099( 11) 5 76.777( 25) 4 69.767( 38) 0 13 13 C 11 1.506975( 12) 10 123.500( 26) 5 66.381( 39) 0 14 14 H 11 1.076092( 13) 10 119.843( 27) 5 -108.117( 40) 0 15 15 H 13 1.084370( 14) 11 110.644( 28) 10 -205.523( 41) 0 16 16 H 13 1.083652( 15) 11 110.471( 29) 10 35.061( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084323 3 1 0 1.031126 0.000000 -0.332962 4 6 0 -0.725330 1.209431 -0.531231 5 6 0 -0.489761 1.736293 -1.714359 6 1 0 0.293537 1.372634 -2.349780 7 1 0 -1.072271 2.551855 -2.100106 8 1 0 -1.529677 1.589930 0.073912 9 1 0 -1.518521 -0.779383 -3.836983 10 6 0 -1.591733 -0.791826 -2.765698 11 6 0 -0.678734 -1.366058 -2.011023 12 1 0 -2.450025 -0.306409 -2.344864 13 6 0 -0.691821 -1.314296 -0.504994 14 1 0 0.177748 -1.831254 -2.467098 15 1 0 -0.167154 -2.167048 -0.088585 16 1 0 -1.709711 -1.335919 -0.133869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084323 0.000000 3 H 1.083551 1.752689 0.000000 4 C 1.506995 2.144491 2.141768 0.000000 5 C 2.488696 3.329745 2.689994 1.316384 0.000000 6 H 2.737107 3.709899 2.548669 2.090895 1.072177 7 H 3.474503 4.219279 3.749538 2.093762 1.073899 8 H 2.207545 2.426669 3.041568 1.076082 2.073828 9 H 4.199498 5.208896 4.402987 3.938595 3.448551 10 C 3.287809 4.240668 3.663957 3.122263 2.951448 11 C 2.524086 3.450791 2.757829 2.970707 3.122228 12 H 3.405128 4.225616 4.032374 2.926023 2.900483 13 C 1.568760 2.175297 2.173825 2.524086 3.287778 14 H 3.077606 3.999710 2.938755 3.716032 3.706694 15 H 2.175290 2.469767 2.488311 3.450812 4.240671 16 H 2.173870 2.488329 3.055569 2.757845 3.663975 6 7 8 9 10 6 H 0.000000 7 H 1.821629 0.000000 8 H 3.040659 2.420924 0.000000 9 H 3.182217 3.783256 4.572621 0.000000 10 C 2.900365 3.448631 3.706750 1.073856 0.000000 11 C 2.925834 3.938636 3.716036 2.093695 1.316375 12 H 3.216573 3.182418 3.208367 1.821489 1.072099 13 C 3.404961 4.199553 3.077607 3.474437 2.488694 14 H 3.208126 4.572622 4.590919 2.420815 2.073797 15 H 4.225469 5.208982 3.999720 4.219276 3.329804 16 H 4.032310 4.403090 2.938737 3.749578 2.690071 11 12 13 14 15 11 C 0.000000 12 H 2.090880 0.000000 13 C 1.506975 2.737195 0.000000 14 H 1.076092 3.040606 2.207544 0.000000 15 H 2.144543 3.710023 1.084370 2.426734 0.000000 16 H 2.141852 2.548814 1.083652 3.041680 1.752800 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8959 H2-C1-C4=110.6409 H3-C1-C4=110.4689 C1-C4-C5=123.4976 C4-C5-H6=121.8459 C4-C5-H7=121.987 H6-C5-H7=116.1667 C1-C4-H8=116.443 C5-C4-H8=119.846 C4-C5-H9=101.9966 H6-C5-H9= 66.7798 H7-C5-H9= 99.8515 C4-C5-C10= 84.8657 H6-C5-C10= 76.7696 H7-C5-C10=108.6652 H9-C5-C10= 17.1588 C5-C10-C11= 84.8642 C5-C10-H12= 76.7766 C11-C10-H12=121.8518 C10-C11-C13=123.4996 C10-C11-H14=119.8431 C13-C11-H14=116.4438 C11-C13-H15=110.6437 C11-C13-H16=110.471 H15-C13-H16=107.8952 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755004 1.203289 -0.212793 2 1 0 -1.223971 2.105279 0.164356 3 1 0 -0.811170 1.226173 -1.294646 4 6 0 -1.449332 -0.021266 0.325174 5 6 0 -1.447260 -1.186000 -0.288225 6 1 0 -1.004305 -1.314875 -1.256081 7 1 0 -1.885437 -2.061811 0.152473 8 1 0 -1.889933 0.068342 1.302821 9 1 0 1.885505 -2.061655 -0.152530 10 6 0 1.447346 -1.185919 0.288230 11 6 0 1.449317 -0.021190 -0.325158 12 1 0 1.004551 -1.314913 1.256057 13 6 0 0.754929 1.203320 0.212778 14 1 0 1.889901 0.068403 -1.302825 15 1 0 1.223820 2.105397 -0.164391 16 1 0 0.811058 1.226252 1.294732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6694597 3.3511346 2.2198155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8214301808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.682703741 A.U. after 9 cycles Convg = 0.4676D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343915 0.000108135 -0.001701311 2 1 0.000254166 -0.000046790 -0.000110910 3 1 0.000144632 -0.000041730 -0.000390817 4 6 0.000739806 0.001781817 0.001477288 5 6 0.001981125 0.006850016 0.004004967 6 1 0.000092515 0.000706579 0.000228715 7 1 0.000297998 0.000800522 0.000645625 8 1 0.000113399 0.000034079 0.000244696 9 1 -0.000152377 -0.001036240 -0.000272349 10 6 -0.001559899 -0.007502222 -0.002898218 11 6 -0.000378463 -0.002359458 -0.000477510 12 1 -0.000201717 -0.000568402 -0.000388524 13 6 -0.001183327 0.001159626 -0.000515111 14 1 0.000012671 -0.000238374 0.000128822 15 1 -0.000271572 0.000063628 0.000099377 16 1 -0.000232875 0.000288812 -0.000074739 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502222 RMS 0.001802236 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000111( 1) 3 H 1 0.000258( 2) 2 -0.000521( 16) 4 C 1 -0.000435( 3) 3 -0.000567( 17) 2 0.000091( 30) 0 5 C 4 -0.001453( 4) 1 -0.007486( 18) 3 -0.000951( 31) 0 6 H 5 -0.000308( 5) 4 0.000611( 19) 1 -0.001053( 32) 0 7 H 5 0.000214( 6) 4 -0.000766( 20) 1 0.001685( 33) 0 8 H 4 0.000065( 7) 1 -0.000323( 21) 5 0.000384( 34) 0 9 H 5 0.000969( 8) 4 -0.002656( 22) 1 -0.001639( 35) 0 10 C 5 0.010737( 9) 4 0.002650( 23) 1 -0.000755( 36) 0 11 C 10 -0.001432( 10) 5 0.002082( 24) 4 0.008974( 37) 0 12 H 10 -0.000248( 11) 5 0.001340( 25) 4 0.000247( 38) 0 13 C 11 -0.000424( 12) 10 -0.007132( 26) 5 -0.001397( 39) 0 14 H 11 0.000059( 13) 10 0.000369( 27) 5 -0.000340( 40) 0 15 H 13 -0.000143( 14) 11 0.000338( 28) 10 -0.000383( 41) 0 16 H 13 0.000187( 15) 11 -0.000280( 29) 10 -0.000574( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010737236 RMS 0.002851882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 55 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38300 B2 0.00776 0.37350 B3 0.00706 0.00700 0.50962 B4 0.00917 0.00708 0.05264 0.59546 B5 0.00289 0.00465 -0.00485 -0.01154 0.40041 B6 0.00018 -0.00043 0.00142 0.01398 0.00439 B7 0.00083 -0.00015 0.00843 0.00879 0.00034 B8 -0.00010 -0.00296 0.00225 0.00586 -0.00647 B9 -0.00372 -0.00337 -0.03298 0.05011 0.02250 B10 0.00555 0.00575 -0.01480 0.00067 -0.01021 B11 -0.00066 0.00199 -0.00596 -0.00222 0.00002 B12 -0.00172 0.00372 -0.03881 -0.02077 -0.00372 B13 0.00005 -0.00028 0.00216 0.00310 -0.00009 B14 0.00382 -0.00101 -0.00634 0.00056 0.00007 B15 -0.00951 -0.00268 0.00695 0.01005 0.00383 A1 0.00447 0.02063 -0.02246 -0.03082 -0.00404 A2 -0.01223 0.01517 0.01520 -0.01517 0.00273 A3 0.01849 -0.00547 0.07345 0.17692 0.00275 A4 -0.00187 0.00097 0.00026 0.03101 0.00370 A5 0.00078 -0.00149 0.01204 0.03274 -0.01888 A6 -0.00144 0.00356 0.04103 -0.03797 -0.00362 A7 0.01652 -0.00526 0.00436 0.00462 -0.05867 A8 -0.00609 -0.01070 -0.07164 0.28615 0.11835 A9 -0.00455 -0.00684 -0.12430 0.13895 0.04694 A10 0.00199 0.00075 0.00751 -0.00745 -0.00119 A11 0.00258 0.00473 -0.07538 0.00967 0.01213 A12 0.00093 -0.00161 -0.00085 0.00236 0.00113 A13 0.00338 -0.00162 0.01537 -0.00659 -0.00169 A14 -0.00154 0.00309 0.00258 -0.00011 -0.00204 D1 0.00590 0.00006 0.01237 -0.01470 0.00367 D2 -0.00731 0.00561 0.00013 -0.04644 -0.00828 D3 -0.00130 0.00227 -0.00983 0.01673 0.01476 D4 0.00046 0.00028 0.00560 -0.00624 -0.00679 D5 -0.00040 0.00111 -0.00319 0.01080 0.00154 D6 -0.01103 0.04464 0.00410 -0.02299 0.04402 D7 0.00757 -0.05087 0.02602 0.12237 -0.03418 D8 -0.00673 -0.00033 0.06995 -0.09215 -0.00797 D9 -0.00104 0.00538 -0.00230 -0.00397 -0.00051 D10 0.00136 -0.00878 -0.03250 0.00834 0.02465 D11 0.00090 -0.00212 0.00226 -0.00144 -0.00018 D12 0.00278 0.00142 0.02704 0.02547 0.00260 D13 0.00232 -0.00221 0.00689 -0.03742 -0.00572 B6 B7 B8 B9 B10 B6 0.39258 B7 0.00076 0.38810 B8 0.00156 -0.00275 0.15567 B9 -0.00516 0.00039 -0.08097 0.24862 B10 0.00797 0.00241 -0.00183 0.06363 0.60040 B11 0.00134 0.00061 0.00255 0.00824 0.00200 B12 -0.00045 0.00113 0.00207 -0.03358 0.04532 B13 -0.00030 -0.00111 -0.00341 0.00278 0.00940 B14 0.00047 0.00036 -0.00125 0.00733 0.00351 B15 0.00002 0.00089 0.00361 -0.01468 0.00763 A1 -0.00085 0.00205 -0.00240 -0.00695 -0.01017 A2 -0.00196 0.00808 -0.00236 -0.00592 -0.00395 A3 0.01030 -0.02110 0.00903 0.07897 0.01426 A4 -0.02000 0.00441 -0.00348 -0.00814 -0.01104 A5 0.00216 -0.00196 -0.00178 -0.00862 -0.00933 A6 0.00082 0.00114 0.00080 -0.00347 -0.00012 A7 0.01216 0.01140 1.08664 -0.46683 0.00057 A8 -0.02091 -0.01716 -1.04379 0.95636 0.14926 A9 -0.00342 -0.01014 0.04543 0.51940 0.26286 A10 0.00075 0.00145 0.00281 0.04050 -0.03007 A11 0.00110 0.00022 0.00835 0.08638 0.21483 A12 -0.00007 0.00068 -0.00157 0.00254 0.04240 A13 0.00016 0.00101 -0.00115 -0.00710 -0.01134 A14 0.00066 -0.00066 -0.00151 -0.00641 -0.00255 D1 0.00095 -0.00002 0.00005 -0.00646 0.02550 D2 -0.00004 -0.00199 0.00001 0.01161 -0.01327 D3 0.00890 0.00011 0.00450 -0.04168 0.00810 D4 -0.00893 -0.00125 -0.00418 0.02549 0.00208 D5 -0.00076 0.00572 -0.00063 -0.00027 0.00034 D6 -0.02341 -0.00854 -0.03226 0.02268 0.03429 D7 0.01995 0.00422 0.05343 0.21278 -0.03372 D8 -0.00479 -0.00206 0.00510 -0.01987 -0.09620 D9 -0.00096 -0.00205 -0.00183 -0.00118 0.03094 D10 -0.00717 -0.00497 0.03130 0.20479 0.11143 D11 -0.00019 0.00076 0.00812 -0.00878 0.00006 D12 -0.00017 0.00081 0.00343 -0.00834 -0.01531 D13 -0.00049 0.00010 -0.00446 0.01955 -0.03121 B11 B12 B13 B14 B15 B11 0.39782 B12 -0.00388 0.51656 B13 0.00038 0.00754 0.38703 B14 -0.00136 0.00032 0.00186 0.39080 B15 0.00155 0.00748 0.00029 0.00837 0.37616 A1 -0.00190 0.02174 -0.00017 -0.00123 0.00288 A2 -0.00228 0.00694 0.00045 -0.00256 0.00707 A3 0.00151 -0.08383 0.00303 0.00496 0.00807 A4 0.00114 0.00405 -0.00153 -0.00012 -0.00109 A5 -0.00140 0.00480 0.00017 -0.00050 -0.00079 A6 0.00003 -0.00015 -0.00016 -0.00054 0.00046 A7 -0.01406 0.00755 0.02324 0.00308 -0.00563 A8 0.05038 -0.15941 -0.02947 0.02652 -0.00322 A9 0.04460 -0.08445 -0.01156 0.03828 -0.02574 A10 -0.01424 0.00839 -0.00172 0.00066 -0.00075 A11 0.00074 0.02899 -0.02279 0.01918 -0.01035 A12 0.00353 -0.04046 0.00215 0.00100 -0.00404 A13 -0.00273 0.04483 -0.00111 0.00015 -0.01224 A14 0.00221 0.04434 0.00463 -0.01757 0.00126 D1 -0.00295 0.02513 0.00138 0.00091 -0.00306 D2 0.00030 0.03677 -0.00111 0.00073 -0.00294 D3 0.00120 -0.00721 -0.00170 -0.00026 -0.00063 D4 0.00223 0.00294 -0.00098 0.00093 0.00011 D5 0.00254 -0.00151 -0.00070 0.00024 0.00100 D6 -0.03365 0.01852 -0.00878 0.01023 0.00240 D7 0.05512 -0.05341 0.00558 0.00554 -0.01584 D8 -0.01903 0.08481 -0.00953 -0.00233 -0.00356 D9 0.00189 -0.00420 0.00225 0.00092 0.00152 D10 0.02634 0.02599 -0.00024 0.01440 -0.00681 D11 -0.00236 -0.00842 -0.00521 0.00023 -0.00108 D12 -0.00581 -0.00644 0.00216 0.00720 0.01398 D13 0.00113 0.00689 -0.00275 -0.01334 -0.00765 A1 A2 A3 A4 A5 A1 0.26037 A2 0.11670 0.28461 A3 -0.07166 -0.02303 0.79193 A4 0.00006 0.00060 -0.03621 0.26620 A5 -0.00410 -0.00448 0.02217 0.09246 0.26339 A6 0.00483 0.02331 0.13758 -0.02193 0.00617 A7 0.00952 -0.00576 -0.00786 0.00633 0.01151 A8 -0.11656 -0.04373 0.76879 -0.03119 -0.04214 A9 -0.08140 -0.05778 0.50120 -0.03587 -0.05032 A10 -0.00433 -0.00380 0.01219 -0.00516 0.00150 A11 -0.01575 0.00740 0.13347 -0.01574 -0.01572 A12 -0.00011 0.00104 0.00508 -0.00161 -0.00004 A13 -0.00135 -0.00280 -0.01770 0.00075 0.00073 A14 0.00003 0.00053 0.00750 -0.00074 -0.00057 D1 -0.02759 -0.05809 -0.07485 -0.00527 -0.00135 D2 0.03903 -0.03086 -0.14046 0.00052 0.00111 D3 0.00390 0.00346 -0.01312 -0.01246 -0.05067 D4 -0.00596 -0.00213 0.00477 0.04874 0.01819 D5 0.00471 -0.01071 -0.02983 -0.00467 0.00410 D6 -0.00083 0.00046 -0.00332 0.00346 0.00475 D7 -0.03640 -0.06222 0.21852 -0.03776 -0.00100 D8 0.02310 -0.04087 -0.31240 0.01193 0.00686 D9 -0.00133 -0.00127 0.00716 0.00034 0.00075 D10 -0.03066 -0.04553 0.05339 -0.01975 -0.02166 D11 0.00040 0.00116 -0.00011 0.00114 0.00028 D12 -0.00459 0.00026 0.00633 -0.00327 -0.00233 D13 0.00652 -0.00298 -0.06522 0.00579 0.00495 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00167 11.42649 A8 -0.00905 -11.35218 14.42613 A9 -0.01094 -0.02673 2.68044 3.20166 A10 -0.00113 -0.02739 0.07323 0.08582 0.19617 A11 -0.00507 0.06853 0.42544 0.75820 0.01320 A12 0.00026 -0.00867 0.01432 -0.00142 -0.00557 A13 0.00087 0.02238 -0.08238 -0.09310 -0.00163 A14 -0.00056 -0.00518 -0.03514 -0.03283 -0.00229 D1 -0.00082 -0.01380 -0.09555 -0.01278 0.00096 D2 0.00138 0.01930 -0.16335 -0.02275 -0.00293 D3 -0.00890 -0.00594 0.03100 -0.03021 -0.00767 D4 -0.00456 -0.01001 -0.00995 0.04051 -0.00637 D5 -0.02724 -0.00484 0.00835 0.00435 0.00061 D6 -0.00203 -0.15955 0.18067 -0.07883 0.06732 D7 -0.00119 0.26478 0.99392 1.29286 -0.03156 D8 0.00469 0.26236 -0.54868 -0.29338 0.04113 D9 0.00001 -0.11387 0.17110 0.01001 -0.00471 D10 -0.00306 0.05093 1.17049 1.32042 0.00867 D11 -0.00020 -0.02125 0.01219 -0.01386 -0.02673 D12 0.00052 0.01574 -0.03767 -0.11095 0.00174 D13 0.00142 0.00441 0.01526 -0.01516 0.00056 A11 A12 A13 A14 D1 A11 0.79348 A12 0.14343 0.29838 A13 -0.01236 0.00571 0.26244 A14 -0.01423 -0.02229 0.09009 0.26320 D1 0.00403 0.00010 -0.00158 0.00050 0.15956 D2 -0.06500 -0.00259 0.00330 -0.00221 0.10329 D3 -0.00709 -0.00136 0.00217 0.00275 -0.00075 D4 0.01030 0.00028 -0.00259 -0.00219 0.00210 D5 -0.00018 0.00036 -0.00013 -0.00068 0.01735 D6 0.04954 -0.00838 0.01054 0.00114 0.00015 D7 -0.00083 0.00786 -0.03088 -0.03904 -0.00986 D8 -0.28706 -0.03112 0.03248 -0.04215 0.04375 D9 0.00623 0.01792 0.00003 0.00051 0.00000 D10 0.18495 -0.02976 -0.01818 -0.05429 0.00804 D11 0.02864 0.02708 -0.00392 0.00450 -0.00078 D12 -0.08440 0.00550 -0.02204 -0.05111 0.00270 D13 -0.04551 0.00707 0.05560 0.01380 -0.00554 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00173 0.15172 D4 -0.00390 -0.03159 0.13668 D5 0.03664 -0.01995 -0.01530 0.09901 D6 0.00002 0.00188 -0.00374 0.00072 0.94906 D7 0.12479 -0.10501 -0.04689 -0.00280 -0.94844 D8 0.19723 -0.00434 0.00001 -0.00360 0.25751 D9 -0.00102 0.00068 -0.00428 -0.00087 0.23690 D10 0.05091 -0.01358 0.01477 -0.00011 0.01288 D11 0.00055 -0.00002 -0.00029 -0.00172 0.00246 D12 -0.00315 0.00023 0.00191 0.00020 -0.00405 D13 0.02165 0.00131 -0.00462 -0.00109 0.00036 D7 D8 D9 D10 D11 D7 2.10322 D8 0.05994 0.97683 D9 -0.21209 -0.13874 0.26694 D10 0.74250 0.31139 0.02711 1.10455 D11 -0.00364 0.00116 0.00317 -0.06304 0.09906 D12 0.00382 0.03984 -0.00289 -0.00010 -0.01597 D13 0.06116 0.15504 0.00155 0.16237 -0.01852 D12 D13 D12 0.14546 D13 -0.04599 0.17555 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.15994 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 93 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04907 0.00000 -0.00002 0.00001 -0.00001 2.04906 B2 2.04762 -0.00003 -0.00012 0.00007 -0.00005 2.04757 B3 2.84781 -0.00001 0.00000 -0.00002 -0.00002 2.84779 B4 2.48761 -0.00004 -0.00001 -0.00010 -0.00010 2.48750 B5 2.02612 0.00001 0.00004 -0.00001 0.00003 2.02615 B6 2.02938 -0.00001 0.00000 -0.00002 -0.00002 2.02935 B7 2.03350 0.00000 0.00001 0.00000 0.00001 2.03351 B8 6.51682 -0.00002 -0.00004 -0.00003 -0.00007 6.51675 B9 5.57743 0.00001 -0.00001 0.00004 0.00003 5.57745 B10 2.48759 -0.00001 0.00000 -0.00004 -0.00004 2.48755 B11 2.02597 0.00000 -0.00001 0.00000 -0.00002 2.02596 B12 2.84777 0.00000 0.00000 0.00001 0.00001 2.84778 B13 2.03352 0.00000 0.00001 -0.00001 0.00000 2.03352 B14 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 B15 2.04781 -0.00001 -0.00007 0.00005 -0.00001 2.04779 A1 1.88314 0.00000 0.00000 0.00003 0.00004 1.88317 A2 1.92805 0.00000 0.00000 0.00001 0.00001 1.92806 A3 2.15544 0.00000 0.00000 0.00003 0.00003 2.15547 A4 2.12661 0.00001 0.00000 0.00004 0.00004 2.12665 A5 2.12907 0.00003 0.00001 0.00009 0.00010 2.12918 A6 2.03231 0.00000 0.00000 0.00000 0.00001 2.03232 A7 1.78018 -0.00004 0.00000 -0.00002 -0.00003 1.78015 A8 1.48119 0.00002 0.00000 -0.00002 -0.00002 1.48117 A9 1.48116 0.00001 0.00000 -0.00002 -0.00002 1.48114 A10 1.34000 -0.00001 0.00000 -0.00004 -0.00005 1.33996 A11 2.15547 0.00000 0.00000 -0.00001 -0.00001 2.15547 A12 2.09166 0.00001 0.00000 0.00003 0.00003 2.09169 A13 1.93110 0.00000 0.00000 0.00001 0.00001 1.93110 A14 1.92808 -0.00001 0.00000 -0.00003 -0.00003 1.92805 D1 2.11289 0.00002 0.00000 0.00012 0.00012 2.11301 D2 0.61197 -0.00001 0.00000 -0.00010 -0.00010 0.61187 D3 -0.07983 0.00002 0.00001 0.00013 0.00013 -0.07970 D4 3.05797 0.00000 0.00000 -0.00002 -0.00002 3.05795 D5 3.04859 0.00000 0.00000 0.00004 0.00005 3.04864 D6 1.14138 -0.00006 0.00000 -0.00004 -0.00004 1.14134 D7 1.15856 0.00006 0.00000 0.00007 0.00007 1.15863 D8 -0.95405 0.00000 0.00000 -0.00002 -0.00002 -0.95407 D9 1.21767 -0.00002 0.00000 -0.00003 -0.00004 1.21763 D10 1.15857 0.00003 0.00000 0.00005 0.00005 1.15862 D11 -1.88700 0.00000 0.00000 0.00000 0.00000 -1.88700 D12 -3.58706 -0.00002 0.00000 -0.00010 -0.00010 -3.58716 D13 0.61194 0.00001 0.00000 0.00000 0.00000 0.61194 Item Value Threshold Pt 55 Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in energy=-1.764411D-08 Optimization completed. -- Optimized point # 55 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0843 -DE/DX = -0.0001 ! ! B2 1.0835 -DE/DX = 0.0003 ! ! B3 1.507 -DE/DX = -0.0004 ! ! B4 1.3163 -DE/DX = -0.0015 ! ! B5 1.0722 -DE/DX = -0.0003 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.0761 -DE/DX = 0.0001 ! ! B8 3.4485 -DE/DX = 0.001 ! ! B9 2.9515 -DE/DX = 0.0107 ! ! B10 1.3164 -DE/DX = -0.0014 ! ! B11 1.0721 -DE/DX = -0.0002 ! ! B12 1.507 -DE/DX = -0.0004 ! ! B13 1.0761 -DE/DX = 0.0001 ! ! B14 1.0844 -DE/DX = -0.0001 ! ! B15 1.0836 -DE/DX = 0.0002 ! ! A1 107.8979 -DE/DX = -0.0005 ! ! A2 110.4695 -DE/DX = -0.0006 ! ! A3 123.4993 -DE/DX = -0.0075 ! ! A4 121.8482 -DE/DX = 0.0006 ! ! A5 121.9928 -DE/DX = -0.0008 ! ! A6 116.4434 -DE/DX = -0.0003 ! ! A7 101.995 -DE/DX = -0.0027 ! ! A8 84.8648 -DE/DX = 0.0026 ! ! A9 84.863 -DE/DX = 0.0021 ! ! A10 76.7738 -DE/DX = 0.0013 ! ! A11 123.4993 -DE/DX = -0.0071 ! ! A12 119.8451 -DE/DX = 0.0004 ! ! A13 110.6441 -DE/DX = 0.0003 ! ! A14 110.469 -DE/DX = -0.0003 ! ! D1 121.0667 -DE/DX = 0.0001 ! ! D2 35.0574 -DE/DX = -0.001 ! ! D3 -4.5662 -DE/DX = -0.0011 ! ! D4 175.2078 -DE/DX = 0.0017 ! ! D5 174.6743 -DE/DX = 0.0004 ! ! D6 65.394 -DE/DX = -0.0016 ! ! D7 66.3846 -DE/DX = -0.0008 ! ! D8 -54.6641 -DE/DX = 0.009 ! ! D9 69.765 -DE/DX = 0.0002 ! ! D10 66.3839 -DE/DX = -0.0014 ! ! D11 -108.1173 -DE/DX = -0.0003 ! ! D12 -205.5289 -DE/DX = -0.0004 ! ! D13 35.0616 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.66005 NET REACTION COORDINATE UP TO THIS POINT = 5.49494 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084722( 1) 3 3 H 1 1.085900( 2) 2 107.883( 16) 4 4 C 1 1.507012( 3) 3 110.455( 17) 2 121.019( 30) 0 5 5 C 4 1.316251( 4) 1 123.542( 18) 3 34.756( 31) 0 6 6 H 5 1.071761( 5) 4 121.848( 19) 1 -4.376( 32) 0 7 7 H 5 1.073728( 6) 4 121.997( 20) 1 175.373( 33) 0 8 8 H 4 1.075946( 7) 1 116.420( 21) 5 174.844( 34) 0 9 9 H 5 3.469651( 8) 4 101.615( 22) 1 65.340( 35) 0 10 10 C 5 2.968847( 9) 4 84.621( 23) 1 66.367( 36) 0 11 11 C 10 1.316294( 10) 5 84.619( 24) 4 -54.590( 37) 0 12 12 H 10 1.072438( 11) 5 76.735( 25) 4 69.920( 38) 0 13 13 C 11 1.507086( 12) 10 123.539( 26) 5 66.367( 39) 0 14 14 H 11 1.075854( 13) 10 119.845( 27) 5 -108.308( 40) 0 15 15 H 13 1.084343( 14) 11 110.608( 28) 10 -205.881( 41) 0 16 16 H 13 1.085063( 15) 11 110.450( 29) 10 34.765( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084722 3 1 0 1.033434 0.000000 -0.333455 4 6 0 -0.724656 1.210068 -0.530749 5 6 0 -0.485104 1.741713 -1.710785 6 1 0 0.299194 1.379969 -2.345364 7 1 0 -1.065610 2.559233 -2.094926 8 1 0 -1.530346 1.588814 0.073464 9 1 0 -1.509266 -0.797566 -3.841896 10 6 0 -1.585773 -0.803747 -2.770604 11 6 0 -0.672995 -1.370942 -2.010502 12 1 0 -2.446439 -0.317960 -2.354204 13 6 0 -0.691059 -1.314325 -0.504588 14 1 0 0.185724 -1.836207 -2.461716 15 1 0 -0.169051 -2.166781 -0.084319 16 1 0 -1.711651 -1.334260 -0.136679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084722 0.000000 3 H 1.085900 1.754769 0.000000 4 C 1.507012 2.144560 2.143378 0.000000 5 C 2.489111 3.329227 2.690085 1.316251 0.000000 6 H 2.737621 3.709357 2.547784 2.090445 1.071761 7 H 3.474754 4.218455 3.749458 2.093596 1.073728 8 H 2.207189 2.426712 3.043498 1.075946 2.073513 9 H 4.204065 5.213978 4.405745 3.950936 3.469651 10 C 3.291950 4.245495 3.666872 3.132718 2.968847 11 C 2.524782 3.451495 2.757511 2.975559 3.132691 12 H 3.410050 4.232302 4.036588 2.936732 2.916003 13 C 1.568318 2.175068 2.174997 2.524752 3.291914 14 H 3.076718 3.997921 2.935943 3.719841 3.716910 15 H 2.175000 2.467828 2.490578 3.451247 4.245186 16 H 2.174552 2.490345 3.058506 2.757364 3.666583 6 7 8 9 10 6 H 0.000000 7 H 1.821008 0.000000 8 H 3.039994 2.420663 0.000000 9 H 3.201842 3.810096 4.585335 0.000000 10 C 2.915913 3.469401 3.717008 1.074038 0.000000 11 C 2.936800 3.950639 3.719963 2.093349 1.316294 12 H 3.228241 3.201898 3.220029 1.822510 1.072438 13 C 3.410026 4.204036 3.076811 3.474784 2.489183 14 H 3.220280 4.584786 4.593779 2.420055 2.073545 15 H 4.232141 5.213594 3.997813 4.217857 3.328828 16 H 4.035942 4.405835 2.936221 3.749351 2.689768 11 12 13 14 15 11 C 0.000000 12 H 2.090934 0.000000 13 C 1.507086 2.737733 0.000000 14 H 1.075854 3.040545 2.207138 0.000000 15 H 2.144179 3.709045 1.084343 2.426347 0.000000 16 H 2.142747 2.547586 1.085063 3.042659 1.753695 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8832 H2-C1-C4=110.6211 H3-C1-C4=110.4552 C1-C4-C5=123.542 C4-C5-H6=121.8482 C4-C5-H7=121.997 H6-C5-H7=116.1545 C1-C4-H8=116.4201 C5-C4-H8=119.8382 C4-C5-H9=101.6146 H6-C5-H9= 66.7539 H7-C5-H9=100.247 C4-C5-C10= 84.621 H6-C5-C10= 76.7352 H7-C5-C10=108.9444 H9-C5-C10= 17.0243 C5-C10-C11= 84.6191 C5-C10-H12= 76.7352 C11-C10-H12=121.836 C10-C11-C13=123.5392 C10-C11-H14=119.8449 C13-C11-H14=116.4161 C11-C13-H15=110.6082 C11-C13-H16=110.4498 H15-C13-H16=107.8751 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754677 1.201790 0.213156 2 1 0 1.223292 2.105354 -0.161803 3 1 0 0.810090 1.222693 1.297439 4 6 0 1.451548 -0.020667 -0.326340 5 6 0 1.456356 -1.185228 0.287085 6 1 0 1.014908 -1.316488 1.254848 7 1 0 1.898565 -2.058695 -0.153821 8 1 0 1.890728 0.071094 -1.304276 9 1 0 -1.899023 -2.058366 0.154658 10 6 0 -1.456422 -1.185184 -0.287174 11 6 0 -1.451547 -0.020622 0.326341 12 1 0 -1.014692 -1.316261 -1.255583 13 6 0 -0.754580 1.201859 -0.213184 14 1 0 -1.890614 0.071211 1.304221 15 1 0 -1.223249 2.104997 0.161636 16 1 0 -0.810193 1.222773 -1.296620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6756432 3.3303567 2.2124955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6491434685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.683098122 A.U. after 12 cycles Convg = 0.9795D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001848305 -0.000039796 -0.001943594 2 1 0.000289013 -0.000019375 -0.000387897 3 1 -0.001382290 -0.000016652 0.000139882 4 6 0.000772743 0.001667680 0.001483308 5 6 0.001704091 0.006639617 0.003930986 6 1 0.000379719 0.000543350 0.000033271 7 1 0.000176252 0.000852013 0.000617138 8 1 0.000019950 0.000055805 0.000309561 9 1 -0.000233215 -0.000932391 -0.000116072 10 6 -0.001536233 -0.007123486 -0.002859688 11 6 -0.000479986 -0.002227029 -0.000268699 12 1 -0.000047165 -0.000651646 -0.000521216 13 6 -0.002092086 0.001195294 -0.000190149 14 1 0.000161858 -0.000301677 0.000043487 15 1 -0.000253051 0.000054354 0.000127141 16 1 0.000672095 0.000303938 -0.000397461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007123486 RMS 0.001791086 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000388( 1) 3 H 1 -0.001358( 2) 2 -0.000592( 16) 4 C 1 -0.000348( 3) 3 -0.000595( 17) 2 0.000038( 30) 0 5 C 4 -0.001305( 4) 1 -0.007498( 18) 3 -0.000953( 31) 0 6 H 5 0.000075( 5) 4 0.000523( 19) 1 -0.001044( 32) 0 7 H 5 0.000333( 6) 4 -0.000845( 20) 1 0.001590( 33) 0 8 H 4 0.000179( 7) 1 -0.000348( 21) 5 0.000356( 34) 0 9 H 5 0.000823( 8) 4 -0.003217( 22) 1 -0.000908( 35) 0 10 C 5 0.010279( 9) 4 0.002842( 23) 1 -0.001460( 36) 0 11 C 10 -0.001357( 10) 5 0.001503( 24) 4 0.009157( 37) 0 12 H 10 -0.000460( 11) 5 0.001368( 25) 4 0.000352( 38) 0 13 C 11 -0.000382( 12) 10 -0.007183( 26) 5 -0.001536( 39) 0 14 H 11 0.000241( 13) 10 0.000345( 27) 5 -0.000316( 40) 0 15 H 13 -0.000115( 14) 11 0.000378( 28) 10 -0.000363( 41) 0 16 H 13 -0.000773( 15) 11 -0.000271( 29) 10 -0.000569( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010279301 RMS 0.002845990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 56 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38300 B2 0.00776 0.37350 B3 0.00706 0.00700 0.50962 B4 0.00917 0.00708 0.05264 0.59546 B5 0.00289 0.00465 -0.00485 -0.01154 0.40041 B6 0.00018 -0.00043 0.00142 0.01398 0.00439 B7 0.00083 -0.00015 0.00843 0.00879 0.00034 B8 -0.00010 -0.00296 0.00225 0.00586 -0.00647 B9 -0.00372 -0.00337 -0.03298 0.05011 0.02250 B10 0.00555 0.00575 -0.01480 0.00067 -0.01021 B11 -0.00066 0.00199 -0.00596 -0.00222 0.00002 B12 -0.00172 0.00372 -0.03881 -0.02077 -0.00372 B13 0.00005 -0.00028 0.00216 0.00310 -0.00009 B14 0.00382 -0.00101 -0.00634 0.00056 0.00007 B15 -0.00951 -0.00268 0.00695 0.01005 0.00383 A1 0.00447 0.02063 -0.02246 -0.03082 -0.00404 A2 -0.01223 0.01517 0.01520 -0.01517 0.00273 A3 0.01849 -0.00547 0.07345 0.17692 0.00275 A4 -0.00187 0.00097 0.00026 0.03101 0.00370 A5 0.00078 -0.00149 0.01204 0.03274 -0.01888 A6 -0.00144 0.00356 0.04103 -0.03797 -0.00362 A7 0.01652 -0.00526 0.00436 0.00462 -0.05867 A8 -0.00609 -0.01070 -0.07164 0.28615 0.11835 A9 -0.00455 -0.00684 -0.12430 0.13895 0.04694 A10 0.00199 0.00075 0.00751 -0.00745 -0.00119 A11 0.00258 0.00473 -0.07538 0.00967 0.01213 A12 0.00093 -0.00161 -0.00085 0.00236 0.00113 A13 0.00338 -0.00162 0.01537 -0.00659 -0.00169 A14 -0.00154 0.00309 0.00258 -0.00011 -0.00204 D1 0.00590 0.00006 0.01237 -0.01470 0.00367 D2 -0.00731 0.00561 0.00013 -0.04644 -0.00828 D3 -0.00130 0.00227 -0.00983 0.01673 0.01476 D4 0.00046 0.00028 0.00560 -0.00624 -0.00679 D5 -0.00040 0.00111 -0.00319 0.01080 0.00154 D6 -0.01103 0.04464 0.00410 -0.02299 0.04402 D7 0.00757 -0.05087 0.02602 0.12237 -0.03418 D8 -0.00673 -0.00033 0.06995 -0.09215 -0.00797 D9 -0.00104 0.00538 -0.00230 -0.00397 -0.00051 D10 0.00136 -0.00878 -0.03250 0.00834 0.02465 D11 0.00090 -0.00212 0.00226 -0.00144 -0.00018 D12 0.00278 0.00142 0.02704 0.02547 0.00260 D13 0.00232 -0.00221 0.00689 -0.03742 -0.00572 B6 B7 B8 B9 B10 B6 0.39258 B7 0.00076 0.38810 B8 0.00156 -0.00275 0.15567 B9 -0.00516 0.00039 -0.08097 0.24862 B10 0.00797 0.00241 -0.00183 0.06363 0.60040 B11 0.00134 0.00061 0.00255 0.00824 0.00200 B12 -0.00045 0.00113 0.00207 -0.03358 0.04532 B13 -0.00030 -0.00111 -0.00341 0.00278 0.00940 B14 0.00047 0.00036 -0.00125 0.00733 0.00351 B15 0.00002 0.00089 0.00361 -0.01468 0.00763 A1 -0.00085 0.00205 -0.00240 -0.00695 -0.01017 A2 -0.00196 0.00808 -0.00236 -0.00592 -0.00395 A3 0.01030 -0.02110 0.00903 0.07897 0.01426 A4 -0.02000 0.00441 -0.00348 -0.00814 -0.01104 A5 0.00216 -0.00196 -0.00178 -0.00862 -0.00933 A6 0.00082 0.00114 0.00080 -0.00347 -0.00012 A7 0.01216 0.01140 1.08664 -0.46683 0.00057 A8 -0.02091 -0.01716 -1.04379 0.95636 0.14926 A9 -0.00342 -0.01014 0.04543 0.51940 0.26286 A10 0.00075 0.00145 0.00281 0.04050 -0.03007 A11 0.00110 0.00022 0.00835 0.08638 0.21483 A12 -0.00007 0.00068 -0.00157 0.00254 0.04240 A13 0.00016 0.00101 -0.00115 -0.00710 -0.01134 A14 0.00066 -0.00066 -0.00151 -0.00641 -0.00255 D1 0.00095 -0.00002 0.00005 -0.00646 0.02550 D2 -0.00004 -0.00199 0.00001 0.01161 -0.01327 D3 0.00890 0.00011 0.00450 -0.04168 0.00810 D4 -0.00893 -0.00125 -0.00418 0.02549 0.00208 D5 -0.00076 0.00572 -0.00063 -0.00027 0.00034 D6 -0.02341 -0.00854 -0.03226 0.02268 0.03429 D7 0.01995 0.00422 0.05343 0.21278 -0.03372 D8 -0.00479 -0.00206 0.00510 -0.01987 -0.09620 D9 -0.00096 -0.00205 -0.00183 -0.00118 0.03094 D10 -0.00717 -0.00497 0.03130 0.20479 0.11143 D11 -0.00019 0.00076 0.00812 -0.00878 0.00006 D12 -0.00017 0.00081 0.00343 -0.00834 -0.01531 D13 -0.00049 0.00010 -0.00446 0.01955 -0.03121 B11 B12 B13 B14 B15 B11 0.39782 B12 -0.00388 0.51656 B13 0.00038 0.00754 0.38703 B14 -0.00136 0.00032 0.00186 0.39080 B15 0.00155 0.00748 0.00029 0.00837 0.37616 A1 -0.00190 0.02174 -0.00017 -0.00123 0.00288 A2 -0.00228 0.00694 0.00045 -0.00256 0.00707 A3 0.00151 -0.08383 0.00303 0.00496 0.00807 A4 0.00114 0.00405 -0.00153 -0.00012 -0.00109 A5 -0.00140 0.00480 0.00017 -0.00050 -0.00079 A6 0.00003 -0.00015 -0.00016 -0.00054 0.00046 A7 -0.01406 0.00755 0.02324 0.00308 -0.00563 A8 0.05038 -0.15941 -0.02947 0.02652 -0.00322 A9 0.04460 -0.08445 -0.01156 0.03828 -0.02574 A10 -0.01424 0.00839 -0.00172 0.00066 -0.00075 A11 0.00074 0.02899 -0.02279 0.01918 -0.01035 A12 0.00353 -0.04046 0.00215 0.00100 -0.00404 A13 -0.00273 0.04483 -0.00111 0.00015 -0.01224 A14 0.00221 0.04434 0.00463 -0.01757 0.00126 D1 -0.00295 0.02513 0.00138 0.00091 -0.00306 D2 0.00030 0.03677 -0.00111 0.00073 -0.00294 D3 0.00120 -0.00721 -0.00170 -0.00026 -0.00063 D4 0.00223 0.00294 -0.00098 0.00093 0.00011 D5 0.00254 -0.00151 -0.00070 0.00024 0.00100 D6 -0.03365 0.01852 -0.00878 0.01023 0.00240 D7 0.05512 -0.05341 0.00558 0.00554 -0.01584 D8 -0.01903 0.08481 -0.00953 -0.00233 -0.00356 D9 0.00189 -0.00420 0.00225 0.00092 0.00152 D10 0.02634 0.02599 -0.00024 0.01440 -0.00681 D11 -0.00236 -0.00842 -0.00521 0.00023 -0.00108 D12 -0.00581 -0.00644 0.00216 0.00720 0.01398 D13 0.00113 0.00689 -0.00275 -0.01334 -0.00765 A1 A2 A3 A4 A5 A1 0.26037 A2 0.11670 0.28461 A3 -0.07166 -0.02303 0.79193 A4 0.00006 0.00060 -0.03621 0.26620 A5 -0.00410 -0.00448 0.02217 0.09246 0.26339 A6 0.00483 0.02331 0.13758 -0.02193 0.00617 A7 0.00952 -0.00576 -0.00786 0.00633 0.01151 A8 -0.11656 -0.04373 0.76879 -0.03119 -0.04214 A9 -0.08140 -0.05778 0.50120 -0.03587 -0.05032 A10 -0.00433 -0.00380 0.01219 -0.00516 0.00150 A11 -0.01575 0.00740 0.13347 -0.01574 -0.01572 A12 -0.00011 0.00104 0.00508 -0.00161 -0.00004 A13 -0.00135 -0.00280 -0.01770 0.00075 0.00073 A14 0.00003 0.00053 0.00750 -0.00074 -0.00057 D1 -0.02759 -0.05809 -0.07485 -0.00527 -0.00135 D2 0.03903 -0.03086 -0.14046 0.00052 0.00111 D3 0.00390 0.00346 -0.01312 -0.01246 -0.05067 D4 -0.00596 -0.00213 0.00477 0.04874 0.01819 D5 0.00471 -0.01071 -0.02983 -0.00467 0.00410 D6 -0.00083 0.00046 -0.00332 0.00346 0.00475 D7 -0.03640 -0.06222 0.21852 -0.03776 -0.00100 D8 0.02310 -0.04087 -0.31240 0.01193 0.00686 D9 -0.00133 -0.00127 0.00716 0.00034 0.00075 D10 -0.03066 -0.04553 0.05339 -0.01975 -0.02166 D11 0.00040 0.00116 -0.00011 0.00114 0.00028 D12 -0.00459 0.00026 0.00633 -0.00327 -0.00233 D13 0.00652 -0.00298 -0.06522 0.00579 0.00495 A6 A7 A8 A9 A10 A6 0.29828 A7 0.00167 11.42649 A8 -0.00905 -11.35218 14.42613 A9 -0.01094 -0.02673 2.68044 3.20166 A10 -0.00113 -0.02739 0.07323 0.08582 0.19617 A11 -0.00507 0.06853 0.42544 0.75820 0.01320 A12 0.00026 -0.00867 0.01432 -0.00142 -0.00557 A13 0.00087 0.02238 -0.08238 -0.09310 -0.00163 A14 -0.00056 -0.00518 -0.03514 -0.03283 -0.00229 D1 -0.00082 -0.01380 -0.09555 -0.01278 0.00096 D2 0.00138 0.01930 -0.16335 -0.02275 -0.00293 D3 -0.00890 -0.00594 0.03100 -0.03021 -0.00767 D4 -0.00456 -0.01001 -0.00995 0.04051 -0.00637 D5 -0.02724 -0.00484 0.00835 0.00435 0.00061 D6 -0.00203 -0.15955 0.18067 -0.07883 0.06732 D7 -0.00119 0.26478 0.99392 1.29286 -0.03156 D8 0.00469 0.26236 -0.54868 -0.29338 0.04113 D9 0.00001 -0.11387 0.17110 0.01001 -0.00471 D10 -0.00306 0.05093 1.17049 1.32042 0.00867 D11 -0.00020 -0.02125 0.01219 -0.01386 -0.02673 D12 0.00052 0.01574 -0.03767 -0.11095 0.00174 D13 0.00142 0.00441 0.01526 -0.01516 0.00056 A11 A12 A13 A14 D1 A11 0.79348 A12 0.14343 0.29838 A13 -0.01236 0.00571 0.26244 A14 -0.01423 -0.02229 0.09009 0.26320 D1 0.00403 0.00010 -0.00158 0.00050 0.15956 D2 -0.06500 -0.00259 0.00330 -0.00221 0.10329 D3 -0.00709 -0.00136 0.00217 0.00275 -0.00075 D4 0.01030 0.00028 -0.00259 -0.00219 0.00210 D5 -0.00018 0.00036 -0.00013 -0.00068 0.01735 D6 0.04954 -0.00838 0.01054 0.00114 0.00015 D7 -0.00083 0.00786 -0.03088 -0.03904 -0.00986 D8 -0.28706 -0.03112 0.03248 -0.04215 0.04375 D9 0.00623 0.01792 0.00003 0.00051 0.00000 D10 0.18495 -0.02976 -0.01818 -0.05429 0.00804 D11 0.02864 0.02708 -0.00392 0.00450 -0.00078 D12 -0.08440 0.00550 -0.02204 -0.05111 0.00270 D13 -0.04551 0.00707 0.05560 0.01380 -0.00554 D2 D3 D4 D5 D6 D2 0.23003 D3 -0.00173 0.15172 D4 -0.00390 -0.03159 0.13668 D5 0.03664 -0.01995 -0.01530 0.09901 D6 0.00002 0.00188 -0.00374 0.00072 0.94906 D7 0.12479 -0.10501 -0.04689 -0.00280 -0.94844 D8 0.19723 -0.00434 0.00001 -0.00360 0.25751 D9 -0.00102 0.00068 -0.00428 -0.00087 0.23690 D10 0.05091 -0.01358 0.01477 -0.00011 0.01288 D11 0.00055 -0.00002 -0.00029 -0.00172 0.00246 D12 -0.00315 0.00023 0.00191 0.00020 -0.00405 D13 0.02165 0.00131 -0.00462 -0.00109 0.00036 D7 D8 D9 D10 D11 D7 2.10322 D8 0.05994 0.97683 D9 -0.21209 -0.13874 0.26694 D10 0.74250 0.31139 0.02711 1.10455 D11 -0.00364 0.00116 0.00317 -0.06304 0.09906 D12 0.00382 0.03984 -0.00289 -0.00010 -0.01597 D13 0.06116 0.15504 0.00155 0.16237 -0.01852 D12 D13 D12 0.14546 D13 -0.04599 0.17555 ANGLE THETA= 125.69662 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 92 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04983 -0.00027 0.00000 -0.00057 -0.00057 2.04926 B2 2.05205 -0.00166 0.00000 -0.00364 -0.00364 2.04841 B3 2.84784 0.00005 0.00000 0.00012 0.00012 2.84796 B4 2.48735 0.00003 0.00000 0.00020 0.00020 2.48755 B5 2.02533 0.00037 0.00000 0.00081 0.00081 2.02615 B6 2.02905 0.00012 0.00000 0.00025 0.00025 2.02930 B7 2.03324 0.00012 0.00000 0.00024 0.00024 2.03348 B8 6.55669 -0.00007 0.00000 -0.00036 -0.00036 6.55633 B9 5.61031 0.00010 0.00000 -0.00006 -0.00006 5.61025 B10 2.48744 0.00003 0.00000 0.00009 0.00009 2.48753 B11 2.02661 -0.00022 0.00000 -0.00041 -0.00041 2.02620 B12 2.84798 0.00001 0.00000 0.00000 0.00000 2.84798 B13 2.03307 0.00019 0.00000 0.00040 0.00040 2.03347 B14 2.04911 0.00004 0.00000 0.00010 0.00010 2.04921 B15 2.05047 -0.00099 0.00000 -0.00219 -0.00219 2.04829 A1 1.88292 -0.00001 0.00000 0.00002 0.00002 1.88294 A2 1.92781 0.00001 0.00000 0.00003 0.00003 1.92784 A3 2.15621 -0.00006 0.00000 -0.00012 -0.00012 2.15610 A4 2.12665 -0.00004 0.00000 -0.00013 -0.00013 2.12652 A5 2.12925 -0.00005 0.00000 -0.00020 -0.00020 2.12905 A6 2.03191 0.00001 0.00000 0.00007 0.00007 2.03198 A7 1.77351 -0.00011 0.00000 0.00001 0.00001 1.77352 A8 1.47692 0.00003 0.00000 0.00003 0.00003 1.47695 A9 1.47688 -0.00003 0.00000 0.00002 0.00002 1.47691 A10 1.33928 0.00004 0.00000 0.00015 0.00015 1.33944 A11 2.15617 -0.00003 0.00000 -0.00004 -0.00004 2.15613 A12 2.09169 -0.00002 0.00000 -0.00009 -0.00009 2.09160 A13 1.93048 0.00000 0.00000 -0.00006 -0.00006 1.93042 A14 1.92771 0.00002 0.00000 0.00008 0.00008 1.92779 D1 2.11218 -0.00005 0.00000 -0.00030 -0.00030 2.11188 D2 0.60660 0.00000 0.00000 0.00014 0.00014 0.60674 D3 -0.07638 -0.00002 0.00000 -0.00022 -0.00022 -0.07661 D4 3.06084 0.00001 0.00000 0.00002 0.00002 3.06086 D5 3.05160 0.00000 0.00000 -0.00009 -0.00009 3.05151 D6 1.14040 0.00010 0.00000 0.00015 0.00015 1.14054 D7 1.15832 -0.00005 0.00000 -0.00003 -0.00003 1.15829 D8 -0.95278 0.00007 0.00000 0.00007 0.00007 -0.95270 D9 1.22033 0.00006 0.00000 0.00018 0.00018 1.22052 D10 1.15833 -0.00002 0.00000 -0.00003 -0.00003 1.15830 D11 -1.89033 0.00000 0.00000 0.00005 0.00005 -1.89027 D12 -3.59330 0.00002 0.00000 0.00016 0.00016 -3.59314 D13 0.60677 -0.00001 0.00000 0.00001 0.00001 0.60678 Item Value Threshold Pt 56 Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.003643 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in energy=-3.649569D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084420( 1) 3 3 H 1 1.083972( 2) 2 107.885( 16) 4 4 C 1 1.507078( 3) 3 110.457( 17) 2 121.002( 30) 0 5 5 C 4 1.316354( 4) 1 123.535( 18) 3 34.764( 31) 0 6 6 H 5 1.072191( 5) 4 121.841( 19) 1 -4.389( 32) 0 7 7 H 5 1.073862( 6) 4 121.986( 20) 1 175.374( 33) 0 8 8 H 4 1.076071( 7) 1 116.424( 21) 5 174.839( 34) 0 9 9 H 5 3.469463( 8) 4 101.615( 22) 1 65.348( 35) 0 10 10 C 5 2.968817( 9) 4 84.623( 23) 1 66.365( 36) 0 11 11 C 10 1.316342( 10) 5 84.621( 24) 4 -54.586( 37) 0 12 12 H 10 1.072221( 11) 5 76.744( 25) 4 69.931( 38) 0 13 13 C 11 1.507085( 12) 10 123.537( 26) 5 66.366( 39) 0 14 14 H 11 1.076065( 13) 10 119.840( 27) 5 -108.305( 40) 0 15 15 H 13 1.084397( 14) 11 110.605( 28) 10 -205.872( 41) 0 16 16 H 13 1.083907( 15) 11 110.455( 29) 10 34.766( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084420 3 1 0 1.031591 0.000000 -0.332888 4 6 0 -0.724626 1.210325 -0.530391 5 6 0 -0.485064 1.742139 -1.710464 6 1 0 0.299599 1.380246 -2.345232 7 1 0 -1.065648 2.559922 -2.094304 8 1 0 -1.530341 1.589075 0.074010 9 1 0 -1.510213 -0.796315 -3.841777 10 6 0 -1.586132 -0.802970 -2.770626 11 6 0 -0.673426 -1.370467 -2.010579 12 1 0 -2.446660 -0.317275 -2.354395 13 6 0 -0.691511 -1.314013 -0.504661 14 1 0 0.185371 -1.835843 -2.462032 15 1 0 -0.169508 -2.166600 -0.084511 16 1 0 -1.710997 -1.333767 -0.137084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084420 0.000000 3 H 1.083972 1.752981 0.000000 4 C 1.507078 2.144198 2.142007 0.000000 5 C 2.489181 3.328921 2.689425 1.316354 0.000000 6 H 2.737691 3.709091 2.547630 2.090828 1.072191 7 H 3.474898 4.218186 3.748893 2.093689 1.073862 8 H 2.207392 2.426527 3.042075 1.076071 2.073736 9 H 4.204059 5.213663 4.405360 3.950826 3.469463 10 C 3.291952 4.245228 3.666034 3.132763 2.968817 11 C 2.524701 3.451189 2.756794 2.975578 3.132709 12 H 3.410277 4.232288 4.035516 2.936997 2.916108 13 C 1.568280 2.174856 2.173757 2.524686 3.291906 14 H 3.076733 3.997750 2.935926 3.720009 3.717027 15 H 2.174863 2.467648 2.489676 3.451171 4.245178 16 H 2.173761 2.489682 3.055988 2.756813 3.666010 6 7 8 9 10 6 H 0.000000 7 H 1.821675 0.000000 8 H 3.040563 2.420758 0.000000 9 H 3.201950 3.809938 4.585181 0.000000 10 C 2.916055 3.469490 3.717116 1.073859 0.000000 11 C 2.936868 3.950799 3.720041 2.093597 1.316342 12 H 3.228560 3.202047 3.220398 1.821735 1.072221 13 C 3.410137 4.204084 3.076755 3.474857 2.489199 14 H 3.220236 4.585087 4.594044 2.420604 2.073711 15 H 4.232143 5.213669 3.997761 4.218082 3.328892 16 H 4.035379 4.405451 2.936019 3.748856 2.689402 11 12 13 14 15 11 C 0.000000 12 H 2.090881 0.000000 13 C 1.507085 2.737801 0.000000 14 H 1.076065 3.040596 2.207381 0.000000 15 H 2.144178 3.709151 1.084397 2.426508 0.000000 16 H 2.141935 2.547730 1.083907 3.041985 1.752873 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8846 H2-C1-C4=110.6056 H3-C1-C4=110.4569 C1-C4-C5=123.5352 C4-C5-H6=121.8407 C4-C5-H7=121.9855 H6-C5-H7=116.1734 C1-C4-H8=116.424 C5-C4-H8=119.8407 C4-C5-H9=101.6154 H6-C5-H9= 66.7714 H7-C5-H9=100.2449 C4-C5-C10= 84.6228 H6-C5-C10= 76.7413 H7-C5-C10=108.947 H9-C5-C10= 17.0227 C5-C10-C11= 84.6205 C5-C10-H12= 76.744 C11-C10-H12=121.8447 C10-C11-C13=123.5371 C10-C11-H14=119.8399 C13-C11-H14=116.4229 C11-C13-H15=110.6049 C11-C13-H16=110.4545 H15-C13-H16=107.8812 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754623 1.201807 0.213316 2 1 0 1.223273 2.105013 -0.161591 3 1 0 0.810019 1.222656 1.295670 4 6 0 1.451572 -0.020623 -0.326322 5 6 0 1.456314 -1.185283 0.287138 6 1 0 1.014773 -1.316412 1.255354 7 1 0 1.898645 -2.058749 -0.153976 8 1 0 1.890772 0.071173 -1.304384 9 1 0 -1.898817 -2.058540 0.154115 10 6 0 -1.456428 -1.185185 -0.287150 11 6 0 -1.451555 -0.020537 0.326306 12 1 0 -1.014932 -1.316432 -1.255403 13 6 0 -0.754513 1.201858 -0.213312 14 1 0 -1.890708 0.071283 1.304381 15 1 0 -1.223123 2.105064 0.161574 16 1 0 -0.809980 1.222723 -1.295597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6757696 3.3305244 2.2125057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6591344588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.683102528 A.U. after 9 cycles Convg = 0.2466D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634825 0.000060321 -0.001720149 2 1 0.000261581 -0.000043942 -0.000155781 3 1 -0.000119456 -0.000029310 -0.000296539 4 6 0.000733540 0.001712902 0.001405301 5 6 0.001845662 0.006566736 0.003882274 6 1 0.000123376 0.000666962 0.000203760 7 1 0.000256330 0.000770258 0.000619008 8 1 0.000089708 0.000026981 0.000249141 9 1 -0.000139781 -0.000979214 -0.000247254 10 6 -0.001472438 -0.007182936 -0.002775634 11 6 -0.000391168 -0.002258118 -0.000425058 12 1 -0.000166783 -0.000575429 -0.000394473 13 6 -0.001352498 0.001145292 -0.000436335 14 1 0.000041198 -0.000236804 0.000115539 15 1 -0.000265479 0.000065243 0.000106402 16 1 -0.000078616 0.000291058 -0.000130202 ------------------------------------------------------------------- Cartesian Forces: Max 0.007182936 RMS 0.001733706 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000156( 1) 3 H 1 -0.000023( 2) 2 -0.000536( 16) 4 C 1 -0.000381( 3) 3 -0.000585( 17) 2 0.000086( 30) 0 5 C 4 -0.001453( 4) 1 -0.007479( 18) 3 -0.000941( 31) 0 6 H 5 -0.000255( 5) 4 0.000582( 19) 1 -0.001024( 32) 0 7 H 5 0.000227( 6) 4 -0.000759( 20) 1 0.001588( 33) 0 8 H 4 0.000082( 7) 1 -0.000331( 21) 5 0.000353( 34) 0 9 H 5 0.000910( 8) 4 -0.002560( 22) 1 -0.001567( 35) 0 10 C 5 0.010277( 9) 4 0.002344( 23) 1 -0.000703( 36) 0 11 C 10 -0.001435( 10) 5 0.001762( 24) 4 0.009099( 37) 0 12 H 10 -0.000280( 11) 5 0.001315( 25) 4 0.000240( 38) 0 13 C 11 -0.000383( 12) 10 -0.007142( 26) 5 -0.001393( 39) 0 14 H 11 0.000087( 13) 10 0.000361( 27) 5 -0.000316( 40) 0 15 H 13 -0.000138( 14) 11 0.000351( 28) 10 -0.000372( 41) 0 16 H 13 0.000024( 15) 11 -0.000277( 29) 10 -0.000572( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010276518 RMS 0.002802469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 56 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.00765 0.36592 B3 0.00692 0.00635 0.50965 B4 0.00520 -0.01567 0.05321 0.59836 B5 0.00205 0.00138 -0.00458 -0.00584 0.40238 B6 0.00003 -0.00075 0.00149 0.01579 0.00485 B7 0.00074 -0.00020 0.00849 0.01044 0.00071 B8 0.00016 -0.00185 0.00217 0.00435 -0.00704 B9 -0.00011 0.01805 -0.03343 0.04982 0.01766 B10 0.00277 -0.01026 -0.01442 0.00227 -0.00629 B11 -0.00079 0.00027 -0.00603 -0.00527 -0.00026 B12 -0.00231 0.00022 -0.03874 -0.02069 -0.00292 B13 0.00005 0.00055 0.00224 0.00574 0.00030 B14 0.00390 -0.00042 -0.00634 0.00094 0.00002 B15 -0.00945 -0.00649 0.00654 -0.00353 0.00172 A1 0.00417 0.01860 -0.02245 -0.03175 -0.00379 A2 -0.01296 0.01081 0.01529 -0.01527 0.00369 A3 0.01769 -0.01032 0.07354 0.17667 0.00378 A4 -0.00124 0.00437 0.00016 0.02995 0.00271 A5 0.00176 0.00388 0.01188 0.03118 -0.02042 A6 -0.00114 0.00525 0.04098 -0.03829 -0.00406 A7 0.01843 0.00263 0.00380 -0.00674 -0.06290 A8 -0.00001 0.02789 -0.07215 0.29407 0.11147 A9 0.00541 0.05079 -0.12567 0.13363 0.03293 A10 0.00163 -0.00108 0.00758 -0.00652 -0.00058 A11 0.00236 0.00324 -0.07537 0.00900 0.01232 A12 0.00105 -0.00097 -0.00087 0.00207 0.00092 A13 0.00325 -0.00225 0.01540 -0.00612 -0.00145 A14 -0.00196 0.00063 0.00263 0.00003 -0.00146 D1 0.00686 0.00546 0.01223 -0.01561 0.00227 D2 -0.00719 0.00625 0.00011 -0.04667 -0.00847 D3 -0.00086 0.00479 -0.00990 0.01634 0.01411 D4 -0.00002 -0.00256 0.00566 -0.00616 -0.00614 D5 -0.00068 -0.00054 -0.00316 0.01087 0.00192 D6 -0.02763 -0.05024 0.00650 -0.01022 0.06796 D7 0.03052 0.08111 0.02278 0.10737 -0.06688 D8 -0.00505 0.00991 0.06977 -0.09132 -0.01007 D9 -0.00271 -0.00396 -0.00204 -0.00191 0.00202 D10 0.00812 0.03050 -0.03342 0.00529 0.01523 D11 0.00107 -0.00116 0.00223 -0.00146 -0.00040 D12 0.00229 -0.00140 0.02711 0.02567 0.00327 D13 0.00266 -0.00013 0.00685 -0.03740 -0.00618 B6 B7 B8 B9 B10 B6 0.39268 B7 0.00083 0.38815 B8 0.00142 -0.00287 0.15584 B9 -0.00678 -0.00110 -0.07972 0.24667 B10 0.00923 0.00356 -0.00286 0.06383 0.60121 B11 0.00135 0.00065 0.00266 0.01118 -0.00016 B12 -0.00019 0.00138 0.00186 -0.03329 0.04531 B13 -0.00025 -0.00110 -0.00354 0.00030 0.01126 B14 0.00045 0.00033 -0.00124 0.00692 0.00379 B15 -0.00023 0.00081 0.00432 -0.00196 -0.00191 A1 -0.00074 0.00217 -0.00246 -0.00589 -0.01086 A2 -0.00163 0.00838 -0.00261 -0.00538 -0.00410 A3 0.01065 -0.02077 0.00877 0.07970 0.01399 A4 -0.02030 0.00414 -0.00321 -0.00752 -0.01172 A5 0.00169 -0.00237 -0.00136 -0.00776 -0.01032 A6 0.00068 0.00102 0.00092 -0.00335 -0.00031 A7 0.01113 0.01057 1.08787 -0.45734 -0.00721 A8 -0.02349 -0.01963 -1.04211 0.94520 0.15551 A9 -0.00795 -0.01427 0.04911 0.51829 0.26023 A10 0.00093 0.00160 0.00264 0.03985 -0.02946 A11 0.00118 0.00031 0.00831 0.08715 0.21433 A12 -0.00013 0.00063 -0.00152 0.00273 0.04221 A13 0.00023 0.00106 -0.00122 -0.00746 -0.01102 A14 0.00085 -0.00049 -0.00166 -0.00629 -0.00250 D1 0.00051 -0.00042 0.00043 -0.00620 0.02497 D2 -0.00009 -0.00204 0.00007 0.01175 -0.01342 D3 0.00869 -0.00008 0.00468 -0.04159 0.00788 D4 -0.00872 -0.00105 -0.00435 0.02571 0.00208 D5 -0.00063 0.00584 -0.00073 -0.00016 0.00036 D6 -0.01580 -0.00165 -0.03860 0.02088 0.04141 D7 0.00947 -0.00530 0.06206 0.21279 -0.04171 D8 -0.00552 -0.00275 0.00563 -0.02168 -0.09543 D9 -0.00017 -0.00135 -0.00251 -0.00209 0.03221 D10 -0.01023 -0.00777 0.03377 0.20352 0.11003 D11 -0.00027 0.00069 0.00817 -0.00887 0.00007 D12 0.00005 0.00101 0.00325 -0.00824 -0.01523 D13 -0.00065 -0.00004 -0.00434 0.01932 -0.03116 B11 B12 B13 B14 B15 B11 0.39749 B12 -0.00436 0.51652 B13 0.00057 0.00795 0.38694 B14 -0.00127 0.00039 0.00179 0.39079 B15 0.00063 0.00540 0.00070 0.00871 0.37431 A1 -0.00220 0.02157 0.00007 -0.00117 0.00171 A2 -0.00288 0.00686 0.00095 -0.00247 0.00448 A3 0.00084 -0.08394 0.00358 0.00505 0.00520 A4 0.00158 0.00394 -0.00192 -0.00017 0.00095 A5 -0.00071 0.00465 -0.00045 -0.00057 0.00244 A6 0.00026 -0.00017 -0.00036 -0.00057 0.00147 A7 -0.01330 0.00598 0.02230 0.00315 -0.00061 A8 0.05593 -0.15764 -0.03390 0.02563 0.01943 A9 0.05239 -0.08435 -0.01822 0.03729 0.00860 A10 -0.01447 0.00850 -0.00151 0.00068 -0.00186 A11 0.00052 0.02887 -0.02262 0.01922 -0.01122 A12 0.00361 -0.04050 0.00208 0.00099 -0.00365 A13 -0.00280 0.04489 -0.00104 0.00015 -0.01263 A14 0.00188 0.04432 0.00491 -0.01753 -0.00020 D1 -0.00223 0.02508 0.00076 0.00082 0.00017 D2 0.00038 0.03675 -0.00118 0.00072 -0.00255 D3 0.00154 -0.00723 -0.00200 -0.00030 0.00087 D4 0.00184 0.00291 -0.00065 0.00098 -0.00158 D5 0.00231 -0.00153 -0.00051 0.00027 0.00002 D6 -0.04635 0.01895 0.00221 0.01179 -0.05428 D7 0.07287 -0.05361 -0.00970 0.00331 0.06291 D8 -0.01760 0.08509 -0.01071 -0.00254 0.00249 D9 0.00066 -0.00404 0.00334 0.00106 -0.00408 D10 0.03166 0.02615 -0.00478 0.01371 0.01659 D11 -0.00223 -0.00841 -0.00532 0.00021 -0.00051 D12 -0.00620 -0.00645 0.00249 0.00725 0.01230 D13 0.00142 0.00693 -0.00299 -0.01338 -0.00642 A1 A2 A3 A4 A5 A1 0.26020 A2 0.11648 0.28447 A3 -0.07192 -0.02320 0.79170 A4 0.00016 0.00050 -0.03630 0.26646 A5 -0.00395 -0.00461 0.02205 0.09285 0.26397 A6 0.00489 0.02330 0.13758 -0.02184 0.00631 A7 0.00910 -0.00761 -0.00986 0.00834 0.01463 A8 -0.11405 -0.04121 0.77179 -0.03141 -0.04268 A9 -0.07889 -0.05716 0.50223 -0.03349 -0.04686 A10 -0.00435 -0.00368 0.01231 -0.00536 0.00121 A11 -0.01587 0.00724 0.13328 -0.01568 -0.01560 A12 -0.00009 0.00101 0.00505 -0.00155 0.00005 A13 -0.00135 -0.00273 -0.01763 0.00066 0.00059 A14 -0.00008 0.00049 0.00744 -0.00083 -0.00070 D1 -0.02739 -0.05810 -0.07484 -0.00499 -0.00092 D2 0.03905 -0.03089 -0.14048 0.00057 0.00119 D3 0.00399 0.00346 -0.01311 -0.01233 -0.05049 D4 -0.00609 -0.00219 0.00469 0.04866 0.01807 D5 0.00463 -0.01075 -0.02988 -0.00473 0.00402 D6 -0.00468 0.00017 -0.00422 -0.00109 -0.00194 D7 -0.03086 -0.06131 0.22031 -0.03187 0.00762 D8 0.02368 -0.04044 -0.31186 0.01207 0.00703 D9 -0.00165 -0.00115 0.00723 -0.00023 -0.00011 D10 -0.02891 -0.04500 0.05421 -0.01822 -0.01945 D11 0.00045 0.00118 -0.00008 0.00117 0.00032 D12 -0.00471 0.00022 0.00627 -0.00338 -0.00249 D13 0.00662 -0.00292 -0.06514 0.00585 0.00502 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00257 11.43553 A8 -0.00949 -11.33924 14.39324 A9 -0.01029 0.00105 2.65732 3.21010 A10 -0.00121 -0.02864 0.07282 0.08366 0.19630 A11 -0.00503 0.06821 0.42727 0.76001 0.01318 A12 0.00029 -0.00825 0.01441 -0.00075 -0.00561 A13 0.00084 0.02188 -0.08275 -0.09421 -0.00157 A14 -0.00058 -0.00633 -0.03402 -0.03298 -0.00220 D1 -0.00073 -0.01099 -0.09711 -0.01097 0.00073 D2 0.00140 0.01969 -0.16336 -0.02225 -0.00297 D3 -0.00886 -0.00464 0.03022 -0.02946 -0.00778 D4 -0.00458 -0.01129 -0.00854 0.04055 -0.00628 D5 -0.02725 -0.00559 0.00913 0.00431 0.00066 D6 -0.00340 -0.20726 0.21268 -0.10274 0.07123 D7 0.00051 0.32978 0.94522 1.31923 -0.03675 D8 0.00467 0.26642 -0.55549 -0.29633 0.04091 D9 -0.00019 -0.11897 0.17303 0.00563 -0.00425 D10 -0.00266 0.06959 1.15386 1.32474 0.00725 D11 -0.00019 -0.02082 0.01170 -0.01391 -0.02676 D12 0.00049 0.01440 -0.03645 -0.11121 0.00184 D13 0.00143 0.00531 0.01410 -0.01539 0.00050 A11 A12 A13 A14 D1 A11 0.79339 A12 0.14344 0.29840 A13 -0.01236 0.00569 0.26246 A14 -0.01431 -0.02232 0.09013 0.26319 D1 0.00418 0.00017 -0.00170 0.00045 0.15983 D2 -0.06499 -0.00258 0.00328 -0.00223 0.10335 D3 -0.00701 -0.00132 0.00212 0.00273 -0.00064 D4 0.01020 0.00025 -0.00255 -0.00220 0.00205 D5 -0.00024 0.00035 -0.00010 -0.00068 0.01731 D6 0.04677 -0.00961 0.01251 0.00181 -0.00379 D7 0.00317 0.00949 -0.03353 -0.03968 -0.00505 D8 -0.28664 -0.03106 0.03234 -0.04199 0.04364 D9 0.00600 0.01777 0.00025 0.00066 -0.00058 D10 0.18621 -0.02932 -0.01892 -0.05433 0.00913 D11 0.02867 0.02709 -0.00394 0.00451 -0.00077 D12 -0.08449 0.00547 -0.02198 -0.05111 0.00263 D13 -0.04543 0.00709 0.05557 0.01381 -0.00552 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00170 0.15177 D4 -0.00392 -0.03160 0.13666 D5 0.03662 -0.01996 -0.01531 0.09901 D6 -0.00093 0.00020 -0.00332 0.00107 1.00513 D7 0.12602 -0.10297 -0.04714 -0.00309 -1.01493 D8 0.19726 -0.00441 0.00023 -0.00349 0.26070 D9 -0.00114 0.00043 -0.00414 -0.00078 0.24580 D10 0.05124 -0.01313 0.01487 -0.00009 -0.00102 D11 0.00056 -0.00002 -0.00028 -0.00171 0.00237 D12 -0.00317 0.00020 0.00190 0.00020 -0.00313 D13 0.02167 0.00131 -0.00459 -0.00108 0.00038 D7 D8 D9 D10 D11 D7 2.17981 D8 0.05435 0.97556 D9 -0.22330 -0.13877 0.26815 D10 0.75716 0.30914 0.02437 1.10651 D11 -0.00363 0.00108 0.00313 -0.06309 0.09905 D12 0.00287 0.04001 -0.00270 -0.00021 -0.01597 D13 0.06089 0.15485 0.00148 0.16217 -0.01854 D12 D13 D12 0.14547 D13 -0.04598 0.17552 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.72677 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 92 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04926 0.00000 0.00001 -0.00002 0.00000 2.04925 B2 2.04841 -0.00001 0.00007 -0.00012 -0.00005 2.04836 B3 2.84796 0.00000 0.00000 0.00001 0.00001 2.84797 B4 2.48755 -0.00004 0.00000 -0.00012 -0.00012 2.48742 B5 2.02615 -0.00002 -0.00002 -0.00002 -0.00003 2.02611 B6 2.02930 0.00000 0.00000 -0.00001 -0.00001 2.02929 B7 2.03348 0.00000 0.00000 0.00001 0.00001 2.03349 B8 6.55633 0.00001 -0.00001 -0.00001 -0.00002 6.55631 B9 5.61025 0.00001 -0.00001 0.00005 0.00003 5.61028 B10 2.48753 -0.00002 0.00000 -0.00005 -0.00005 2.48748 B11 2.02620 -0.00001 0.00001 -0.00004 -0.00003 2.02617 B12 2.84798 0.00000 0.00000 0.00001 0.00001 2.84799 B13 2.03347 0.00000 -0.00001 0.00002 0.00001 2.03348 B14 2.04921 0.00000 0.00000 0.00000 0.00000 2.04922 B15 2.04829 0.00000 0.00004 -0.00007 -0.00002 2.04826 A1 1.88294 0.00000 0.00000 0.00004 0.00004 1.88298 A2 1.92784 -0.00001 0.00000 -0.00001 -0.00001 1.92783 A3 2.15610 0.00001 0.00000 0.00004 0.00005 2.15614 A4 2.12652 0.00001 0.00000 0.00003 0.00003 2.12656 A5 2.12905 0.00002 0.00000 0.00009 0.00010 2.12915 A6 2.03198 0.00000 0.00000 -0.00002 -0.00002 2.03196 A7 1.77352 0.00001 0.00000 -0.00002 -0.00001 1.77351 A8 1.47695 0.00000 0.00000 -0.00002 -0.00002 1.47693 A9 1.47691 0.00001 0.00000 -0.00002 -0.00002 1.47689 A10 1.33944 -0.00001 0.00000 -0.00003 -0.00003 1.33941 A11 2.15613 0.00000 0.00000 0.00001 0.00001 2.15614 A12 2.09160 0.00001 0.00000 0.00003 0.00003 2.09163 A13 1.93042 0.00000 0.00000 0.00002 0.00002 1.93044 A14 1.92779 0.00000 0.00000 -0.00001 -0.00002 1.92778 D1 2.11188 0.00002 0.00001 0.00015 0.00015 2.11204 D2 0.60674 -0.00001 0.00000 -0.00010 -0.00010 0.60664 D3 -0.07661 0.00002 0.00000 0.00015 0.00015 -0.07646 D4 3.06086 -0.00001 0.00000 -0.00005 -0.00005 3.06080 D5 3.05151 0.00000 0.00000 0.00004 0.00004 3.05155 D6 1.14054 -0.00007 0.00000 -0.00007 -0.00007 1.14047 D7 1.15829 0.00006 0.00000 0.00006 0.00006 1.15835 D8 -0.95270 -0.00001 0.00000 -0.00001 -0.00001 -0.95272 D9 1.22052 -0.00002 -0.00001 -0.00003 -0.00004 1.22048 D10 1.15830 0.00002 0.00000 0.00005 0.00005 1.15835 D11 -1.89027 0.00000 0.00000 0.00000 0.00001 -1.89027 D12 -3.59314 -0.00001 0.00000 -0.00004 -0.00004 -3.59318 D13 0.60678 0.00000 0.00000 -0.00006 -0.00006 0.60672 Item Value Threshold Pt 56 Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in energy=-1.790227D-08 Optimization completed. -- Optimized point # 56 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0844 -DE/DX = -0.0002 ! ! B2 1.0839 -DE/DX = 0.0 ! ! B3 1.5071 -DE/DX = -0.0004 ! ! B4 1.3163 -DE/DX = -0.0015 ! ! B5 1.0722 -DE/DX = -0.0003 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.0761 -DE/DX = 0.0001 ! ! B8 3.4695 -DE/DX = 0.0009 ! ! B9 2.9688 -DE/DX = 0.0103 ! ! B10 1.3163 -DE/DX = -0.0014 ! ! B11 1.0722 -DE/DX = -0.0003 ! ! B12 1.5071 -DE/DX = -0.0004 ! ! B13 1.0761 -DE/DX = 0.0001 ! ! B14 1.0844 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0 ! ! A1 107.8866 -DE/DX = -0.0005 ! ! A2 110.4565 -DE/DX = -0.0006 ! ! A3 123.5378 -DE/DX = -0.0075 ! ! A4 121.8427 -DE/DX = 0.0006 ! ! A5 121.9911 -DE/DX = -0.0008 ! ! A6 116.4229 -DE/DX = -0.0003 ! ! A7 101.6146 -DE/DX = -0.0026 ! ! A8 84.6217 -DE/DX = 0.0023 ! ! A9 84.6195 -DE/DX = 0.0018 ! ! A10 76.7423 -DE/DX = 0.0013 ! ! A11 123.5375 -DE/DX = -0.0071 ! ! A12 119.8415 -DE/DX = 0.0004 ! ! A13 110.6061 -DE/DX = 0.0004 ! ! A14 110.4536 -DE/DX = -0.0003 ! ! D1 121.0109 -DE/DX = 0.0001 ! ! D2 34.7578 -DE/DX = -0.0009 ! ! D3 -4.3808 -DE/DX = -0.001 ! ! D4 175.3711 -DE/DX = 0.0016 ! ! D5 174.841 -DE/DX = 0.0004 ! ! D6 65.3444 -DE/DX = -0.0016 ! ! D7 66.3684 -DE/DX = -0.0007 ! ! D8 -54.5866 -DE/DX = 0.0091 ! ! D9 69.9286 -DE/DX = 0.0002 ! ! D10 66.3684 -DE/DX = -0.0014 ! ! D11 -108.3042 -DE/DX = -0.0003 ! ! D12 -205.874 -DE/DX = -0.0004 ! ! D13 34.7624 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.12660 NET REACTION COORDINATE UP TO THIS POINT = 5.59487 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084264( 1) 3 3 H 1 1.082343( 2) 2 107.881( 16) 4 4 C 1 1.507290( 3) 3 110.441( 17) 2 120.957( 30) 0 5 5 C 4 1.316158( 4) 1 123.575( 18) 3 34.457( 31) 0 6 6 H 5 1.072294( 5) 4 121.837( 19) 1 -4.194( 32) 0 7 7 H 5 1.073945( 6) 4 121.992( 20) 1 175.528( 33) 0 8 8 H 4 1.076232( 7) 1 116.400( 21) 5 175.007( 34) 0 9 9 H 5 3.490354( 8) 4 101.237( 22) 1 65.295( 35) 0 10 10 C 5 2.986195( 9) 4 84.379( 23) 1 66.356( 36) 0 11 11 C 10 1.316273( 10) 5 84.376( 24) 4 -54.508( 37) 0 12 12 H 10 1.071980( 11) 5 76.716( 25) 4 70.087( 38) 0 13 13 C 11 1.507244( 12) 10 123.573( 26) 5 66.354( 39) 0 14 14 H 11 1.076290( 13) 10 119.840( 27) 5 -108.488( 40) 0 15 15 H 13 1.084489( 14) 11 110.568( 28) 10 -206.211( 41) 0 16 16 H 13 1.082967( 15) 11 110.441( 29) 10 34.457( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084264 3 1 0 1.030060 0.000000 -0.332328 4 6 0 -0.724065 1.211189 -0.529789 5 6 0 -0.480632 1.747735 -1.706704 6 1 0 0.305357 1.387466 -2.340928 7 1 0 -1.059475 2.567608 -2.088943 8 1 0 -1.531270 1.588233 0.073975 9 1 0 -1.501551 -0.813934 -3.846364 10 6 0 -1.580853 -0.814497 -2.775271 11 6 0 -0.668498 -1.375140 -2.009854 12 1 0 -2.443289 -0.328734 -2.363714 13 6 0 -0.691601 -1.313818 -0.504035 14 1 0 0.192819 -1.840854 -2.456669 15 1 0 -0.172117 -2.166129 -0.079986 16 1 0 -1.711535 -1.331414 -0.140383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084264 0.000000 3 H 1.082343 1.751501 0.000000 4 C 1.507290 2.143925 2.140776 0.000000 5 C 2.489664 3.327926 2.688063 1.316158 0.000000 6 H 2.738293 3.708133 2.546514 2.090696 1.072294 7 H 3.475454 4.217149 3.747595 2.093642 1.073945 8 H 2.207430 2.426511 3.041049 1.076232 2.073668 9 H 4.208522 5.218068 4.406813 3.962989 3.490354 10 C 3.296154 4.249531 3.667185 3.143196 2.986195 11 C 2.525354 3.451299 2.755033 2.980399 3.143174 12 H 3.415387 4.238664 4.037171 2.947944 2.931793 13 C 1.567955 2.174195 2.172491 2.525347 3.296063 14 H 3.075897 3.995514 2.933009 3.724044 3.727460 15 H 2.174428 2.465201 2.490185 3.451556 4.249674 16 H 2.172953 2.490336 3.053826 2.755279 3.667376 6 7 8 9 10 6 H 0.000000 7 H 1.821812 0.000000 8 H 3.040603 2.420740 0.000000 9 H 3.221400 3.836507 4.597864 0.000000 10 C 2.931738 3.490203 3.727435 1.074025 0.000000 11 C 2.947879 3.962875 3.724017 2.093250 1.316273 12 H 3.240512 3.221682 3.232471 1.822235 1.071980 13 C 3.415411 4.208650 3.075880 3.475207 2.489699 14 H 3.232353 4.597608 4.597312 2.420063 2.073844 15 H 4.238853 5.218389 3.995777 4.216803 3.328064 16 H 4.037643 4.407317 2.933050 3.747823 2.688292 11 12 13 14 15 11 C 0.000000 12 H 2.090470 0.000000 13 C 1.507244 2.738102 0.000000 14 H 1.076290 3.040429 2.207429 0.000000 15 H 2.143933 3.708053 1.084489 2.426439 0.000000 16 H 2.141206 2.546376 1.082967 3.041591 1.752200 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8812 H2-C1-C4=110.5781 H3-C1-C4=110.4414 C1-C4-C5=123.575 C4-C5-H6=121.8366 C4-C5-H7=121.9916 H6-C5-H7=116.1713 C1-C4-H8=116.3996 C5-C4-H8=119.8382 C4-C5-H9=101.2373 H6-C5-H9= 66.7486 H7-C5-H9=100.6295 C4-C5-C10= 84.3788 H6-C5-C10= 76.7109 H7-C5-C10=109.2137 H9-C5-C10= 16.8915 C5-C10-C11= 84.3761 C5-C10-H12= 76.7161 C11-C10-H12=121.8301 C10-C11-C13=123.573 C10-C11-H14=119.8405 C13-C11-H14=116.3992 C11-C13-H15=110.5685 C11-C13-H16=110.4415 H15-C13-H16=107.8824 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754203 1.200392 -0.214081 2 1 0 -1.222232 2.104697 0.158492 3 1 0 -0.808708 1.219013 -1.294890 4 6 0 -1.453820 -0.019985 0.327342 5 6 0 -1.465455 -1.184429 -0.286014 6 1 0 -1.025224 -1.317959 -1.254611 7 1 0 -1.911794 -2.055693 0.155616 8 1 0 -1.891610 0.074146 1.305991 9 1 0 1.912015 -2.055311 -0.156267 10 6 0 1.465408 -1.184499 0.286177 11 6 0 1.453785 -0.020009 -0.327339 12 1 0 1.025382 -1.317751 1.254558 13 6 0 0.754184 1.200361 0.213996 14 1 0 1.891574 0.074072 -1.306057 15 1 0 1.222472 2.104732 -0.158744 16 1 0 0.808730 1.219062 1.295427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6825230 3.3102194 2.2052332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5112781189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.683483374 A.U. after 12 cycles Convg = 0.9436D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412656 0.000037572 -0.001532518 2 1 0.000235932 -0.000011681 -0.000010348 3 1 0.000976118 -0.000038123 -0.000656247 4 6 0.000587750 0.001569974 0.001672471 5 6 0.001752482 0.006395968 0.003471977 6 1 0.000117416 0.000656752 0.000219542 7 1 0.000265693 0.000681279 0.000636858 8 1 0.000156235 -0.000016391 0.000177275 9 1 -0.000216270 -0.000886602 -0.000106621 10 6 -0.001113416 -0.007010630 -0.002887076 11 6 -0.000205685 -0.002286691 -0.000353067 12 1 -0.000361248 -0.000450566 -0.000354565 13 6 -0.000717827 0.001154338 -0.000632397 14 1 -0.000079326 -0.000148415 0.000170313 15 1 -0.000285870 0.000081920 0.000085352 16 1 -0.000699328 0.000271296 0.000099048 ------------------------------------------------------------------- Cartesian Forces: Max 0.007010630 RMS 0.001680085 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000010( 1) 3 H 1 0.001130( 2) 2 -0.000483( 16) 4 C 1 -0.000379( 3) 3 -0.000530( 17) 2 0.000023( 30) 0 5 C 4 -0.001226( 4) 1 -0.007476( 18) 3 -0.000948( 31) 0 6 H 5 -0.000264( 5) 4 0.000555( 19) 1 -0.001016( 32) 0 7 H 5 0.000150( 6) 4 -0.000771( 20) 1 0.001514( 33) 0 8 H 4 -0.000023( 7) 1 -0.000318( 21) 5 0.000321( 34) 0 9 H 5 0.000779( 8) 4 -0.003080( 22) 1 -0.000888( 35) 0 10 C 5 0.009859( 9) 4 0.002636( 23) 1 -0.001295( 36) 0 11 C 10 -0.001350( 10) 5 0.001417( 24) 4 0.009233( 37) 0 12 H 10 -0.000050( 11) 5 0.001322( 25) 4 0.000346( 38) 0 13 C 11 -0.000360( 12) 10 -0.007135( 26) 5 -0.001415( 39) 0 14 H 11 -0.000070( 13) 10 0.000333( 27) 5 -0.000282( 40) 0 15 H 13 -0.000168( 14) 11 0.000333( 28) 10 -0.000389( 41) 0 16 H 13 0.000687( 15) 11 -0.000261( 29) 10 -0.000555( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009859228 RMS 0.002789421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 57 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38318 B2 0.00765 0.36592 B3 0.00692 0.00635 0.50965 B4 0.00520 -0.01567 0.05321 0.59836 B5 0.00205 0.00138 -0.00458 -0.00584 0.40238 B6 0.00003 -0.00075 0.00149 0.01579 0.00485 B7 0.00074 -0.00020 0.00849 0.01044 0.00071 B8 0.00016 -0.00185 0.00217 0.00435 -0.00704 B9 -0.00011 0.01805 -0.03343 0.04982 0.01766 B10 0.00277 -0.01026 -0.01442 0.00227 -0.00629 B11 -0.00079 0.00027 -0.00603 -0.00527 -0.00026 B12 -0.00231 0.00022 -0.03874 -0.02069 -0.00292 B13 0.00005 0.00055 0.00224 0.00574 0.00030 B14 0.00390 -0.00042 -0.00634 0.00094 0.00002 B15 -0.00945 -0.00649 0.00654 -0.00353 0.00172 A1 0.00417 0.01860 -0.02245 -0.03175 -0.00379 A2 -0.01296 0.01081 0.01529 -0.01527 0.00369 A3 0.01769 -0.01032 0.07354 0.17667 0.00378 A4 -0.00124 0.00437 0.00016 0.02995 0.00271 A5 0.00176 0.00388 0.01188 0.03118 -0.02042 A6 -0.00114 0.00525 0.04098 -0.03829 -0.00406 A7 0.01843 0.00263 0.00380 -0.00674 -0.06290 A8 -0.00001 0.02789 -0.07215 0.29407 0.11147 A9 0.00541 0.05079 -0.12567 0.13363 0.03293 A10 0.00163 -0.00108 0.00758 -0.00652 -0.00058 A11 0.00236 0.00324 -0.07537 0.00900 0.01232 A12 0.00105 -0.00097 -0.00087 0.00207 0.00092 A13 0.00325 -0.00225 0.01540 -0.00612 -0.00145 A14 -0.00196 0.00063 0.00263 0.00003 -0.00146 D1 0.00686 0.00546 0.01223 -0.01561 0.00227 D2 -0.00719 0.00625 0.00011 -0.04667 -0.00847 D3 -0.00086 0.00479 -0.00990 0.01634 0.01411 D4 -0.00002 -0.00256 0.00566 -0.00616 -0.00614 D5 -0.00068 -0.00054 -0.00316 0.01087 0.00192 D6 -0.02763 -0.05024 0.00650 -0.01022 0.06796 D7 0.03052 0.08111 0.02278 0.10737 -0.06688 D8 -0.00505 0.00991 0.06977 -0.09132 -0.01007 D9 -0.00271 -0.00396 -0.00204 -0.00191 0.00202 D10 0.00812 0.03050 -0.03342 0.00529 0.01523 D11 0.00107 -0.00116 0.00223 -0.00146 -0.00040 D12 0.00229 -0.00140 0.02711 0.02567 0.00327 D13 0.00266 -0.00013 0.00685 -0.03740 -0.00618 B6 B7 B8 B9 B10 B6 0.39268 B7 0.00083 0.38815 B8 0.00142 -0.00287 0.15584 B9 -0.00678 -0.00110 -0.07972 0.24667 B10 0.00923 0.00356 -0.00286 0.06383 0.60121 B11 0.00135 0.00065 0.00266 0.01118 -0.00016 B12 -0.00019 0.00138 0.00186 -0.03329 0.04531 B13 -0.00025 -0.00110 -0.00354 0.00030 0.01126 B14 0.00045 0.00033 -0.00124 0.00692 0.00379 B15 -0.00023 0.00081 0.00432 -0.00196 -0.00191 A1 -0.00074 0.00217 -0.00246 -0.00589 -0.01086 A2 -0.00163 0.00838 -0.00261 -0.00538 -0.00410 A3 0.01065 -0.02077 0.00877 0.07970 0.01399 A4 -0.02030 0.00414 -0.00321 -0.00752 -0.01172 A5 0.00169 -0.00237 -0.00136 -0.00776 -0.01032 A6 0.00068 0.00102 0.00092 -0.00335 -0.00031 A7 0.01113 0.01057 1.08787 -0.45734 -0.00721 A8 -0.02349 -0.01963 -1.04211 0.94520 0.15551 A9 -0.00795 -0.01427 0.04911 0.51829 0.26023 A10 0.00093 0.00160 0.00264 0.03985 -0.02946 A11 0.00118 0.00031 0.00831 0.08715 0.21433 A12 -0.00013 0.00063 -0.00152 0.00273 0.04221 A13 0.00023 0.00106 -0.00122 -0.00746 -0.01102 A14 0.00085 -0.00049 -0.00166 -0.00629 -0.00250 D1 0.00051 -0.00042 0.00043 -0.00620 0.02497 D2 -0.00009 -0.00204 0.00007 0.01175 -0.01342 D3 0.00869 -0.00008 0.00468 -0.04159 0.00788 D4 -0.00872 -0.00105 -0.00435 0.02571 0.00208 D5 -0.00063 0.00584 -0.00073 -0.00016 0.00036 D6 -0.01580 -0.00165 -0.03860 0.02088 0.04141 D7 0.00947 -0.00530 0.06206 0.21279 -0.04171 D8 -0.00552 -0.00275 0.00563 -0.02168 -0.09543 D9 -0.00017 -0.00135 -0.00251 -0.00209 0.03221 D10 -0.01023 -0.00777 0.03377 0.20352 0.11003 D11 -0.00027 0.00069 0.00817 -0.00887 0.00007 D12 0.00005 0.00101 0.00325 -0.00824 -0.01523 D13 -0.00065 -0.00004 -0.00434 0.01932 -0.03116 B11 B12 B13 B14 B15 B11 0.39749 B12 -0.00436 0.51652 B13 0.00057 0.00795 0.38694 B14 -0.00127 0.00039 0.00179 0.39079 B15 0.00063 0.00540 0.00070 0.00871 0.37431 A1 -0.00220 0.02157 0.00007 -0.00117 0.00171 A2 -0.00288 0.00686 0.00095 -0.00247 0.00448 A3 0.00084 -0.08394 0.00358 0.00505 0.00520 A4 0.00158 0.00394 -0.00192 -0.00017 0.00095 A5 -0.00071 0.00465 -0.00045 -0.00057 0.00244 A6 0.00026 -0.00017 -0.00036 -0.00057 0.00147 A7 -0.01330 0.00598 0.02230 0.00315 -0.00061 A8 0.05593 -0.15764 -0.03390 0.02563 0.01943 A9 0.05239 -0.08435 -0.01822 0.03729 0.00860 A10 -0.01447 0.00850 -0.00151 0.00068 -0.00186 A11 0.00052 0.02887 -0.02262 0.01922 -0.01122 A12 0.00361 -0.04050 0.00208 0.00099 -0.00365 A13 -0.00280 0.04489 -0.00104 0.00015 -0.01263 A14 0.00188 0.04432 0.00491 -0.01753 -0.00020 D1 -0.00223 0.02508 0.00076 0.00082 0.00017 D2 0.00038 0.03675 -0.00118 0.00072 -0.00255 D3 0.00154 -0.00723 -0.00200 -0.00030 0.00087 D4 0.00184 0.00291 -0.00065 0.00098 -0.00158 D5 0.00231 -0.00153 -0.00051 0.00027 0.00002 D6 -0.04635 0.01895 0.00221 0.01179 -0.05428 D7 0.07287 -0.05361 -0.00970 0.00331 0.06291 D8 -0.01760 0.08509 -0.01071 -0.00254 0.00249 D9 0.00066 -0.00404 0.00334 0.00106 -0.00408 D10 0.03166 0.02615 -0.00478 0.01371 0.01659 D11 -0.00223 -0.00841 -0.00532 0.00021 -0.00051 D12 -0.00620 -0.00645 0.00249 0.00725 0.01230 D13 0.00142 0.00693 -0.00299 -0.01338 -0.00642 A1 A2 A3 A4 A5 A1 0.26020 A2 0.11648 0.28447 A3 -0.07192 -0.02320 0.79170 A4 0.00016 0.00050 -0.03630 0.26646 A5 -0.00395 -0.00461 0.02205 0.09285 0.26397 A6 0.00489 0.02330 0.13758 -0.02184 0.00631 A7 0.00910 -0.00761 -0.00986 0.00834 0.01463 A8 -0.11405 -0.04121 0.77179 -0.03141 -0.04268 A9 -0.07889 -0.05716 0.50223 -0.03349 -0.04686 A10 -0.00435 -0.00368 0.01231 -0.00536 0.00121 A11 -0.01587 0.00724 0.13328 -0.01568 -0.01560 A12 -0.00009 0.00101 0.00505 -0.00155 0.00005 A13 -0.00135 -0.00273 -0.01763 0.00066 0.00059 A14 -0.00008 0.00049 0.00744 -0.00083 -0.00070 D1 -0.02739 -0.05810 -0.07484 -0.00499 -0.00092 D2 0.03905 -0.03089 -0.14048 0.00057 0.00119 D3 0.00399 0.00346 -0.01311 -0.01233 -0.05049 D4 -0.00609 -0.00219 0.00469 0.04866 0.01807 D5 0.00463 -0.01075 -0.02988 -0.00473 0.00402 D6 -0.00468 0.00017 -0.00422 -0.00109 -0.00194 D7 -0.03086 -0.06131 0.22031 -0.03187 0.00762 D8 0.02368 -0.04044 -0.31186 0.01207 0.00703 D9 -0.00165 -0.00115 0.00723 -0.00023 -0.00011 D10 -0.02891 -0.04500 0.05421 -0.01822 -0.01945 D11 0.00045 0.00118 -0.00008 0.00117 0.00032 D12 -0.00471 0.00022 0.00627 -0.00338 -0.00249 D13 0.00662 -0.00292 -0.06514 0.00585 0.00502 A6 A7 A8 A9 A10 A6 0.29831 A7 0.00257 11.43553 A8 -0.00949 -11.33924 14.39324 A9 -0.01029 0.00105 2.65732 3.21010 A10 -0.00121 -0.02864 0.07282 0.08366 0.19630 A11 -0.00503 0.06821 0.42727 0.76001 0.01318 A12 0.00029 -0.00825 0.01441 -0.00075 -0.00561 A13 0.00084 0.02188 -0.08275 -0.09421 -0.00157 A14 -0.00058 -0.00633 -0.03402 -0.03298 -0.00220 D1 -0.00073 -0.01099 -0.09711 -0.01097 0.00073 D2 0.00140 0.01969 -0.16336 -0.02225 -0.00297 D3 -0.00886 -0.00464 0.03022 -0.02946 -0.00778 D4 -0.00458 -0.01129 -0.00854 0.04055 -0.00628 D5 -0.02725 -0.00559 0.00913 0.00431 0.00066 D6 -0.00340 -0.20726 0.21268 -0.10274 0.07123 D7 0.00051 0.32978 0.94522 1.31923 -0.03675 D8 0.00467 0.26642 -0.55549 -0.29633 0.04091 D9 -0.00019 -0.11897 0.17303 0.00563 -0.00425 D10 -0.00266 0.06959 1.15386 1.32474 0.00725 D11 -0.00019 -0.02082 0.01170 -0.01391 -0.02676 D12 0.00049 0.01440 -0.03645 -0.11121 0.00184 D13 0.00143 0.00531 0.01410 -0.01539 0.00050 A11 A12 A13 A14 D1 A11 0.79339 A12 0.14344 0.29840 A13 -0.01236 0.00569 0.26246 A14 -0.01431 -0.02232 0.09013 0.26319 D1 0.00418 0.00017 -0.00170 0.00045 0.15983 D2 -0.06499 -0.00258 0.00328 -0.00223 0.10335 D3 -0.00701 -0.00132 0.00212 0.00273 -0.00064 D4 0.01020 0.00025 -0.00255 -0.00220 0.00205 D5 -0.00024 0.00035 -0.00010 -0.00068 0.01731 D6 0.04677 -0.00961 0.01251 0.00181 -0.00379 D7 0.00317 0.00949 -0.03353 -0.03968 -0.00505 D8 -0.28664 -0.03106 0.03234 -0.04199 0.04364 D9 0.00600 0.01777 0.00025 0.00066 -0.00058 D10 0.18621 -0.02932 -0.01892 -0.05433 0.00913 D11 0.02867 0.02709 -0.00394 0.00451 -0.00077 D12 -0.08449 0.00547 -0.02198 -0.05111 0.00263 D13 -0.04543 0.00709 0.05557 0.01381 -0.00552 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00170 0.15177 D4 -0.00392 -0.03160 0.13666 D5 0.03662 -0.01996 -0.01531 0.09901 D6 -0.00093 0.00020 -0.00332 0.00107 1.00513 D7 0.12602 -0.10297 -0.04714 -0.00309 -1.01493 D8 0.19726 -0.00441 0.00023 -0.00349 0.26070 D9 -0.00114 0.00043 -0.00414 -0.00078 0.24580 D10 0.05124 -0.01313 0.01487 -0.00009 -0.00102 D11 0.00056 -0.00002 -0.00028 -0.00171 0.00237 D12 -0.00317 0.00020 0.00190 0.00020 -0.00313 D13 0.02167 0.00131 -0.00459 -0.00108 0.00038 D7 D8 D9 D10 D11 D7 2.17981 D8 0.05435 0.97556 D9 -0.22330 -0.13877 0.26815 D10 0.75716 0.30914 0.02437 1.10651 D11 -0.00363 0.00108 0.00313 -0.06309 0.09905 D12 0.00287 0.04001 -0.00270 -0.00021 -0.01597 D13 0.06089 0.15485 0.00148 0.16217 -0.01854 D12 D13 D12 0.14547 D13 -0.04598 0.17552 ANGLE THETA= 132.44363 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 91 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04896 0.00014 0.00000 0.00033 0.00033 2.04929 B2 2.04533 0.00118 0.00000 0.00271 0.00271 2.04804 B3 2.84837 -0.00004 0.00000 -0.00012 -0.00012 2.84824 B4 2.48718 0.00010 0.00000 0.00034 0.00034 2.48752 B5 2.02634 -0.00003 0.00000 -0.00009 -0.00009 2.02625 B6 2.02946 -0.00008 0.00000 -0.00015 -0.00015 2.02931 B7 2.03378 -0.00011 0.00000 -0.00025 -0.00025 2.03353 B8 6.59581 -0.00008 0.00000 -0.00036 -0.00036 6.59545 B9 5.64309 0.00005 0.00000 -0.00006 -0.00006 5.64303 B10 2.48740 0.00003 0.00000 0.00008 0.00008 2.48748 B11 2.02575 0.00024 0.00000 0.00052 0.00052 2.02627 B12 2.84828 -0.00002 0.00000 -0.00008 -0.00008 2.84820 B13 2.03389 -0.00016 0.00000 -0.00035 -0.00035 2.03354 B14 2.04939 -0.00004 0.00000 -0.00010 -0.00010 2.04929 B15 2.04651 0.00068 0.00000 0.00158 0.00158 2.04810 A1 1.88288 0.00000 0.00000 -0.00011 -0.00011 1.88277 A2 1.92757 0.00000 0.00000 -0.00002 -0.00002 1.92755 A3 2.15679 -0.00003 0.00000 -0.00007 -0.00007 2.15672 A4 2.12645 -0.00001 0.00000 -0.00007 -0.00007 2.12638 A5 2.12915 -0.00003 0.00000 -0.00018 -0.00018 2.12897 A6 2.03156 0.00001 0.00000 0.00006 0.00006 2.03162 A7 1.76692 -0.00009 0.00000 0.00001 0.00001 1.76694 A8 1.47269 0.00003 0.00000 0.00003 0.00003 1.47271 A9 1.47264 -0.00001 0.00000 0.00003 0.00003 1.47268 A10 1.33895 0.00003 0.00000 0.00015 0.00015 1.33910 A11 2.15676 0.00000 0.00000 0.00002 0.00002 2.15677 A12 2.09161 -0.00002 0.00000 -0.00009 -0.00009 2.09153 A13 1.92978 0.00000 0.00000 0.00000 0.00000 1.92979 A14 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92755 D1 2.11110 -0.00004 0.00000 -0.00030 -0.00030 2.11080 D2 0.60138 -0.00001 0.00000 0.00016 0.00016 0.60154 D3 -0.07320 -0.00004 0.00000 -0.00034 -0.00034 -0.07353 D4 3.06355 -0.00001 0.00000 -0.00004 -0.00004 3.06351 D5 3.05444 -0.00002 0.00000 -0.00018 -0.00018 3.05426 D6 1.13961 0.00007 0.00000 0.00009 0.00009 1.13970 D7 1.15813 -0.00008 0.00000 -0.00013 -0.00013 1.15800 D8 -0.95134 0.00005 0.00000 0.00004 0.00004 -0.95130 D9 1.22325 0.00005 0.00000 0.00014 0.00014 1.22339 D10 1.15810 -0.00003 0.00000 -0.00008 -0.00008 1.15802 D11 -1.89348 0.00001 0.00000 0.00011 0.00011 -1.89337 D12 -3.59906 -0.00003 0.00000 -0.00007 -0.00007 -3.59913 D13 0.60138 0.00001 0.00000 0.00014 0.00014 0.60152 Item Value Threshold Pt 57 Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.002711 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in energy=-1.883842D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084436( 1) 3 3 H 1 1.083777( 2) 2 107.875( 16) 4 4 C 1 1.507225( 3) 3 110.440( 17) 2 120.940( 30) 0 5 5 C 4 1.316337( 4) 1 123.571( 18) 3 34.466( 31) 0 6 6 H 5 1.072245( 5) 4 121.833( 19) 1 -4.213( 32) 0 7 7 H 5 1.073864( 6) 4 121.981( 20) 1 175.526( 33) 0 8 8 H 4 1.076098( 7) 1 116.403( 21) 5 174.996( 34) 0 9 9 H 5 3.490162( 8) 4 101.238( 22) 1 65.300( 35) 0 10 10 C 5 2.986161( 9) 4 84.380( 23) 1 66.348( 36) 0 11 11 C 10 1.316316( 10) 5 84.378( 24) 4 -54.505( 37) 0 12 12 H 10 1.072254( 11) 5 76.725( 25) 4 70.095( 38) 0 13 13 C 11 1.507203( 12) 10 123.574( 26) 5 66.349( 39) 0 14 14 H 11 1.076104( 13) 10 119.836( 27) 5 -108.482( 40) 0 15 15 H 13 1.084437( 14) 11 110.569( 28) 10 -206.215( 41) 0 16 16 H 13 1.083806( 15) 11 110.441( 29) 10 34.465( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084436 3 1 0 1.031463 0.000000 -0.332652 4 6 0 -0.723841 1.211359 -0.529517 5 6 0 -0.480229 1.748112 -1.706501 6 1 0 0.305892 1.387953 -2.340544 7 1 0 -1.058990 2.568068 -2.088459 8 1 0 -1.531005 1.588310 0.074124 9 1 0 -1.501767 -0.812753 -3.846516 10 6 0 -1.580525 -0.813846 -2.775555 11 6 0 -0.668310 -1.374735 -2.010078 12 1 0 -2.443302 -0.328013 -2.364080 13 6 0 -0.691534 -1.313578 -0.504296 14 1 0 0.192882 -1.840291 -2.456851 15 1 0 -0.172316 -2.166019 -0.080314 16 1 0 -1.712292 -1.331199 -0.140460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084436 0.000000 3 H 1.083777 1.752728 0.000000 4 C 1.507225 2.143871 2.141784 0.000000 5 C 2.489711 3.328040 2.688600 1.316337 0.000000 6 H 2.738271 3.708163 2.546467 2.090778 1.072245 7 H 3.475356 4.217073 3.748043 2.093630 1.073864 8 H 2.207306 2.426404 3.042111 1.076098 2.073715 9 H 4.208510 5.218253 4.407387 3.962913 3.490162 10 C 3.296075 4.249698 3.667778 3.143254 2.986161 11 C 2.525262 3.451457 2.755518 2.980441 3.143200 12 H 3.415581 4.239055 4.038351 2.948192 2.931956 13 C 1.567807 2.174345 2.173400 2.525270 3.296042 14 H 3.075710 3.995572 2.932935 3.723918 3.727297 15 H 2.174346 2.465355 2.490863 3.451471 4.249673 16 H 2.173422 2.490865 3.055687 2.755541 3.667782 6 7 8 9 10 6 H 0.000000 7 H 1.821845 0.000000 8 H 3.040551 2.420638 0.000000 9 H 3.221597 3.836244 4.597540 0.000000 10 C 2.931846 3.490192 3.727395 1.073854 0.000000 11 C 2.948003 3.962887 3.723947 2.093556 1.316316 12 H 3.240858 3.221735 3.232556 1.821833 1.072254 13 C 3.415397 4.208536 3.075750 3.475304 2.489710 14 H 3.232315 4.597448 4.597056 2.420503 2.073676 15 H 4.238873 5.218278 3.995607 4.216995 3.328025 16 H 4.038220 4.407470 2.932993 3.748060 2.688632 11 12 13 14 15 11 C 0.000000 12 H 2.090823 0.000000 13 C 1.507203 2.738399 0.000000 14 H 1.076104 3.040568 2.207281 0.000000 15 H 2.143859 3.708265 1.084437 2.426396 0.000000 16 H 2.141791 2.546614 1.083806 3.042126 1.752732 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8748 H2-C1-C4=110.568 H3-C1-C4=110.4404 C1-C4-C5=123.5709 C4-C5-H6=121.8328 C4-C5-H7=121.981 H6-C5-H7=116.1857 C1-C4-H8=116.4031 C5-C4-H8=119.838 C4-C5-H9=101.2381 H6-C5-H9= 66.7688 H7-C5-H9=100.6269 C4-C5-C10= 84.3803 H6-C5-C10= 76.7188 H7-C5-C10=109.2182 H9-C5-C10= 16.8901 C5-C10-C11= 84.3781 C5-C10-H12= 76.7247 C11-C10-H12=121.8384 C10-C11-C13=123.574 C10-C11-H14=119.8356 C13-C11-H14=116.4023 C11-C13-H15=110.5685 C11-C13-H16=110.4407 H15-C13-H16=107.873 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754182 1.200337 -0.213960 2 1 0 -1.222490 2.104699 0.158623 3 1 0 -0.808840 1.219009 -1.296197 4 6 0 -1.453818 -0.019959 0.327441 5 6 0 -1.465378 -1.184547 -0.286028 6 1 0 -1.025333 -1.317898 -1.254680 7 1 0 -1.911718 -2.055668 0.155688 8 1 0 -1.891486 0.074085 1.306006 9 1 0 1.911860 -2.055488 -0.155794 10 6 0 1.465476 -1.184455 0.286028 11 6 0 1.453791 -0.019881 -0.327418 12 1 0 1.025539 -1.317949 1.254720 13 6 0 0.754100 1.200372 0.213948 14 1 0 1.891409 0.074165 -1.306011 15 1 0 1.222366 2.104757 -0.158634 16 1 0 0.808761 1.219082 1.296212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6821992 3.3101640 2.2052427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5015817911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.683485528 A.U. after 8 cycles Convg = 0.5470D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520011 0.000077139 -0.001669866 2 1 0.000260134 -0.000041041 -0.000137982 3 1 0.000021281 -0.000037943 -0.000341444 4 6 0.000711932 0.001630116 0.001357289 5 6 0.001710881 0.006289857 0.003759416 6 1 0.000129979 0.000646981 0.000190842 7 1 0.000242567 0.000722289 0.000596621 8 1 0.000086758 0.000014933 0.000232591 9 1 -0.000116948 -0.000934654 -0.000228620 10 6 -0.001352308 -0.006901286 -0.002670185 11 6 -0.000363494 -0.002177354 -0.000400841 12 1 -0.000182501 -0.000548353 -0.000367010 13 6 -0.001278052 0.001125146 -0.000445029 14 1 0.000033495 -0.000213443 0.000123115 15 1 -0.000270424 0.000061223 0.000101672 16 1 -0.000153312 0.000286390 -0.000100569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901286 RMS 0.001663088 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000138( 1) 3 H 1 0.000125( 2) 2 -0.000533( 16) 4 C 1 -0.000369( 3) 3 -0.000565( 17) 2 0.000080( 30) 0 5 C 4 -0.001466( 4) 1 -0.007428( 18) 3 -0.000950( 31) 0 6 H 5 -0.000235( 5) 4 0.000575( 19) 1 -0.000998( 32) 0 7 H 5 0.000209( 6) 4 -0.000729( 20) 1 0.001505( 33) 0 8 H 4 0.000071( 7) 1 -0.000324( 21) 5 0.000323( 34) 0 9 H 5 0.000860( 8) 4 -0.002461( 22) 1 -0.001589( 35) 0 10 C 5 0.009839( 9) 4 0.002108( 23) 1 -0.000565( 36) 0 11 C 10 -0.001437( 10) 5 0.001553( 24) 4 0.009136( 37) 0 12 H 10 -0.000242( 11) 5 0.001277( 25) 4 0.000222( 38) 0 13 C 11 -0.000358( 12) 10 -0.007097( 26) 5 -0.001353( 39) 0 14 H 11 0.000068( 13) 10 0.000356( 27) 5 -0.000287( 40) 0 15 H 13 -0.000138( 14) 11 0.000343( 28) 10 -0.000385( 41) 0 16 H 13 0.000106( 15) 11 -0.000270( 29) 10 -0.000566( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009838840 RMS 0.002748345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 57 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38326 B2 0.00774 0.36234 B3 0.00736 0.00992 0.50953 B4 0.00953 0.01802 0.05320 0.60975 B5 0.00178 -0.00066 -0.00463 -0.00704 0.40248 B6 0.00020 0.00089 0.00124 0.01398 0.00494 B7 0.00081 0.00076 0.00814 0.00735 0.00089 B8 -0.00010 -0.00363 0.00193 0.00144 -0.00684 B9 -0.00289 -0.00437 -0.03280 0.04834 0.01808 B10 0.00526 0.00930 -0.01460 0.00710 -0.00688 B11 -0.00095 -0.00189 -0.00531 0.00105 -0.00063 B12 -0.00166 0.00547 -0.03888 -0.02027 -0.00302 B13 0.00002 0.00086 0.00175 0.00109 0.00059 B14 0.00377 -0.00134 -0.00642 -0.00017 0.00010 B15 -0.00926 -0.00747 0.00859 0.01606 0.00051 A1 0.00463 0.02205 -0.02236 -0.02974 -0.00396 A2 -0.01274 0.01242 0.01537 -0.01393 0.00358 A3 0.01652 -0.01946 0.07360 0.17417 0.00406 A4 -0.00193 -0.00104 0.00022 0.02874 0.00287 A5 0.00094 -0.00256 0.01189 0.02912 -0.02020 A6 -0.00141 0.00311 0.04105 -0.03829 -0.00403 A7 0.01767 -0.00077 0.00174 -0.02801 -0.06153 A8 -0.00545 -0.01804 -0.06917 0.30750 0.11131 A9 -0.00261 -0.01294 -0.12456 0.12285 0.03453 A10 0.00229 0.00398 0.00761 -0.00451 -0.00078 A11 0.00048 -0.01167 -0.07514 0.00626 0.01271 A12 0.00093 -0.00178 -0.00093 0.00121 0.00099 A13 0.00362 0.00079 0.01529 -0.00617 -0.00149 A14 -0.00191 0.00096 0.00266 0.00037 -0.00148 D1 0.00568 -0.00373 0.01226 -0.01844 0.00258 D2 -0.00662 0.01085 0.00000 -0.04618 -0.00856 D3 -0.00136 0.00087 -0.00986 0.01535 0.01423 D4 0.00043 0.00096 0.00561 -0.00551 -0.00623 D5 -0.00050 0.00087 -0.00320 0.01095 0.00190 D6 -0.00733 0.10957 0.00495 0.02899 0.06319 D7 0.00720 -0.10277 0.02482 0.06481 -0.06155 D8 -0.00296 0.02626 0.06970 -0.08644 -0.01061 D9 -0.00107 0.00870 -0.00192 0.00352 0.00150 D10 0.00434 0.00049 -0.03289 0.00029 0.01597 D11 0.00110 -0.00095 0.00225 -0.00126 -0.00041 D12 0.00245 -0.00015 0.02706 0.02564 0.00326 D13 0.00316 0.00375 0.00680 -0.03663 -0.00629 B6 B7 B8 B9 B10 B6 0.39249 B7 0.00064 0.38800 B8 0.00142 -0.00275 0.15613 B9 -0.00532 0.00107 -0.07815 0.24371 B10 0.00810 0.00173 -0.00444 0.06412 0.60300 B11 0.00176 0.00098 0.00242 0.00672 0.00359 B12 -0.00053 0.00087 0.00148 -0.03264 0.04528 B13 -0.00047 -0.00121 -0.00328 0.00336 0.00857 B14 0.00046 0.00040 -0.00111 0.00748 0.00320 B15 0.00065 0.00126 0.00321 -0.01481 0.00940 A1 -0.00089 0.00186 -0.00281 -0.00659 -0.00987 A2 -0.00169 0.00825 -0.00279 -0.00597 -0.00341 A3 0.01117 -0.01992 0.00952 0.07972 0.01302 A4 -0.01998 0.00465 -0.00278 -0.00769 -0.01214 A5 0.00205 -0.00178 -0.00081 -0.00755 -0.01118 A6 0.00082 0.00122 0.00106 -0.00373 -0.00020 A7 0.01047 0.01052 1.08937 -0.44417 -0.01927 A8 -0.01981 -0.01489 -1.03987 0.92849 0.16557 A9 -0.00406 -0.00822 0.05397 0.51413 0.25728 A10 0.00067 0.00114 0.00219 0.03943 -0.02857 A11 0.00208 0.00172 0.00946 0.08631 0.21352 A12 -0.00011 0.00070 -0.00141 0.00314 0.04176 A13 0.00002 0.00077 -0.00142 -0.00690 -0.01121 A14 0.00084 -0.00052 -0.00170 -0.00645 -0.00232 D1 0.00101 0.00043 0.00121 -0.00597 0.02381 D2 -0.00038 -0.00249 -0.00027 0.01224 -0.01337 D3 0.00892 0.00029 0.00499 -0.04164 0.00751 D4 -0.00893 -0.00138 -0.00463 0.02590 0.00228 D5 -0.00072 0.00570 -0.00083 0.00004 0.00033 D6 -0.02503 -0.01659 -0.05151 0.02345 0.05581 D7 0.02020 0.01193 0.07677 0.20818 -0.05681 D8 -0.00643 -0.00426 0.00426 -0.02197 -0.09346 D9 -0.00081 -0.00249 -0.00367 -0.00339 0.03468 D10 -0.00840 -0.00492 0.03606 0.20151 0.10869 D11 -0.00027 0.00068 0.00815 -0.00895 0.00017 D12 -0.00004 0.00089 0.00317 -0.00800 -0.01531 D13 -0.00088 -0.00041 -0.00465 0.01950 -0.03092 B11 B12 B13 B14 B15 B11 0.39679 B12 -0.00332 0.51638 B13 0.00083 0.00723 0.38692 B14 -0.00141 0.00025 0.00192 0.39084 B15 -0.00041 0.00841 0.00073 0.00816 0.37438 A1 -0.00159 0.02174 -0.00041 -0.00131 0.00374 A2 -0.00261 0.00700 0.00072 -0.00255 0.00544 A3 -0.00090 -0.08397 0.00484 0.00534 -0.00010 A4 0.00053 0.00397 -0.00118 -0.00001 -0.00217 A5 -0.00192 0.00459 0.00043 -0.00036 -0.00130 A6 -0.00017 -0.00009 -0.00007 -0.00052 0.00025 A7 -0.01308 0.00288 0.02287 0.00386 -0.00323 A8 0.04609 -0.15381 -0.02772 0.02628 -0.00636 A9 0.03998 -0.08351 -0.00950 0.03906 -0.02811 A10 -0.01353 0.00860 -0.00221 0.00050 0.00109 A11 -0.00238 0.02903 -0.02058 0.01965 -0.01982 A12 0.00348 -0.04060 0.00219 0.00103 -0.00415 A13 -0.00218 0.04476 -0.00145 0.00008 -0.01089 A14 0.00193 0.04436 0.00486 -0.01755 0.00000 D1 -0.00397 0.02501 0.00202 0.00112 -0.00517 D2 0.00129 0.03664 -0.00181 0.00060 0.00009 D3 0.00079 -0.00722 -0.00146 -0.00018 -0.00140 D4 0.00252 0.00287 -0.00113 0.00088 0.00045 D5 0.00259 -0.00157 -0.00070 0.00024 0.00083 D6 -0.01575 0.01870 -0.01973 0.00698 0.03819 D7 0.03755 -0.05292 0.01554 0.00878 -0.04339 D8 -0.01450 0.08520 -0.01296 -0.00306 0.01197 D9 0.00298 -0.00371 0.00159 0.00061 0.00331 D10 0.02582 0.02655 -0.00067 0.01455 -0.00070 D11 -0.00220 -0.00839 -0.00535 0.00020 -0.00038 D12 -0.00594 -0.00651 0.00232 0.00722 0.01302 D13 0.00217 0.00690 -0.00353 -0.01349 -0.00418 A1 A2 A3 A4 A5 A1 0.26049 A2 0.11666 0.28458 A3 -0.07241 -0.02354 0.79222 A4 -0.00010 0.00032 -0.03606 0.26655 A5 -0.00432 -0.00486 0.02250 0.09307 0.26435 A6 0.00484 0.02325 0.13754 -0.02188 0.00630 A7 0.00678 -0.00876 -0.00418 0.01165 0.01867 A8 -0.11375 -0.04158 0.76739 -0.03436 -0.04539 A9 -0.08157 -0.05916 0.50406 -0.03291 -0.04501 A10 -0.00402 -0.00347 0.01186 -0.00559 0.00084 A11 -0.01652 0.00676 0.13377 -0.01551 -0.01513 A12 -0.00020 0.00095 0.00527 -0.00143 0.00021 A13 -0.00128 -0.00266 -0.01757 0.00072 0.00061 A14 -0.00004 0.00052 0.00735 -0.00088 -0.00076 D1 -0.02791 -0.05845 -0.07423 -0.00470 -0.00041 D2 0.03921 -0.03076 -0.14053 0.00058 0.00112 D3 0.00380 0.00332 -0.01291 -0.01224 -0.05031 D4 -0.00594 -0.00208 0.00457 0.04861 0.01795 D5 0.00467 -0.01071 -0.02987 -0.00472 0.00401 D6 0.00333 0.00579 -0.01209 -0.00447 -0.00889 D7 -0.03980 -0.06764 0.22868 -0.02839 0.01512 D8 0.02459 -0.03982 -0.31290 0.01159 0.00615 D9 -0.00077 -0.00058 0.00598 -0.00087 -0.00110 D10 -0.03016 -0.04594 0.05505 -0.01797 -0.01860 D11 0.00047 0.00120 -0.00013 0.00114 0.00028 D12 -0.00469 0.00024 0.00630 -0.00335 -0.00248 D13 0.00680 -0.00279 -0.06528 0.00579 0.00488 A6 A7 A8 A9 A10 A6 0.29826 A7 0.00381 11.44095 A8 -0.01126 -11.31494 14.33802 A9 -0.01095 0.03955 2.61819 3.21047 A10 -0.00123 -0.03189 0.07446 0.08148 0.19665 A11 -0.00517 0.07726 0.41839 0.76050 0.01264 A12 0.00032 -0.00764 0.01483 0.00059 -0.00575 A13 0.00090 0.02013 -0.08016 -0.09318 -0.00155 A14 -0.00059 -0.00658 -0.03418 -0.03351 -0.00215 D1 -0.00074 -0.00523 -0.10113 -0.00855 0.00022 D2 0.00146 0.01696 -0.16017 -0.02173 -0.00286 D3 -0.00888 -0.00222 0.02822 -0.02884 -0.00796 D4 -0.00454 -0.01343 -0.00644 0.04043 -0.00615 D5 -0.02723 -0.00642 0.01020 0.00460 0.00068 D6 -0.00250 -0.30576 0.29527 -0.12629 0.07854 D7 -0.00068 0.44271 0.84692 1.34158 -0.04477 D8 0.00471 0.25620 -0.54815 -0.30035 0.04179 D9 -0.00026 -0.12715 0.17661 -0.00055 -0.00332 D10 -0.00298 0.08770 1.13533 1.32476 0.00624 D11 -0.00020 -0.02098 0.01163 -0.01420 -0.02673 D12 0.00052 0.01369 -0.03538 -0.11077 0.00185 D13 0.00146 0.00294 0.01634 -0.01562 0.00065 A11 A12 A13 A14 D1 A11 0.79360 A12 0.14376 0.29843 A13 -0.01214 0.00564 0.26237 A14 -0.01443 -0.02233 0.09015 0.26320 D1 0.00481 0.00040 -0.00166 0.00036 0.16052 D2 -0.06490 -0.00267 0.00318 -0.00219 0.10325 D3 -0.00684 -0.00123 0.00215 0.00269 -0.00040 D4 0.01015 0.00018 -0.00260 -0.00217 0.00190 D5 -0.00018 0.00032 -0.00014 -0.00067 0.01730 D6 0.04024 -0.01329 0.01098 0.00328 -0.01317 D7 0.00958 0.01365 -0.03155 -0.04134 0.00506 D8 -0.28769 -0.03146 0.03226 -0.04183 0.04245 D9 0.00448 0.01742 0.00033 0.00080 -0.00195 D10 0.18641 -0.02869 -0.01843 -0.05459 0.01025 D11 0.02860 0.02708 -0.00393 0.00451 -0.00082 D12 -0.08439 0.00545 -0.02203 -0.05110 0.00265 D13 -0.04551 0.00700 0.05552 0.01385 -0.00570 D2 D3 D4 D5 D6 D2 0.22997 D3 -0.00171 0.15185 D4 -0.00394 -0.03165 0.13667 D5 0.03659 -0.01996 -0.01533 0.09900 D6 -0.00059 -0.00278 -0.00177 0.00083 1.12139 D7 0.12598 -0.09984 -0.04866 -0.00271 -1.13669 D8 0.19741 -0.00481 0.00048 -0.00347 0.27667 D9 -0.00080 -0.00008 -0.00378 -0.00071 0.26593 D10 0.05149 -0.01285 0.01482 0.00005 -0.01172 D11 0.00058 -0.00004 -0.00026 -0.00171 0.00319 D12 -0.00322 0.00021 0.00187 0.00018 -0.00381 D13 0.02165 0.00126 -0.00457 -0.00109 0.00235 D7 D8 D9 D10 D11 D7 2.30611 D8 0.03721 0.97761 D9 -0.24549 -0.13638 0.27063 D10 0.76723 0.30729 0.02149 1.10645 D11 -0.00455 0.00117 0.00321 -0.06323 0.09906 D12 0.00374 0.03997 -0.00267 0.00000 -0.01597 D13 0.05891 0.15515 0.00190 0.16207 -0.01852 D12 D13 D12 0.14545 D13 -0.04600 0.17555 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.59442 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 91 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04929 -0.00001 -0.00003 0.00000 -0.00003 2.04926 B2 2.04804 -0.00005 -0.00023 0.00018 -0.00006 2.04798 B3 2.84824 0.00000 0.00001 -0.00002 0.00000 2.84824 B4 2.48752 -0.00006 -0.00003 -0.00012 -0.00015 2.48736 B5 2.02625 0.00002 0.00001 0.00004 0.00005 2.02630 B6 2.02931 0.00000 0.00001 -0.00003 -0.00001 2.02929 B7 2.03353 0.00001 0.00002 -0.00001 0.00001 2.03355 B8 6.59545 0.00001 0.00001 -0.00001 0.00000 6.59545 B9 5.64303 0.00001 -0.00001 0.00004 0.00003 5.64306 B10 2.48748 -0.00002 -0.00001 -0.00004 -0.00005 2.48743 B11 2.02627 -0.00001 -0.00005 0.00003 -0.00002 2.02625 B12 2.84820 0.00000 0.00001 0.00000 0.00001 2.84821 B13 2.03354 0.00001 0.00003 -0.00002 0.00001 2.03356 B14 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 B15 2.04810 -0.00003 -0.00014 0.00009 -0.00005 2.04804 A1 1.88277 0.00000 0.00001 0.00001 0.00002 1.88280 A2 1.92755 0.00000 0.00000 0.00002 0.00002 1.92757 A3 2.15672 0.00002 0.00001 0.00006 0.00007 2.15679 A4 2.12638 0.00001 0.00001 0.00003 0.00003 2.12642 A5 2.12897 0.00002 0.00002 0.00009 0.00010 2.12907 A6 2.03162 -0.00001 -0.00001 -0.00003 -0.00004 2.03158 A7 1.76694 0.00001 0.00000 -0.00001 -0.00001 1.76693 A8 1.47271 0.00000 0.00000 -0.00001 -0.00001 1.47270 A9 1.47268 0.00001 0.00000 -0.00002 -0.00002 1.47266 A10 1.33910 -0.00001 -0.00001 -0.00004 -0.00005 1.33905 A11 2.15677 0.00000 0.00000 0.00002 0.00002 2.15679 A12 2.09153 0.00001 0.00001 0.00002 0.00002 2.09155 A13 1.92979 0.00000 0.00000 0.00001 0.00002 1.92980 A14 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 D1 2.11080 0.00003 0.00003 0.00017 0.00020 2.11100 D2 0.60154 -0.00002 -0.00001 -0.00012 -0.00013 0.60141 D3 -0.07353 0.00002 0.00003 0.00010 0.00013 -0.07341 D4 3.06351 -0.00001 0.00000 -0.00006 -0.00005 3.06345 D5 3.05426 0.00000 0.00001 0.00002 0.00003 3.05430 D6 1.13970 -0.00009 -0.00001 -0.00011 -0.00012 1.13958 D7 1.15800 0.00006 0.00001 0.00003 0.00005 1.15804 D8 -0.95130 -0.00001 0.00000 0.00001 0.00000 -0.95130 D9 1.22339 -0.00003 -0.00001 0.00000 -0.00001 1.22338 D10 1.15802 0.00001 0.00001 0.00003 0.00004 1.15805 D11 -1.89337 0.00000 -0.00001 -0.00001 -0.00002 -1.89339 D12 -3.59913 0.00000 0.00001 -0.00003 -0.00002 -3.59916 D13 0.60152 -0.00002 -0.00001 -0.00009 -0.00010 0.60142 Item Value Threshold Pt 57 Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in energy=-3.076312D-08 Optimization completed. -- Optimized point # 57 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0844 -DE/DX = -0.0001 ! ! B2 1.0837 -DE/DX = 0.0001 ! ! B3 1.5072 -DE/DX = -0.0004 ! ! B4 1.3163 -DE/DX = -0.0015 ! ! B5 1.0723 -DE/DX = -0.0002 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.0761 -DE/DX = 0.0001 ! ! B8 3.4902 -DE/DX = 0.0009 ! ! B9 2.9862 -DE/DX = 0.0098 ! ! B10 1.3163 -DE/DX = -0.0014 ! ! B11 1.0722 -DE/DX = -0.0002 ! ! B12 1.5072 -DE/DX = -0.0004 ! ! B13 1.0761 -DE/DX = 0.0001 ! ! B14 1.0844 -DE/DX = -0.0001 ! ! B15 1.0838 -DE/DX = 0.0001 ! ! A1 107.8762 -DE/DX = -0.0005 ! ! A2 110.4416 -DE/DX = -0.0006 ! ! A3 123.5748 -DE/DX = -0.0074 ! ! A4 121.8347 -DE/DX = 0.0006 ! ! A5 121.9868 -DE/DX = -0.0007 ! ! A6 116.4009 -DE/DX = -0.0003 ! ! A7 101.2374 -DE/DX = -0.0025 ! ! A8 84.3795 -DE/DX = 0.0021 ! ! A9 84.377 -DE/DX = 0.0016 ! ! A10 76.7219 -DE/DX = 0.0013 ! ! A11 123.575 -DE/DX = -0.0071 ! ! A12 119.8369 -DE/DX = 0.0004 ! ! A13 110.5694 -DE/DX = 0.0003 ! ! A14 110.4408 -DE/DX = -0.0003 ! ! D1 120.9514 -DE/DX = 0.0001 ! ! D2 34.4583 -DE/DX = -0.0009 ! ! D3 -4.2058 -DE/DX = -0.001 ! ! D4 175.523 -DE/DX = 0.0015 ! ! D5 174.9983 -DE/DX = 0.0003 ! ! D6 65.2931 -DE/DX = -0.0016 ! ! D7 66.3509 -DE/DX = -0.0006 ! ! D8 -54.5053 -DE/DX = 0.0091 ! ! D9 70.0947 -DE/DX = 0.0002 ! ! D10 66.3516 -DE/DX = -0.0014 ! ! D11 -108.4833 -DE/DX = -0.0003 ! ! D12 -206.2165 -DE/DX = -0.0004 ! ! D13 34.4589 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.56978 NET REACTION COORDINATE UP TO THIS POINT = 5.69484 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084439( 1) 3 3 H 1 1.084280( 2) 2 107.864( 16) 4 4 C 1 1.507328( 3) 3 110.430( 17) 2 120.905( 30) 0 5 5 C 4 1.316103( 4) 1 123.618( 18) 3 34.149( 31) 0 6 6 H 5 1.072628( 5) 4 121.831( 19) 1 -4.036( 32) 0 7 7 H 5 1.073779( 6) 4 121.992( 20) 1 175.669( 33) 0 8 8 H 4 1.076163( 7) 1 116.373( 21) 5 175.151( 34) 0 9 9 H 5 3.510901( 8) 4 100.863( 22) 1 65.233( 35) 0 10 10 C 5 3.003506( 9) 4 84.138( 23) 1 66.332( 36) 0 11 11 C 10 1.316258( 10) 5 84.135( 24) 4 -54.422( 37) 0 12 12 H 10 1.072442( 11) 5 76.700( 25) 4 70.254( 38) 0 13 13 C 11 1.507336( 12) 10 123.612( 26) 5 66.332( 39) 0 14 14 H 11 1.076110( 13) 10 119.837( 27) 5 -108.661( 40) 0 15 15 H 13 1.084478( 14) 11 110.533( 28) 10 -206.563( 41) 0 16 16 H 13 1.084016( 15) 11 110.429( 29) 10 34.149( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084439 3 1 0 1.032002 0.000000 -0.332619 4 6 0 -0.723332 1.211965 -0.529120 5 6 0 -0.475835 1.753487 -1.702843 6 1 0 0.312162 1.395257 -2.336296 7 1 0 -1.052972 2.575146 -2.083356 8 1 0 -1.532233 1.586871 0.073585 9 1 0 -1.491317 -0.830978 -3.851276 10 6 0 -1.574082 -0.825942 -2.780547 11 6 0 -0.662335 -1.379690 -2.009434 12 1 0 -2.439380 -0.340174 -2.373828 13 6 0 -0.690940 -1.313581 -0.503820 14 1 0 0.201492 -1.845181 -2.451172 15 1 0 -0.174325 -2.165628 -0.075782 16 1 0 -1.713294 -1.329159 -0.143763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084439 0.000000 3 H 1.084280 1.753021 0.000000 4 C 1.507328 2.143745 2.142118 0.000000 5 C 2.490143 3.327172 2.688085 1.316103 0.000000 6 H 2.739064 3.707508 2.545513 2.090868 1.072628 7 H 3.475701 4.216047 3.747475 2.093460 1.073779 8 H 2.207105 2.426463 3.042772 1.076163 2.073507 9 H 4.212704 5.222626 4.408923 3.974938 3.510901 10 C 3.300206 4.254178 3.669633 3.153691 3.003506 11 C 2.525878 3.451707 2.754275 2.985252 3.153662 12 H 3.420724 4.245692 4.041379 2.959207 2.947736 13 C 1.567395 2.173812 2.173323 2.525881 3.300126 14 H 3.074661 3.993224 2.929626 3.727698 3.737537 15 H 2.173954 2.463015 2.492215 3.451820 4.254139 16 H 2.173179 2.492092 3.055975 2.754240 3.669434 6 7 8 9 10 6 H 0.000000 7 H 1.822006 0.000000 8 H 3.040729 2.420490 0.000000 9 H 3.240960 3.862560 4.610011 0.000000 10 C 2.947711 3.510703 3.737578 1.073934 0.000000 11 C 2.959192 3.974770 3.727757 2.093007 1.316258 12 H 3.253323 3.241233 3.244418 1.822790 1.072442 13 C 3.420817 4.212861 3.074702 3.475481 2.490225 14 H 3.244362 4.609584 4.599911 2.419607 2.073644 15 H 4.245762 5.222769 3.993428 4.215461 3.327136 16 H 4.041302 4.409268 2.929719 3.747414 2.687980 11 12 13 14 15 11 C 0.000000 12 H 2.090757 0.000000 13 C 1.507336 2.738886 0.000000 14 H 1.076110 3.040598 2.207083 0.000000 15 H 2.143563 3.707259 1.084478 2.426192 0.000000 16 H 2.141914 2.545286 1.084016 3.042503 1.752920 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8644 H2-C1-C4=110.5504 H3-C1-C4=110.4296 C1-C4-C5=123.6175 C4-C5-H6=121.8305 C4-C5-H7=121.9923 H6-C5-H7=116.1765 C1-C4-H8=116.3731 C5-C4-H8=119.8329 C4-C5-H9=100.8626 H6-C5-H9= 66.7499 H7-C5-H9=101.0098 C4-C5-C10= 84.1383 H6-C5-C10= 76.6972 H7-C5-C10=109.4799 H9-C5-C10= 16.76 C5-C10-C11= 84.1346 C5-C10-H12= 76.6999 C11-C10-H12=121.8211 C10-C11-C13=123.6124 C10-C11-H14=119.837 C13-C11-H14=116.3742 C11-C13-H15=110.5329 C11-C13-H16=110.4285 H15-C13-H16=107.8716 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753765 1.198843 0.214580 2 1 0 1.221551 2.104518 -0.155468 3 1 0 0.807330 1.215336 1.297411 4 6 0 1.456056 -0.019329 -0.328452 5 6 0 1.474495 -1.183683 0.284790 6 1 0 1.035835 -1.319530 1.254148 7 1 0 1.924652 -2.052487 -0.157407 8 1 0 1.892163 0.077035 -1.307559 9 1 0 -1.924983 -2.052005 0.158312 10 6 0 -1.474473 -1.183750 -0.284980 11 6 0 -1.456024 -0.019321 0.328452 12 1 0 -1.035922 -1.319288 -1.254225 13 6 0 -0.753728 1.198852 -0.214594 14 1 0 -1.892082 0.077014 1.307526 15 1 0 -1.221736 2.104381 0.155646 16 1 0 -0.807352 1.215351 -1.297157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6888664 3.2899297 2.1980497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3436186416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.683853089 A.U. after 12 cycles Convg = 0.9313D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893388 -0.000002253 -0.001816258 2 1 0.000256428 -0.000005382 -0.000122994 3 1 -0.000290619 -0.000010819 -0.000223121 4 6 0.000610114 0.001462776 0.001600539 5 6 0.001860893 0.005997856 0.003223858 6 1 -0.000027966 0.000698784 0.000340854 7 1 0.000178653 0.000728220 0.000577590 8 1 0.000098239 -0.000002528 0.000205679 9 1 -0.000228205 -0.000824240 -0.000152714 10 6 -0.001207156 -0.006622974 -0.002591927 11 6 -0.000334012 -0.002118477 -0.000246721 12 1 -0.000117517 -0.000574296 -0.000472001 13 6 -0.001419222 0.001145058 -0.000390277 14 1 0.000040439 -0.000194340 0.000109168 15 1 -0.000284778 0.000067590 0.000106613 16 1 -0.000028679 0.000255025 -0.000148287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006622974 RMS 0.001597550 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000123( 1) 3 H 1 -0.000208( 2) 2 -0.000525( 16) 4 C 1 -0.000332( 3) 3 -0.000571( 17) 2 0.000010( 30) 0 5 C 4 -0.001206( 4) 1 -0.007494( 18) 3 -0.000925( 31) 0 6 H 5 -0.000455( 5) 4 0.000521( 19) 1 -0.000992( 32) 0 7 H 5 0.000257( 6) 4 -0.000760( 20) 1 0.001429( 33) 0 8 H 4 0.000040( 7) 1 -0.000316( 21) 5 0.000295( 34) 0 9 H 5 0.000766( 8) 4 -0.002636( 22) 1 -0.000645( 35) 0 10 C 5 0.009436( 9) 4 0.002090( 23) 1 -0.001316( 36) 0 11 C 10 -0.001382( 10) 5 0.001190( 24) 4 0.009449( 37) 0 12 H 10 -0.000344( 11) 5 0.001304( 25) 4 0.000362( 38) 0 13 C 11 -0.000334( 12) 10 -0.007178( 26) 5 -0.001289( 39) 0 14 H 11 0.000072( 13) 10 0.000324( 27) 5 -0.000255( 40) 0 15 H 13 -0.000147( 14) 11 0.000364( 28) 10 -0.000402( 41) 0 16 H 13 -0.000026( 15) 11 -0.000278( 29) 10 -0.000503( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009449469 RMS 0.002740180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 58 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38326 B2 0.00774 0.36234 B3 0.00736 0.00992 0.50953 B4 0.00953 0.01802 0.05320 0.60975 B5 0.00178 -0.00066 -0.00463 -0.00704 0.40248 B6 0.00020 0.00089 0.00124 0.01398 0.00494 B7 0.00081 0.00076 0.00814 0.00735 0.00089 B8 -0.00010 -0.00363 0.00193 0.00144 -0.00684 B9 -0.00289 -0.00437 -0.03280 0.04834 0.01808 B10 0.00526 0.00930 -0.01460 0.00710 -0.00688 B11 -0.00095 -0.00189 -0.00531 0.00105 -0.00063 B12 -0.00166 0.00547 -0.03888 -0.02027 -0.00302 B13 0.00002 0.00086 0.00175 0.00109 0.00059 B14 0.00377 -0.00134 -0.00642 -0.00017 0.00010 B15 -0.00926 -0.00747 0.00859 0.01606 0.00051 A1 0.00463 0.02205 -0.02236 -0.02974 -0.00396 A2 -0.01274 0.01242 0.01537 -0.01393 0.00358 A3 0.01652 -0.01946 0.07360 0.17417 0.00406 A4 -0.00193 -0.00104 0.00022 0.02874 0.00287 A5 0.00094 -0.00256 0.01189 0.02912 -0.02020 A6 -0.00141 0.00311 0.04105 -0.03829 -0.00403 A7 0.01767 -0.00077 0.00174 -0.02801 -0.06153 A8 -0.00545 -0.01804 -0.06917 0.30750 0.11131 A9 -0.00261 -0.01294 -0.12456 0.12285 0.03453 A10 0.00229 0.00398 0.00761 -0.00451 -0.00078 A11 0.00048 -0.01167 -0.07514 0.00626 0.01271 A12 0.00093 -0.00178 -0.00093 0.00121 0.00099 A13 0.00362 0.00079 0.01529 -0.00617 -0.00149 A14 -0.00191 0.00096 0.00266 0.00037 -0.00148 D1 0.00568 -0.00373 0.01226 -0.01844 0.00258 D2 -0.00662 0.01085 0.00000 -0.04618 -0.00856 D3 -0.00136 0.00087 -0.00986 0.01535 0.01423 D4 0.00043 0.00096 0.00561 -0.00551 -0.00623 D5 -0.00050 0.00087 -0.00320 0.01095 0.00190 D6 -0.00733 0.10957 0.00495 0.02899 0.06319 D7 0.00720 -0.10277 0.02482 0.06481 -0.06155 D8 -0.00296 0.02626 0.06970 -0.08644 -0.01061 D9 -0.00107 0.00870 -0.00192 0.00352 0.00150 D10 0.00434 0.00049 -0.03289 0.00029 0.01597 D11 0.00110 -0.00095 0.00225 -0.00126 -0.00041 D12 0.00245 -0.00015 0.02706 0.02564 0.00326 D13 0.00316 0.00375 0.00680 -0.03663 -0.00629 B6 B7 B8 B9 B10 B6 0.39249 B7 0.00064 0.38800 B8 0.00142 -0.00275 0.15613 B9 -0.00532 0.00107 -0.07815 0.24371 B10 0.00810 0.00173 -0.00444 0.06412 0.60300 B11 0.00176 0.00098 0.00242 0.00672 0.00359 B12 -0.00053 0.00087 0.00148 -0.03264 0.04528 B13 -0.00047 -0.00121 -0.00328 0.00336 0.00857 B14 0.00046 0.00040 -0.00111 0.00748 0.00320 B15 0.00065 0.00126 0.00321 -0.01481 0.00940 A1 -0.00089 0.00186 -0.00281 -0.00659 -0.00987 A2 -0.00169 0.00825 -0.00279 -0.00597 -0.00341 A3 0.01117 -0.01992 0.00952 0.07972 0.01302 A4 -0.01998 0.00465 -0.00278 -0.00769 -0.01214 A5 0.00205 -0.00178 -0.00081 -0.00755 -0.01118 A6 0.00082 0.00122 0.00106 -0.00373 -0.00020 A7 0.01047 0.01052 1.08937 -0.44417 -0.01927 A8 -0.01981 -0.01489 -1.03987 0.92849 0.16557 A9 -0.00406 -0.00822 0.05397 0.51413 0.25728 A10 0.00067 0.00114 0.00219 0.03943 -0.02857 A11 0.00208 0.00172 0.00946 0.08631 0.21352 A12 -0.00011 0.00070 -0.00141 0.00314 0.04176 A13 0.00002 0.00077 -0.00142 -0.00690 -0.01121 A14 0.00084 -0.00052 -0.00170 -0.00645 -0.00232 D1 0.00101 0.00043 0.00121 -0.00597 0.02381 D2 -0.00038 -0.00249 -0.00027 0.01224 -0.01337 D3 0.00892 0.00029 0.00499 -0.04164 0.00751 D4 -0.00893 -0.00138 -0.00463 0.02590 0.00228 D5 -0.00072 0.00570 -0.00083 0.00004 0.00033 D6 -0.02503 -0.01659 -0.05151 0.02345 0.05581 D7 0.02020 0.01193 0.07677 0.20818 -0.05681 D8 -0.00643 -0.00426 0.00426 -0.02197 -0.09346 D9 -0.00081 -0.00249 -0.00367 -0.00339 0.03468 D10 -0.00840 -0.00492 0.03606 0.20151 0.10869 D11 -0.00027 0.00068 0.00815 -0.00895 0.00017 D12 -0.00004 0.00089 0.00317 -0.00800 -0.01531 D13 -0.00088 -0.00041 -0.00465 0.01950 -0.03092 B11 B12 B13 B14 B15 B11 0.39679 B12 -0.00332 0.51638 B13 0.00083 0.00723 0.38692 B14 -0.00141 0.00025 0.00192 0.39084 B15 -0.00041 0.00841 0.00073 0.00816 0.37438 A1 -0.00159 0.02174 -0.00041 -0.00131 0.00374 A2 -0.00261 0.00700 0.00072 -0.00255 0.00544 A3 -0.00090 -0.08397 0.00484 0.00534 -0.00010 A4 0.00053 0.00397 -0.00118 -0.00001 -0.00217 A5 -0.00192 0.00459 0.00043 -0.00036 -0.00130 A6 -0.00017 -0.00009 -0.00007 -0.00052 0.00025 A7 -0.01308 0.00288 0.02287 0.00386 -0.00323 A8 0.04609 -0.15381 -0.02772 0.02628 -0.00636 A9 0.03998 -0.08351 -0.00950 0.03906 -0.02811 A10 -0.01353 0.00860 -0.00221 0.00050 0.00109 A11 -0.00238 0.02903 -0.02058 0.01965 -0.01982 A12 0.00348 -0.04060 0.00219 0.00103 -0.00415 A13 -0.00218 0.04476 -0.00145 0.00008 -0.01089 A14 0.00193 0.04436 0.00486 -0.01755 0.00000 D1 -0.00397 0.02501 0.00202 0.00112 -0.00517 D2 0.00129 0.03664 -0.00181 0.00060 0.00009 D3 0.00079 -0.00722 -0.00146 -0.00018 -0.00140 D4 0.00252 0.00287 -0.00113 0.00088 0.00045 D5 0.00259 -0.00157 -0.00070 0.00024 0.00083 D6 -0.01575 0.01870 -0.01973 0.00698 0.03819 D7 0.03755 -0.05292 0.01554 0.00878 -0.04339 D8 -0.01450 0.08520 -0.01296 -0.00306 0.01197 D9 0.00298 -0.00371 0.00159 0.00061 0.00331 D10 0.02582 0.02655 -0.00067 0.01455 -0.00070 D11 -0.00220 -0.00839 -0.00535 0.00020 -0.00038 D12 -0.00594 -0.00651 0.00232 0.00722 0.01302 D13 0.00217 0.00690 -0.00353 -0.01349 -0.00418 A1 A2 A3 A4 A5 A1 0.26049 A2 0.11666 0.28458 A3 -0.07241 -0.02354 0.79222 A4 -0.00010 0.00032 -0.03606 0.26655 A5 -0.00432 -0.00486 0.02250 0.09307 0.26435 A6 0.00484 0.02325 0.13754 -0.02188 0.00630 A7 0.00678 -0.00876 -0.00418 0.01165 0.01867 A8 -0.11375 -0.04158 0.76739 -0.03436 -0.04539 A9 -0.08157 -0.05916 0.50406 -0.03291 -0.04501 A10 -0.00402 -0.00347 0.01186 -0.00559 0.00084 A11 -0.01652 0.00676 0.13377 -0.01551 -0.01513 A12 -0.00020 0.00095 0.00527 -0.00143 0.00021 A13 -0.00128 -0.00266 -0.01757 0.00072 0.00061 A14 -0.00004 0.00052 0.00735 -0.00088 -0.00076 D1 -0.02791 -0.05845 -0.07423 -0.00470 -0.00041 D2 0.03921 -0.03076 -0.14053 0.00058 0.00112 D3 0.00380 0.00332 -0.01291 -0.01224 -0.05031 D4 -0.00594 -0.00208 0.00457 0.04861 0.01795 D5 0.00467 -0.01071 -0.02987 -0.00472 0.00401 D6 0.00333 0.00579 -0.01209 -0.00447 -0.00889 D7 -0.03980 -0.06764 0.22868 -0.02839 0.01512 D8 0.02459 -0.03982 -0.31290 0.01159 0.00615 D9 -0.00077 -0.00058 0.00598 -0.00087 -0.00110 D10 -0.03016 -0.04594 0.05505 -0.01797 -0.01860 D11 0.00047 0.00120 -0.00013 0.00114 0.00028 D12 -0.00469 0.00024 0.00630 -0.00335 -0.00248 D13 0.00680 -0.00279 -0.06528 0.00579 0.00488 A6 A7 A8 A9 A10 A6 0.29826 A7 0.00381 11.44095 A8 -0.01126 -11.31494 14.33802 A9 -0.01095 0.03955 2.61819 3.21047 A10 -0.00123 -0.03189 0.07446 0.08148 0.19665 A11 -0.00517 0.07726 0.41839 0.76050 0.01264 A12 0.00032 -0.00764 0.01483 0.00059 -0.00575 A13 0.00090 0.02013 -0.08016 -0.09318 -0.00155 A14 -0.00059 -0.00658 -0.03418 -0.03351 -0.00215 D1 -0.00074 -0.00523 -0.10113 -0.00855 0.00022 D2 0.00146 0.01696 -0.16017 -0.02173 -0.00286 D3 -0.00888 -0.00222 0.02822 -0.02884 -0.00796 D4 -0.00454 -0.01343 -0.00644 0.04043 -0.00615 D5 -0.02723 -0.00642 0.01020 0.00460 0.00068 D6 -0.00250 -0.30576 0.29527 -0.12629 0.07854 D7 -0.00068 0.44271 0.84692 1.34158 -0.04477 D8 0.00471 0.25620 -0.54815 -0.30035 0.04179 D9 -0.00026 -0.12715 0.17661 -0.00055 -0.00332 D10 -0.00298 0.08770 1.13533 1.32476 0.00624 D11 -0.00020 -0.02098 0.01163 -0.01420 -0.02673 D12 0.00052 0.01369 -0.03538 -0.11077 0.00185 D13 0.00146 0.00294 0.01634 -0.01562 0.00065 A11 A12 A13 A14 D1 A11 0.79360 A12 0.14376 0.29843 A13 -0.01214 0.00564 0.26237 A14 -0.01443 -0.02233 0.09015 0.26320 D1 0.00481 0.00040 -0.00166 0.00036 0.16052 D2 -0.06490 -0.00267 0.00318 -0.00219 0.10325 D3 -0.00684 -0.00123 0.00215 0.00269 -0.00040 D4 0.01015 0.00018 -0.00260 -0.00217 0.00190 D5 -0.00018 0.00032 -0.00014 -0.00067 0.01730 D6 0.04024 -0.01329 0.01098 0.00328 -0.01317 D7 0.00958 0.01365 -0.03155 -0.04134 0.00506 D8 -0.28769 -0.03146 0.03226 -0.04183 0.04245 D9 0.00448 0.01742 0.00033 0.00080 -0.00195 D10 0.18641 -0.02869 -0.01843 -0.05459 0.01025 D11 0.02860 0.02708 -0.00393 0.00451 -0.00082 D12 -0.08439 0.00545 -0.02203 -0.05110 0.00265 D13 -0.04551 0.00700 0.05552 0.01385 -0.00570 D2 D3 D4 D5 D6 D2 0.22997 D3 -0.00171 0.15185 D4 -0.00394 -0.03165 0.13667 D5 0.03659 -0.01996 -0.01533 0.09900 D6 -0.00059 -0.00278 -0.00177 0.00083 1.12139 D7 0.12598 -0.09984 -0.04866 -0.00271 -1.13669 D8 0.19741 -0.00481 0.00048 -0.00347 0.27667 D9 -0.00080 -0.00008 -0.00378 -0.00071 0.26593 D10 0.05149 -0.01285 0.01482 0.00005 -0.01172 D11 0.00058 -0.00004 -0.00026 -0.00171 0.00319 D12 -0.00322 0.00021 0.00187 0.00018 -0.00381 D13 0.02165 0.00126 -0.00457 -0.00109 0.00235 D7 D8 D9 D10 D11 D7 2.30611 D8 0.03721 0.97761 D9 -0.24549 -0.13638 0.27063 D10 0.76723 0.30729 0.02149 1.10645 D11 -0.00455 0.00117 0.00321 -0.06323 0.09906 D12 0.00374 0.03997 -0.00267 0.00000 -0.01597 D13 0.05891 0.15515 0.00190 0.16207 -0.01852 D12 D13 D12 0.14545 D13 -0.04600 0.17555 ANGLE THETA= 144.59868 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 91 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04929 0.00002 0.00000 0.00005 0.00005 2.04935 B2 2.04899 -0.00035 0.00000 -0.00089 -0.00089 2.04810 B3 2.84844 0.00000 0.00000 0.00001 0.00001 2.84844 B4 2.48707 0.00011 0.00000 0.00033 0.00033 2.48741 B5 2.02697 -0.00025 0.00000 -0.00053 -0.00053 2.02644 B6 2.02915 0.00005 0.00000 0.00013 0.00013 2.02928 B7 2.03365 -0.00004 0.00000 -0.00007 -0.00007 2.03358 B8 6.63464 -0.00006 0.00000 -0.00032 -0.00032 6.63433 B9 5.67580 0.00001 0.00000 -0.00006 -0.00006 5.67574 B10 2.48737 0.00001 0.00000 0.00003 0.00003 2.48740 B11 2.02662 -0.00010 0.00000 -0.00022 -0.00022 2.02641 B12 2.84845 -0.00001 0.00000 -0.00004 -0.00004 2.84841 B13 2.03355 0.00001 0.00000 0.00003 0.00003 2.03358 B14 2.04937 -0.00001 0.00000 -0.00001 -0.00001 2.04935 B15 2.04849 -0.00014 0.00000 -0.00036 -0.00036 2.04814 A1 1.88259 0.00001 0.00000 0.00001 0.00001 1.88260 A2 1.92736 0.00000 0.00000 -0.00001 -0.00001 1.92735 A3 2.15753 -0.00005 0.00000 -0.00015 -0.00015 2.15738 A4 2.12634 -0.00002 0.00000 -0.00006 -0.00006 2.12629 A5 2.12917 -0.00005 0.00000 -0.00021 -0.00021 2.12895 A6 2.03109 0.00003 0.00000 0.00013 0.00013 2.03123 A7 1.76038 -0.00004 0.00000 0.00002 0.00002 1.76040 A8 1.46849 0.00001 0.00000 0.00001 0.00001 1.46850 A9 1.46843 -0.00001 0.00000 0.00002 0.00002 1.46845 A10 1.33867 0.00004 0.00000 0.00016 0.00016 1.33882 A11 2.15744 -0.00001 0.00000 -0.00001 -0.00001 2.15743 A12 2.09155 -0.00003 0.00000 -0.00008 -0.00008 2.09147 A13 1.92916 0.00000 0.00000 -0.00001 -0.00001 1.92915 A14 1.92734 0.00000 0.00000 -0.00001 -0.00001 1.92734 D1 2.11020 -0.00005 0.00000 -0.00031 -0.00031 2.10989 D2 0.59602 0.00002 0.00000 0.00014 0.00014 0.59616 D3 -0.07045 -0.00002 0.00000 -0.00016 -0.00016 -0.07060 D4 3.06600 0.00000 0.00000 0.00000 0.00000 3.06600 D5 3.05696 -0.00001 0.00000 -0.00007 -0.00007 3.05689 D6 1.13853 0.00014 0.00000 0.00024 0.00024 1.13877 D7 1.15771 -0.00005 0.00000 -0.00001 -0.00001 1.15769 D8 -0.94985 0.00005 0.00000 0.00002 0.00002 -0.94983 D9 1.22616 0.00007 0.00000 0.00015 0.00015 1.22632 D10 1.15772 0.00001 0.00000 0.00000 0.00000 1.15771 D11 -1.89650 0.00002 0.00000 0.00012 0.00012 -1.89638 D12 -3.60520 -0.00001 0.00000 -0.00001 -0.00001 -3.60521 D13 0.59601 0.00003 0.00000 0.00014 0.00014 0.59615 Item Value Threshold Pt 58 Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in energy=-2.916132D-07 Optimization completed. -- Optimized point # 58 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0845 -DE/DX = -0.0001 ! ! B2 1.0838 -DE/DX = -0.0002 ! ! B3 1.5073 -DE/DX = -0.0003 ! ! B4 1.3163 -DE/DX = -0.0012 ! ! B5 1.0723 -DE/DX = -0.0005 ! ! B6 1.0738 -DE/DX = 0.0003 ! ! B7 1.0761 -DE/DX = 0.0 ! ! B8 3.5107 -DE/DX = 0.0008 ! ! B9 3.0035 -DE/DX = 0.0094 ! ! B10 1.3163 -DE/DX = -0.0014 ! ! B11 1.0723 -DE/DX = -0.0003 ! ! B12 1.5073 -DE/DX = -0.0003 ! ! B13 1.0761 -DE/DX = 0.0001 ! ! B14 1.0845 -DE/DX = -0.0001 ! ! B15 1.0838 -DE/DX = 0.0 ! ! A1 107.8648 -DE/DX = -0.0005 ! ! A2 110.4289 -DE/DX = -0.0006 ! ! A3 123.6088 -DE/DX = -0.0075 ! ! A4 121.8274 -DE/DX = 0.0005 ! ! A5 121.98 -DE/DX = -0.0008 ! ! A6 116.3806 -DE/DX = -0.0003 ! ! A7 100.8635 -DE/DX = -0.0026 ! ! A8 84.1386 -DE/DX = 0.0021 ! ! A9 84.1359 -DE/DX = 0.0012 ! ! A10 76.7089 -DE/DX = 0.0013 ! ! A11 123.6116 -DE/DX = -0.0072 ! ! A12 119.8322 -DE/DX = 0.0003 ! ! A13 110.5324 -DE/DX = 0.0004 ! ! A14 110.4282 -DE/DX = -0.0003 ! ! D1 120.8879 -DE/DX = 0.0 ! ! D2 34.1572 -DE/DX = -0.0009 ! ! D3 -4.0452 -DE/DX = -0.001 ! ! D4 175.669 -DE/DX = 0.0014 ! ! D5 175.1468 -DE/DX = 0.0003 ! ! D6 65.2465 -DE/DX = -0.0006 ! ! D7 66.3309 -DE/DX = -0.0013 ! ! D8 -54.4212 -DE/DX = 0.0094 ! ! D9 70.2627 -DE/DX = 0.0004 ! ! D10 66.3321 -DE/DX = -0.0013 ! ! D11 -108.6544 -DE/DX = -0.0003 ! ! D12 -206.5636 -DE/DX = -0.0004 ! ! D13 34.1569 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 2.22259 NET REACTION COORDINATE UP TO THIS POINT = 5.79482 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084921( 1) 3 3 H 1 1.078625( 2) 2 107.864( 16) 4 4 C 1 1.507472( 3) 3 110.428( 17) 2 120.752( 30) 0 5 5 C 4 1.317246( 4) 1 123.592( 18) 3 33.891( 31) 0 6 6 H 5 1.068573( 5) 4 121.807( 19) 1 -3.912( 32) 0 7 7 H 5 1.074656( 6) 4 121.899( 20) 1 175.820( 33) 0 8 8 H 4 1.075520( 7) 1 116.409( 21) 5 175.284( 34) 0 9 9 H 5 3.530023( 8) 4 100.487( 22) 1 65.253( 35) 0 10 10 C 5 3.020468( 9) 4 83.900( 23) 1 66.316( 36) 0 11 11 C 10 1.316396( 10) 5 83.899( 24) 4 -54.342( 37) 0 12 12 H 10 1.070890( 11) 5 76.738( 25) 4 70.474( 38) 0 13 13 C 11 1.507317( 12) 10 123.645( 26) 5 66.320( 39) 0 14 14 H 11 1.076268( 13) 10 119.802( 27) 5 -108.799( 40) 0 15 15 H 13 1.084444( 14) 11 110.492( 28) 10 -206.905( 41) 0 16 16 H 13 1.081821( 15) 11 110.419( 29) 10 33.891( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084921 3 1 0 1.026623 0.000000 -0.330872 4 6 0 -0.722359 1.214035 -0.526108 5 6 0 -0.470348 1.761325 -1.697476 6 1 0 0.316188 1.406090 -2.327569 7 1 0 -1.046378 2.586534 -2.074445 8 1 0 -1.531929 1.587110 0.075684 9 1 0 -1.488327 -0.840772 -3.854760 10 6 0 -1.570310 -0.832894 -2.785289 11 6 0 -0.659530 -1.381601 -2.009210 12 1 0 -2.436735 -0.347470 -2.384694 13 6 0 -0.693115 -1.311777 -0.503886 14 1 0 0.206288 -1.847278 -2.447226 15 1 0 -0.180218 -2.164463 -0.072743 16 1 0 -1.714679 -1.325100 -0.148125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084921 0.000000 3 H 1.078625 1.748836 0.000000 4 C 1.507472 2.142685 2.137975 0.000000 5 C 2.490967 3.326444 2.685293 1.317246 0.000000 6 H 2.737634 3.704343 2.543346 2.088235 1.068573 7 H 3.476836 4.215052 3.745335 2.094299 1.074656 8 H 2.207137 2.425755 3.038157 1.075520 2.073981 9 H 4.216775 5.227090 4.410177 3.986083 3.530023 10 C 3.304152 4.258887 3.669052 3.164307 3.020468 11 C 2.526010 3.452166 2.751137 2.990128 3.164009 12 H 3.427124 4.254015 4.041506 2.971822 2.964113 13 C 1.566866 2.173816 2.169837 2.526079 3.304276 14 H 3.073094 3.991373 2.926490 3.731583 3.747263 15 H 2.173170 2.461212 2.491585 3.451623 4.258608 16 H 2.172086 2.493275 3.050250 2.752232 3.670813 6 7 8 9 10 6 H 0.000000 7 H 1.820468 0.000000 8 H 3.037092 2.420260 0.000000 9 H 3.261438 3.887322 4.620054 0.000000 10 C 2.963348 3.531614 3.747407 1.072637 0.000000 11 C 2.970622 3.987481 3.731100 2.094147 1.316396 12 H 3.264479 3.261553 3.258026 1.817668 1.070890 13 C 3.425101 4.217616 3.072956 3.475998 2.490703 14 H 3.257422 4.622426 4.602336 2.421967 2.073538 15 H 4.252000 5.227716 3.990420 4.215087 3.326160 16 H 4.041509 4.411147 2.926510 3.744990 2.686586 11 12 13 14 15 11 C 0.000000 12 H 2.090185 0.000000 13 C 1.507317 2.739989 0.000000 14 H 1.076268 3.039556 2.207319 0.000000 15 H 2.143016 3.706541 1.084444 2.426554 0.000000 16 H 2.140133 2.545459 1.081821 3.041159 1.750652 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8637 H2-C1-C4=110.4262 H3-C1-C4=110.4278 C1-C4-C5=123.5923 C4-C5-H6=121.8067 C4-C5-H7=121.8992 H6-C5-H7=116.2936 C1-C4-H8=116.4089 C5-C4-H8=119.8319 C4-C5-H9=100.4868 H6-C5-H9= 66.8498 H7-C5-H9=101.3666 C4-C5-C10= 83.9004 H6-C5-C10= 76.7125 H7-C5-C10=109.7542 H9-C5-C10= 16.6202 C5-C10-C11= 83.899 C5-C10-H12= 76.7379 C11-C10-H12=121.8826 C10-C11-C13=123.645 C10-C11-H14=119.802 C13-C11-H14=116.3853 C11-C13-H15=110.4925 C11-C13-H16=110.4193 H15-C13-H16=107.8297 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753141 1.197298 -0.215831 2 1 0 -1.221538 2.103934 0.152502 3 1 0 -0.806363 1.211499 -1.293048 4 6 0 -1.458275 -0.018238 0.329818 5 6 0 -1.483150 -1.183316 -0.284278 6 1 0 -1.048178 -1.319971 -1.250700 7 1 0 -1.937850 -2.049800 0.159951 8 1 0 -1.892357 0.079848 1.308947 9 1 0 1.936520 -2.049772 -0.157108 10 6 0 1.483507 -1.182970 0.283327 11 6 0 1.458214 -0.018297 -0.329696 12 1 0 1.048105 -1.321989 1.251781 13 6 0 0.753176 1.197287 0.215537 14 1 0 1.892479 0.079985 -1.309547 15 1 0 1.220766 2.104097 -0.151989 16 1 0 0.806431 1.211587 1.295952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6958743 3.2707575 2.1909156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2303152207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684165558 A.U. after 12 cycles Convg = 0.9342D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002891012 0.000297986 -0.000084961 2 1 0.000233273 -0.000147659 -0.000354027 3 1 0.003483663 -0.000107920 -0.001516772 4 6 0.001171096 0.001855822 -0.000137166 5 6 -0.001157934 0.006648354 0.006169571 6 1 0.002188924 -0.000297421 -0.001594844 7 1 0.000569531 0.000192688 0.000682964 8 1 -0.000232988 0.000113951 0.000458436 9 1 0.000396621 -0.001076413 -0.001091691 10 6 -0.000687766 -0.006670579 -0.002016772 11 6 -0.000329516 -0.001953568 -0.000765250 12 1 -0.001038930 -0.000027230 0.000412363 13 6 -0.000027614 0.000973905 -0.000821591 14 1 -0.000018364 -0.000162691 0.000202199 15 1 -0.000188503 -0.000006697 0.000088246 16 1 -0.001470482 0.000367471 0.000369295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006670579 RMS 0.001944792 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000354( 1) 3 H 1 0.003781( 2) 2 -0.000478( 16) 4 C 1 -0.000321( 3) 3 -0.000526( 17) 2 0.000288( 30) 0 5 C 4 -0.002627( 4) 1 -0.007136( 18) 3 -0.000961( 31) 0 6 H 5 0.002650( 5) 4 0.000752( 19) 1 -0.000875( 32) 0 7 H 5 -0.000397( 6) 4 -0.000499( 20) 1 0.001347( 33) 0 8 H 4 0.000471( 7) 1 -0.000377( 21) 5 0.000262( 34) 0 9 H 5 0.001346( 8) 4 0.002404( 22) 1 -0.004933( 35) 0 10 C 5 0.008705( 9) 4 -0.002838( 23) 1 0.002922( 36) 0 11 C 10 -0.001628( 10) 5 0.001636( 24) 4 0.008612( 37) 0 12 H 10 0.000982( 11) 5 0.000995( 25) 4 -0.000409( 38) 0 13 C 11 -0.000264( 12) 10 -0.006746( 26) 5 -0.001250( 39) 0 14 H 11 -0.000027( 13) 10 0.000440( 27) 5 -0.000251( 40) 0 15 H 13 -0.000049( 14) 11 0.000239( 28) 10 -0.000318( 41) 0 16 H 13 0.001505( 15) 11 -0.000233( 29) 10 -0.000752( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008705318 RMS 0.002850330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 59 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38326 B2 0.00774 0.36234 B3 0.00736 0.00992 0.50953 B4 0.00953 0.01802 0.05320 0.60975 B5 0.00178 -0.00066 -0.00463 -0.00704 0.40248 B6 0.00020 0.00089 0.00124 0.01398 0.00494 B7 0.00081 0.00076 0.00814 0.00735 0.00089 B8 -0.00010 -0.00363 0.00193 0.00144 -0.00684 B9 -0.00289 -0.00437 -0.03280 0.04834 0.01808 B10 0.00526 0.00930 -0.01460 0.00710 -0.00688 B11 -0.00095 -0.00189 -0.00531 0.00105 -0.00063 B12 -0.00166 0.00547 -0.03888 -0.02027 -0.00302 B13 0.00002 0.00086 0.00175 0.00109 0.00059 B14 0.00377 -0.00134 -0.00642 -0.00017 0.00010 B15 -0.00926 -0.00747 0.00859 0.01606 0.00051 A1 0.00463 0.02205 -0.02236 -0.02974 -0.00396 A2 -0.01274 0.01242 0.01537 -0.01393 0.00358 A3 0.01652 -0.01946 0.07360 0.17417 0.00406 A4 -0.00193 -0.00104 0.00022 0.02874 0.00287 A5 0.00094 -0.00256 0.01189 0.02912 -0.02020 A6 -0.00141 0.00311 0.04105 -0.03829 -0.00403 A7 0.01767 -0.00077 0.00174 -0.02801 -0.06153 A8 -0.00545 -0.01804 -0.06917 0.30750 0.11131 A9 -0.00261 -0.01294 -0.12456 0.12285 0.03453 A10 0.00229 0.00398 0.00761 -0.00451 -0.00078 A11 0.00048 -0.01167 -0.07514 0.00626 0.01271 A12 0.00093 -0.00178 -0.00093 0.00121 0.00099 A13 0.00362 0.00079 0.01529 -0.00617 -0.00149 A14 -0.00191 0.00096 0.00266 0.00037 -0.00148 D1 0.00568 -0.00373 0.01226 -0.01844 0.00258 D2 -0.00662 0.01085 0.00000 -0.04618 -0.00856 D3 -0.00136 0.00087 -0.00986 0.01535 0.01423 D4 0.00043 0.00096 0.00561 -0.00551 -0.00623 D5 -0.00050 0.00087 -0.00320 0.01095 0.00190 D6 -0.00733 0.10957 0.00495 0.02899 0.06319 D7 0.00720 -0.10277 0.02482 0.06481 -0.06155 D8 -0.00296 0.02626 0.06970 -0.08644 -0.01061 D9 -0.00107 0.00870 -0.00192 0.00352 0.00150 D10 0.00434 0.00049 -0.03289 0.00029 0.01597 D11 0.00110 -0.00095 0.00225 -0.00126 -0.00041 D12 0.00245 -0.00015 0.02706 0.02564 0.00326 D13 0.00316 0.00375 0.00680 -0.03663 -0.00629 B6 B7 B8 B9 B10 B6 0.39249 B7 0.00064 0.38800 B8 0.00142 -0.00275 0.15613 B9 -0.00532 0.00107 -0.07815 0.24371 B10 0.00810 0.00173 -0.00444 0.06412 0.60300 B11 0.00176 0.00098 0.00242 0.00672 0.00359 B12 -0.00053 0.00087 0.00148 -0.03264 0.04528 B13 -0.00047 -0.00121 -0.00328 0.00336 0.00857 B14 0.00046 0.00040 -0.00111 0.00748 0.00320 B15 0.00065 0.00126 0.00321 -0.01481 0.00940 A1 -0.00089 0.00186 -0.00281 -0.00659 -0.00987 A2 -0.00169 0.00825 -0.00279 -0.00597 -0.00341 A3 0.01117 -0.01992 0.00952 0.07972 0.01302 A4 -0.01998 0.00465 -0.00278 -0.00769 -0.01214 A5 0.00205 -0.00178 -0.00081 -0.00755 -0.01118 A6 0.00082 0.00122 0.00106 -0.00373 -0.00020 A7 0.01047 0.01052 1.08937 -0.44417 -0.01927 A8 -0.01981 -0.01489 -1.03987 0.92849 0.16557 A9 -0.00406 -0.00822 0.05397 0.51413 0.25728 A10 0.00067 0.00114 0.00219 0.03943 -0.02857 A11 0.00208 0.00172 0.00946 0.08631 0.21352 A12 -0.00011 0.00070 -0.00141 0.00314 0.04176 A13 0.00002 0.00077 -0.00142 -0.00690 -0.01121 A14 0.00084 -0.00052 -0.00170 -0.00645 -0.00232 D1 0.00101 0.00043 0.00121 -0.00597 0.02381 D2 -0.00038 -0.00249 -0.00027 0.01224 -0.01337 D3 0.00892 0.00029 0.00499 -0.04164 0.00751 D4 -0.00893 -0.00138 -0.00463 0.02590 0.00228 D5 -0.00072 0.00570 -0.00083 0.00004 0.00033 D6 -0.02503 -0.01659 -0.05151 0.02345 0.05581 D7 0.02020 0.01193 0.07677 0.20818 -0.05681 D8 -0.00643 -0.00426 0.00426 -0.02197 -0.09346 D9 -0.00081 -0.00249 -0.00367 -0.00339 0.03468 D10 -0.00840 -0.00492 0.03606 0.20151 0.10869 D11 -0.00027 0.00068 0.00815 -0.00895 0.00017 D12 -0.00004 0.00089 0.00317 -0.00800 -0.01531 D13 -0.00088 -0.00041 -0.00465 0.01950 -0.03092 B11 B12 B13 B14 B15 B11 0.39679 B12 -0.00332 0.51638 B13 0.00083 0.00723 0.38692 B14 -0.00141 0.00025 0.00192 0.39084 B15 -0.00041 0.00841 0.00073 0.00816 0.37438 A1 -0.00159 0.02174 -0.00041 -0.00131 0.00374 A2 -0.00261 0.00700 0.00072 -0.00255 0.00544 A3 -0.00090 -0.08397 0.00484 0.00534 -0.00010 A4 0.00053 0.00397 -0.00118 -0.00001 -0.00217 A5 -0.00192 0.00459 0.00043 -0.00036 -0.00130 A6 -0.00017 -0.00009 -0.00007 -0.00052 0.00025 A7 -0.01308 0.00288 0.02287 0.00386 -0.00323 A8 0.04609 -0.15381 -0.02772 0.02628 -0.00636 A9 0.03998 -0.08351 -0.00950 0.03906 -0.02811 A10 -0.01353 0.00860 -0.00221 0.00050 0.00109 A11 -0.00238 0.02903 -0.02058 0.01965 -0.01982 A12 0.00348 -0.04060 0.00219 0.00103 -0.00415 A13 -0.00218 0.04476 -0.00145 0.00008 -0.01089 A14 0.00193 0.04436 0.00486 -0.01755 0.00000 D1 -0.00397 0.02501 0.00202 0.00112 -0.00517 D2 0.00129 0.03664 -0.00181 0.00060 0.00009 D3 0.00079 -0.00722 -0.00146 -0.00018 -0.00140 D4 0.00252 0.00287 -0.00113 0.00088 0.00045 D5 0.00259 -0.00157 -0.00070 0.00024 0.00083 D6 -0.01575 0.01870 -0.01973 0.00698 0.03819 D7 0.03755 -0.05292 0.01554 0.00878 -0.04339 D8 -0.01450 0.08520 -0.01296 -0.00306 0.01197 D9 0.00298 -0.00371 0.00159 0.00061 0.00331 D10 0.02582 0.02655 -0.00067 0.01455 -0.00070 D11 -0.00220 -0.00839 -0.00535 0.00020 -0.00038 D12 -0.00594 -0.00651 0.00232 0.00722 0.01302 D13 0.00217 0.00690 -0.00353 -0.01349 -0.00418 A1 A2 A3 A4 A5 A1 0.26049 A2 0.11666 0.28458 A3 -0.07241 -0.02354 0.79222 A4 -0.00010 0.00032 -0.03606 0.26655 A5 -0.00432 -0.00486 0.02250 0.09307 0.26435 A6 0.00484 0.02325 0.13754 -0.02188 0.00630 A7 0.00678 -0.00876 -0.00418 0.01165 0.01867 A8 -0.11375 -0.04158 0.76739 -0.03436 -0.04539 A9 -0.08157 -0.05916 0.50406 -0.03291 -0.04501 A10 -0.00402 -0.00347 0.01186 -0.00559 0.00084 A11 -0.01652 0.00676 0.13377 -0.01551 -0.01513 A12 -0.00020 0.00095 0.00527 -0.00143 0.00021 A13 -0.00128 -0.00266 -0.01757 0.00072 0.00061 A14 -0.00004 0.00052 0.00735 -0.00088 -0.00076 D1 -0.02791 -0.05845 -0.07423 -0.00470 -0.00041 D2 0.03921 -0.03076 -0.14053 0.00058 0.00112 D3 0.00380 0.00332 -0.01291 -0.01224 -0.05031 D4 -0.00594 -0.00208 0.00457 0.04861 0.01795 D5 0.00467 -0.01071 -0.02987 -0.00472 0.00401 D6 0.00333 0.00579 -0.01209 -0.00447 -0.00889 D7 -0.03980 -0.06764 0.22868 -0.02839 0.01512 D8 0.02459 -0.03982 -0.31290 0.01159 0.00615 D9 -0.00077 -0.00058 0.00598 -0.00087 -0.00110 D10 -0.03016 -0.04594 0.05505 -0.01797 -0.01860 D11 0.00047 0.00120 -0.00013 0.00114 0.00028 D12 -0.00469 0.00024 0.00630 -0.00335 -0.00248 D13 0.00680 -0.00279 -0.06528 0.00579 0.00488 A6 A7 A8 A9 A10 A6 0.29826 A7 0.00381 11.44095 A8 -0.01126 -11.31494 14.33802 A9 -0.01095 0.03955 2.61819 3.21047 A10 -0.00123 -0.03189 0.07446 0.08148 0.19665 A11 -0.00517 0.07726 0.41839 0.76050 0.01264 A12 0.00032 -0.00764 0.01483 0.00059 -0.00575 A13 0.00090 0.02013 -0.08016 -0.09318 -0.00155 A14 -0.00059 -0.00658 -0.03418 -0.03351 -0.00215 D1 -0.00074 -0.00523 -0.10113 -0.00855 0.00022 D2 0.00146 0.01696 -0.16017 -0.02173 -0.00286 D3 -0.00888 -0.00222 0.02822 -0.02884 -0.00796 D4 -0.00454 -0.01343 -0.00644 0.04043 -0.00615 D5 -0.02723 -0.00642 0.01020 0.00460 0.00068 D6 -0.00250 -0.30576 0.29527 -0.12629 0.07854 D7 -0.00068 0.44271 0.84692 1.34158 -0.04477 D8 0.00471 0.25620 -0.54815 -0.30035 0.04179 D9 -0.00026 -0.12715 0.17661 -0.00055 -0.00332 D10 -0.00298 0.08770 1.13533 1.32476 0.00624 D11 -0.00020 -0.02098 0.01163 -0.01420 -0.02673 D12 0.00052 0.01369 -0.03538 -0.11077 0.00185 D13 0.00146 0.00294 0.01634 -0.01562 0.00065 A11 A12 A13 A14 D1 A11 0.79360 A12 0.14376 0.29843 A13 -0.01214 0.00564 0.26237 A14 -0.01443 -0.02233 0.09015 0.26320 D1 0.00481 0.00040 -0.00166 0.00036 0.16052 D2 -0.06490 -0.00267 0.00318 -0.00219 0.10325 D3 -0.00684 -0.00123 0.00215 0.00269 -0.00040 D4 0.01015 0.00018 -0.00260 -0.00217 0.00190 D5 -0.00018 0.00032 -0.00014 -0.00067 0.01730 D6 0.04024 -0.01329 0.01098 0.00328 -0.01317 D7 0.00958 0.01365 -0.03155 -0.04134 0.00506 D8 -0.28769 -0.03146 0.03226 -0.04183 0.04245 D9 0.00448 0.01742 0.00033 0.00080 -0.00195 D10 0.18641 -0.02869 -0.01843 -0.05459 0.01025 D11 0.02860 0.02708 -0.00393 0.00451 -0.00082 D12 -0.08439 0.00545 -0.02203 -0.05110 0.00265 D13 -0.04551 0.00700 0.05552 0.01385 -0.00570 D2 D3 D4 D5 D6 D2 0.22997 D3 -0.00171 0.15185 D4 -0.00394 -0.03165 0.13667 D5 0.03659 -0.01996 -0.01533 0.09900 D6 -0.00059 -0.00278 -0.00177 0.00083 1.12139 D7 0.12598 -0.09984 -0.04866 -0.00271 -1.13669 D8 0.19741 -0.00481 0.00048 -0.00347 0.27667 D9 -0.00080 -0.00008 -0.00378 -0.00071 0.26593 D10 0.05149 -0.01285 0.01482 0.00005 -0.01172 D11 0.00058 -0.00004 -0.00026 -0.00171 0.00319 D12 -0.00322 0.00021 0.00187 0.00018 -0.00381 D13 0.02165 0.00126 -0.00457 -0.00109 0.00235 D7 D8 D9 D10 D11 D7 2.30611 D8 0.03721 0.97761 D9 -0.24549 -0.13638 0.27063 D10 0.76723 0.30729 0.02149 1.10645 D11 -0.00455 0.00117 0.00321 -0.06323 0.09906 D12 0.00374 0.03997 -0.00267 0.00000 -0.01597 D13 0.05891 0.15515 0.00190 0.16207 -0.01852 D12 D13 D12 0.14545 D13 -0.04600 0.17555 ANGLE THETA= 99.44746 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 90 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05020 -0.00030 0.00000 -0.00075 -0.00075 2.04946 B2 2.03831 0.00406 0.00000 0.00999 0.00999 2.04829 B3 2.84871 -0.00002 0.00000 -0.00013 -0.00013 2.84858 B4 2.48924 -0.00064 0.00000 -0.00189 -0.00189 2.48734 B5 2.01931 0.00319 0.00000 0.00696 0.00696 2.02627 B6 2.03081 -0.00065 0.00000 -0.00158 -0.00158 2.02922 B7 2.03244 0.00048 0.00000 0.00104 0.00104 2.03347 B8 6.67078 0.00091 0.00000 0.00160 0.00160 6.67238 B9 5.70786 0.00057 0.00000 -0.00016 -0.00016 5.70770 B10 2.48763 -0.00017 0.00000 -0.00009 -0.00009 2.48754 B11 2.02369 0.00126 0.00000 0.00278 0.00278 2.02647 B12 2.84842 0.00001 0.00000 0.00013 0.00013 2.84855 B13 2.03385 -0.00010 0.00000 -0.00032 -0.00032 2.03354 B14 2.04930 0.00006 0.00000 0.00015 0.00015 2.04945 B15 2.04435 0.00156 0.00000 0.00383 0.00383 2.04817 A1 1.88258 -0.00006 0.00000 -0.00011 -0.00011 1.88247 A2 1.92733 -0.00009 0.00000 -0.00022 -0.00022 1.92711 A3 2.15709 0.00017 0.00000 0.00098 0.00098 2.15807 A4 2.12593 0.00012 0.00000 0.00019 0.00019 2.12612 A5 2.12754 0.00027 0.00000 0.00132 0.00132 2.12887 A6 2.03172 -0.00020 0.00000 -0.00092 -0.00092 2.03079 A7 1.75383 0.00058 0.00000 0.00028 0.00028 1.75410 A8 1.46434 -0.00031 0.00000 0.00007 0.00007 1.46441 A9 1.46431 0.00006 0.00000 0.00000 0.00000 1.46432 A10 1.33933 -0.00009 0.00000 -0.00045 -0.00045 1.33888 A11 2.15801 -0.00015 0.00000 0.00001 0.00001 2.15802 A12 2.09094 0.00014 0.00000 0.00042 0.00042 2.09136 A13 1.92846 -0.00002 0.00000 0.00010 0.00010 1.92855 A14 1.92718 -0.00002 0.00000 -0.00001 -0.00001 1.92717 D1 2.10752 0.00021 0.00000 0.00140 0.00140 2.10892 D2 0.59151 -0.00016 0.00000 -0.00057 -0.00057 0.59094 D3 -0.06828 -0.00003 0.00000 -0.00001 -0.00001 -0.06829 D4 3.06863 0.00006 0.00000 -0.00033 -0.00033 3.06830 D5 3.05928 0.00001 0.00000 -0.00025 -0.00025 3.05903 D6 1.13888 -0.00071 0.00000 -0.00160 -0.00160 1.13728 D7 1.15744 0.00019 0.00000 -0.00016 -0.00016 1.15728 D8 -0.94844 0.00005 0.00000 0.00019 0.00019 -0.94825 D9 1.23000 -0.00023 0.00000 -0.00058 -0.00058 1.22942 D10 1.15750 -0.00013 0.00000 -0.00014 -0.00014 1.15736 D11 -1.89891 -0.00006 0.00000 -0.00025 -0.00025 -1.89915 D12 -3.61118 -0.00005 0.00000 -0.00006 -0.00006 -3.61124 D13 0.59150 -0.00019 0.00000 -0.00063 -0.00063 0.59087 Item Value Threshold Pt 59 Converged? Maximum Force 0.004060 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.009989 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in energy=-3.296286D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084525( 1) 3 3 H 1 1.083911( 2) 2 107.858( 16) 4 4 C 1 1.507404( 3) 3 110.415( 17) 2 120.832( 30) 0 5 5 C 4 1.316245( 4) 1 123.648( 18) 3 33.859( 31) 0 6 6 H 5 1.072257( 5) 4 121.818( 19) 1 -3.913( 32) 0 7 7 H 5 1.073819( 6) 4 121.975( 20) 1 175.801( 33) 0 8 8 H 4 1.076068( 7) 1 116.356( 21) 5 175.270( 34) 0 9 9 H 5 3.530869( 8) 4 100.503( 22) 1 65.161( 35) 0 10 10 C 5 3.020382( 9) 4 83.904( 23) 1 66.307( 36) 0 11 11 C 10 1.316349( 10) 5 83.899( 24) 4 -54.331( 37) 0 12 12 H 10 1.072364( 11) 5 76.712( 25) 4 70.441( 38) 0 13 13 C 11 1.507385( 12) 10 123.645( 26) 5 66.312( 39) 0 14 14 H 11 1.076102( 13) 10 119.826( 27) 5 -108.814( 40) 0 15 15 H 13 1.084523( 14) 11 110.498( 28) 10 -206.909( 41) 0 16 16 H 13 1.083847( 15) 11 110.419( 29) 10 33.855( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084525 3 1 0 1.031690 0.000000 -0.332383 4 6 0 -0.722509 1.213069 -0.527932 5 6 0 -0.471044 1.759640 -1.698627 6 1 0 0.318531 1.403728 -2.330792 7 1 0 -1.046694 2.583363 -2.077036 8 1 0 -1.533062 1.585780 0.073745 9 1 0 -1.481423 -0.846473 -3.856021 10 6 0 -1.568170 -0.836055 -2.785547 11 6 0 -0.657185 -1.383524 -2.008914 12 1 0 -2.435981 -0.350558 -2.384099 13 6 0 -0.691264 -1.312862 -0.503571 14 1 0 0.209124 -1.848840 -2.445931 15 1 0 -0.177811 -2.164924 -0.071662 16 1 0 -1.714855 -1.326234 -0.147473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084525 0.000000 3 H 1.083911 1.752716 0.000000 4 C 1.507404 2.143262 2.141726 0.000000 5 C 2.490692 3.326281 2.687222 1.316245 0.000000 6 H 2.739435 3.706252 2.544147 2.090555 1.072257 7 H 3.476120 4.214831 3.746633 2.093448 1.073819 8 H 2.206902 2.426243 3.042629 1.076068 2.073501 9 H 4.216637 5.226866 4.410021 3.986709 3.530869 10 C 3.304152 4.258592 3.671005 3.163997 3.020382 11 C 2.526215 3.451868 2.752670 2.989962 3.163922 12 H 3.426488 4.253028 4.044400 2.970904 2.963744 13 C 1.566855 2.173362 2.172897 2.526242 3.304076 14 H 3.073193 3.990747 2.926074 3.731213 3.747294 15 H 2.173396 2.460748 2.493544 3.451915 4.258544 16 H 2.172872 2.493480 3.055585 2.752737 3.670934 6 7 8 9 10 6 H 0.000000 7 H 1.822024 0.000000 8 H 3.040285 2.420244 0.000000 9 H 3.260301 3.888129 4.621859 0.000000 10 C 2.963625 3.530771 3.747274 1.074034 0.000000 11 C 2.970590 3.986546 3.731138 2.092749 1.316349 12 H 3.266144 3.260720 3.256634 1.823093 1.072364 13 C 3.426118 4.216953 3.073116 3.475744 2.490728 14 H 3.256444 4.621427 4.602237 2.418893 2.073607 15 H 4.252682 5.227113 3.990693 4.214154 3.326284 16 H 4.044037 4.410737 2.926058 3.746731 2.687235 11 12 13 14 15 11 C 0.000000 12 H 2.090908 0.000000 13 C 1.507385 2.739790 0.000000 14 H 1.076102 3.040601 2.206973 0.000000 15 H 2.143206 3.706565 1.084523 2.426269 0.000000 16 H 2.141707 2.544497 1.083847 3.042650 1.752613 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8575 H2-C1-C4=110.5011 H3-C1-C4=110.415 C1-C4-C5=123.6485 C4-C5-H6=121.8178 C4-C5-H7=121.975 H6-C5-H7=116.2067 C1-C4-H8=116.3559 C5-C4-H8=119.8277 C4-C5-H9=100.5027 H6-C5-H9= 66.7648 H7-C5-H9=101.3891 C4-C5-C10= 83.9043 H6-C5-C10= 76.7065 H7-C5-C10=109.7367 H9-C5-C10= 16.6376 C5-C10-C11= 83.8993 C5-C10-H12= 76.7122 C11-C10-H12=121.8346 C10-C11-C13=123.6452 C10-C11-H14=119.8262 C13-C11-H14=116.3614 C11-C13-H15=110.4981 C11-C13-H16=110.4187 H15-C13-H16=107.8531 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753262 1.197295 -0.215434 2 1 0 -1.220936 2.104126 0.152170 3 1 0 -0.805972 1.211429 -1.297970 4 6 0 -1.458250 -0.018563 0.329495 5 6 0 -1.483279 -1.183036 -0.283593 6 1 0 -1.046793 -1.320901 -1.253237 7 1 0 -1.937245 -2.049384 0.159625 8 1 0 -1.892420 0.079978 1.309143 9 1 0 1.937647 -2.048636 -0.160950 10 6 0 1.483326 -1.183005 0.283824 11 6 0 1.458189 -0.018534 -0.329487 12 1 0 1.046902 -1.321081 1.253583 13 6 0 0.753198 1.197321 0.215393 14 1 0 1.892437 0.079895 -1.309148 15 1 0 1.220907 2.104110 -0.152264 16 1 0 0.805938 1.211593 1.297862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6954531 3.2704579 2.1910896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1954506741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684201190 A.U. after 9 cycles Convg = 0.5978D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672014 0.000077064 -0.001628250 2 1 0.000265902 -0.000026029 -0.000148355 3 1 -0.000036782 -0.000034921 -0.000304715 4 6 0.000645472 0.001437727 0.001286615 5 6 0.001483089 0.005808575 0.003510543 6 1 0.000189848 0.000578598 0.000119501 7 1 0.000191190 0.000657728 0.000544107 8 1 0.000035519 0.000017623 0.000244407 9 1 -0.000279367 -0.000753544 -0.000072073 10 6 -0.000860516 -0.006512064 -0.002564747 11 6 -0.000462942 -0.001932615 -0.000278211 12 1 -0.000179209 -0.000510369 -0.000416700 13 6 -0.001297788 0.001038128 -0.000399078 14 1 0.000059724 -0.000185899 0.000113147 15 1 -0.000276396 0.000064392 0.000098525 16 1 -0.000149759 0.000275606 -0.000104716 ------------------------------------------------------------------- Cartesian Forces: Max 0.006512064 RMS 0.001547528 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000148( 1) 3 H 1 0.000058( 2) 2 -0.000545( 16) 4 C 1 -0.000310( 3) 3 -0.000548( 17) 2 0.000051( 30) 0 5 C 4 -0.001403( 4) 1 -0.007368( 18) 3 -0.000944( 31) 0 6 H 5 -0.000123( 5) 4 0.000560( 19) 1 -0.000933( 32) 0 7 H 5 0.000210( 6) 4 -0.000683( 20) 1 0.001342( 33) 0 8 H 4 0.000116( 7) 1 -0.000318( 21) 5 0.000279( 34) 0 9 H 5 0.000680( 8) 4 -0.002892( 22) 1 -0.000159( 35) 0 10 C 5 0.009100( 9) 4 0.002402( 23) 1 -0.001651( 36) 0 11 C 10 -0.001501( 10) 5 0.001157( 24) 4 0.009505( 37) 0 12 H 10 -0.000242( 11) 5 0.001245( 25) 4 0.000342( 38) 0 13 C 11 -0.000301( 12) 10 -0.007004( 26) 5 -0.001172( 39) 0 14 H 11 0.000083( 13) 10 0.000338( 27) 5 -0.000226( 40) 0 15 H 13 -0.000142( 14) 11 0.000345( 28) 10 -0.000392( 41) 0 16 H 13 0.000104( 15) 11 -0.000272( 29) 10 -0.000546( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009505262 RMS 0.002711324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 59 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38312 B2 0.00871 0.36837 B3 0.00733 0.01037 0.50952 B4 0.01022 0.00013 0.05315 0.61936 B5 0.00313 -0.00628 -0.00424 -0.01800 0.39016 B6 0.00005 -0.00020 0.00117 0.01692 0.00577 B7 0.00119 -0.00321 0.00820 0.00670 -0.00331 B8 -0.00022 0.00215 0.00199 -0.00286 -0.00405 B9 -0.00296 -0.00552 -0.03285 0.05036 0.01826 B10 0.00546 0.00539 -0.01460 0.00858 -0.00967 B11 -0.00066 0.00043 -0.00517 -0.00492 -0.00220 B12 -0.00154 0.00370 -0.03886 -0.02002 -0.00455 B13 0.00009 -0.00083 0.00175 0.00197 -0.00047 B14 0.00375 -0.00049 -0.00642 -0.00078 0.00052 B15 -0.00882 -0.00645 0.00876 0.00961 -0.00261 A1 0.00467 0.02176 -0.02235 -0.02997 -0.00439 A2 -0.01275 0.01268 0.01537 -0.01408 0.00372 A3 0.01625 -0.01375 0.07360 0.17181 0.00801 A4 -0.00198 0.00093 0.00023 0.02743 0.00391 A5 0.00095 -0.00178 0.01191 0.02812 -0.02010 A6 -0.00143 0.00316 0.04105 -0.03804 -0.00383 A7 0.01775 0.02837 0.00225 -0.05828 -0.05296 A8 -0.00527 -0.05094 -0.06966 0.33840 0.09955 A9 -0.00305 -0.00332 -0.12455 0.11847 0.04093 A10 0.00239 0.00096 0.00759 -0.00270 -0.00251 A11 -0.00011 -0.00083 -0.07516 0.00258 0.02071 A12 0.00099 -0.00210 -0.00091 0.00084 0.00044 A13 0.00369 -0.00085 0.01529 -0.00532 -0.00252 A14 -0.00201 0.00282 0.00265 -0.00024 -0.00010 D1 0.00541 0.00191 0.01226 -0.02081 0.00646 D2 -0.00654 0.00957 0.00000 -0.04580 -0.00955 D3 -0.00138 0.00148 -0.00986 0.01495 0.01456 D4 0.00043 0.00095 0.00561 -0.00553 -0.00625 D5 -0.00045 -0.00006 -0.00319 0.01124 0.00120 D6 0.00390 -0.09610 0.00551 0.09825 -0.08899 D7 -0.00364 0.09546 0.02428 -0.00182 0.08521 D8 -0.00157 -0.00102 0.06974 -0.07611 -0.03006 D9 -0.00067 -0.00200 -0.00196 0.00935 -0.00500 D10 0.00463 -0.00461 -0.03287 0.00183 0.01208 D11 0.00118 -0.00242 0.00225 -0.00081 -0.00152 D12 0.00243 0.00059 0.02707 0.02514 0.00364 D13 0.00326 0.00093 0.00678 -0.03505 -0.00798 B6 B7 B8 B9 B10 B6 0.39268 B7 0.00127 0.38706 B8 0.00046 -0.00288 0.15787 B9 -0.00512 0.00143 -0.07884 0.24388 B10 0.00874 0.00141 -0.00520 0.06454 0.60318 B11 0.00135 -0.00029 0.00438 0.00631 0.00230 B12 -0.00024 0.00061 0.00127 -0.03247 0.04527 B13 -0.00019 -0.00128 -0.00368 0.00355 0.00870 B14 0.00032 0.00038 -0.00086 0.00738 0.00309 B15 0.00044 -0.00039 0.00520 -0.01511 0.00795 A1 -0.00084 0.00174 -0.00276 -0.00657 -0.00994 A2 -0.00173 0.00825 -0.00273 -0.00600 -0.00344 A3 0.01024 -0.01952 0.01069 0.07910 0.01271 A4 -0.02030 0.00465 -0.00223 -0.00792 -0.01236 A5 0.00191 -0.00192 -0.00045 -0.00765 -0.01138 A6 0.00082 0.00131 0.00099 -0.00372 -0.00014 A7 0.00558 0.00739 1.10070 -0.44793 -0.02509 A8 -0.01431 -0.01230 -1.05170 0.93262 0.17138 A9 -0.00564 -0.00765 0.05605 0.51307 0.25667 A10 0.00116 0.00109 0.00140 0.03978 -0.02827 A11 0.00031 0.00272 0.01144 0.08516 0.21312 A12 -0.00006 0.00053 -0.00133 0.00316 0.04166 A13 0.00029 0.00070 -0.00180 -0.00671 -0.01108 A14 0.00054 -0.00034 -0.00137 -0.00665 -0.00238 D1 0.00009 0.00082 0.00237 -0.00659 0.02350 D2 -0.00018 -0.00262 -0.00048 0.01237 -0.01334 D3 0.00882 0.00029 0.00516 -0.04171 0.00744 D4 -0.00893 -0.00139 -0.00462 0.02590 0.00227 D5 -0.00057 0.00561 -0.00099 0.00013 0.00036 D6 0.00853 -0.03576 -0.08879 0.04530 0.06325 D7 -0.01215 0.03045 0.11267 0.18713 -0.06394 D8 -0.00197 -0.00648 -0.00103 -0.01904 -0.09220 D9 0.00095 -0.00285 -0.00627 -0.00218 0.03559 D10 -0.00756 -0.00545 0.03519 0.20204 0.10883 D11 -0.00003 0.00053 0.00789 -0.00880 0.00021 D12 -0.00016 0.00088 0.00338 -0.00808 -0.01539 D13 -0.00042 -0.00049 -0.00534 0.01982 -0.03067 B11 B12 B13 B14 B15 B11 0.39766 B12 -0.00390 0.51632 B13 0.00026 0.00725 0.38700 B14 -0.00112 0.00022 0.00186 0.39087 B15 0.00006 0.00772 0.00012 0.00845 0.37428 A1 -0.00168 0.02170 -0.00044 -0.00130 0.00361 A2 -0.00253 0.00700 0.00071 -0.00254 0.00553 A3 0.00098 -0.08397 0.00463 0.00550 0.00201 A4 0.00120 0.00392 -0.00130 0.00007 -0.00148 A5 -0.00165 0.00451 0.00034 -0.00031 -0.00106 A6 -0.00016 -0.00005 -0.00004 -0.00053 0.00029 A7 -0.00306 0.00079 0.02004 0.00549 0.00612 A8 0.03483 -0.15183 -0.02485 0.02458 -0.01717 A9 0.04317 -0.08356 -0.00990 0.03936 -0.02459 A10 -0.01454 0.00867 -0.00204 0.00039 0.00002 A11 0.00119 0.02913 -0.02090 0.01992 -0.01574 A12 0.00339 -0.04065 0.00216 0.00105 -0.00430 A13 -0.00273 0.04478 -0.00137 0.00003 -0.01149 A14 0.00254 0.04438 0.00481 -0.01750 0.00070 D1 -0.00210 0.02500 0.00181 0.00128 -0.00308 D2 0.00087 0.03662 -0.00177 0.00057 -0.00040 D3 0.00099 -0.00724 -0.00149 -0.00016 -0.00118 D4 0.00252 0.00287 -0.00114 0.00088 0.00044 D5 0.00229 -0.00158 -0.00068 0.00022 0.00048 D6 -0.08344 0.01684 -0.01354 0.00175 -0.03914 D7 0.10279 -0.05112 0.00959 0.01381 0.03114 D8 -0.02350 0.08508 -0.01203 -0.00380 0.00181 D9 -0.00058 -0.00355 0.00212 0.00024 -0.00053 D10 0.02414 0.02649 -0.00053 0.01442 -0.00263 D11 -0.00268 -0.00841 -0.00531 0.00016 -0.00094 D12 -0.00570 -0.00653 0.00227 0.00725 0.01327 D13 0.00123 0.00694 -0.00338 -0.01359 -0.00519 A1 A2 A3 A4 A5 A1 0.26048 A2 0.11666 0.28458 A3 -0.07232 -0.02350 0.79274 A4 -0.00008 0.00034 -0.03572 0.26672 A5 -0.00432 -0.00485 0.02279 0.09318 0.26441 A6 0.00485 0.02325 0.13746 -0.02190 0.00630 A7 0.00678 -0.00830 0.00458 0.01531 0.02073 A8 -0.11384 -0.04206 0.75861 -0.03815 -0.04762 A9 -0.08143 -0.05908 0.50506 -0.03229 -0.04450 A10 -0.00405 -0.00349 0.01139 -0.00583 0.00067 A11 -0.01633 0.00682 0.13448 -0.01494 -0.01459 A12 -0.00022 0.00095 0.00541 -0.00139 0.00021 A13 -0.00130 -0.00268 -0.01778 0.00060 0.00052 A14 0.00000 0.00053 0.00747 -0.00078 -0.00067 D1 -0.02782 -0.05841 -0.07370 -0.00436 -0.00012 D2 0.03919 -0.03076 -0.14060 0.00052 0.00105 D3 0.00380 0.00332 -0.01280 -0.01219 -0.05027 D4 -0.00594 -0.00208 0.00458 0.04862 0.01795 D5 0.00465 -0.01072 -0.02993 -0.00476 0.00396 D6 -0.00032 0.00455 -0.02547 -0.01523 -0.01912 D7 -0.03628 -0.06645 0.24154 -0.01803 0.02499 D8 0.02413 -0.04000 -0.31506 0.01004 0.00476 D9 -0.00091 -0.00068 0.00454 -0.00166 -0.00170 D10 -0.03026 -0.04597 0.05478 -0.01821 -0.01884 D11 0.00045 0.00119 -0.00021 0.00107 0.00021 D12 -0.00468 0.00025 0.00644 -0.00328 -0.00243 D13 0.00676 -0.00282 -0.06567 0.00558 0.00473 A6 A7 A8 A9 A10 A6 0.29826 A7 0.00353 11.50915 A8 -0.01092 -11.38771 14.41515 A9 -0.01110 0.05479 2.60280 3.21238 A10 -0.00119 -0.03725 0.07997 0.08064 0.19699 A11 -0.00534 0.09283 0.40295 0.76196 0.01189 A12 0.00033 -0.00748 0.01454 0.00081 -0.00580 A13 0.00093 0.01739 -0.07736 -0.09357 -0.00139 A14 -0.00062 -0.00394 -0.03679 -0.03328 -0.00227 D1 -0.00083 0.00347 -0.10987 -0.00754 -0.00025 D2 0.00148 0.01519 -0.15843 -0.02187 -0.00278 D3 -0.00889 -0.00109 0.02705 -0.02865 -0.00804 D4 -0.00454 -0.01341 -0.00646 0.04044 -0.00616 D5 -0.02721 -0.00772 0.01149 0.00449 0.00074 D6 0.00078 -0.60047 0.58726 -0.15366 0.09262 D7 -0.00385 0.72660 0.56568 1.36789 -0.05832 D8 0.00514 0.21563 -0.50766 -0.30462 0.04384 D9 -0.00011 -0.14535 0.19521 -0.00321 -0.00222 D10 -0.00289 0.08062 1.14230 1.32418 0.00656 D11 -0.00018 -0.02303 0.01366 -0.01437 -0.02663 D12 0.00051 0.01508 -0.03681 -0.11053 0.00176 D13 0.00150 -0.00191 0.02131 -0.01634 0.00095 A11 A12 A13 A14 D1 A11 0.79442 A12 0.14405 0.29841 A13 -0.01246 0.00561 0.26244 A14 -0.01431 -0.02228 0.09010 0.26322 D1 0.00554 0.00054 -0.00187 0.00047 0.16106 D2 -0.06496 -0.00270 0.00322 -0.00220 0.10319 D3 -0.00667 -0.00122 0.00212 0.00272 -0.00029 D4 0.01017 0.00018 -0.00260 -0.00217 0.00191 D5 -0.00024 0.00029 -0.00011 -0.00068 0.01725 D6 0.02493 -0.01883 0.01698 0.00093 -0.02682 D7 0.02425 0.01900 -0.03732 -0.03909 0.01817 D8 -0.29047 -0.03216 0.03316 -0.04227 0.04026 D9 0.00222 0.01720 0.00085 0.00043 -0.00340 D10 0.18614 -0.02883 -0.01830 -0.05462 0.00997 D11 0.02852 0.02704 -0.00389 0.00450 -0.00091 D12 -0.08417 0.00546 -0.02207 -0.05107 0.00278 D13 -0.04613 0.00694 0.05566 0.01374 -0.00610 D2 D3 D4 D5 D6 D2 0.22997 D3 -0.00173 0.15187 D4 -0.00394 -0.03164 0.13667 D5 0.03659 -0.01997 -0.01533 0.09900 D6 0.00048 -0.00606 -0.00204 0.00185 1.40530 D7 0.12496 -0.09669 -0.04840 -0.00369 -1.40877 D8 0.19764 -0.00528 0.00045 -0.00327 0.32863 D9 -0.00057 -0.00032 -0.00379 -0.00053 0.30838 D10 0.05150 -0.01292 0.01481 0.00006 -0.00692 D11 0.00058 -0.00006 -0.00027 -0.00170 0.00472 D12 -0.00324 0.00023 0.00187 0.00016 -0.00798 D13 0.02171 0.00120 -0.00458 -0.00104 0.01400 D7 D8 D9 D10 D11 D7 2.56685 D8 -0.01267 0.98637 D9 -0.28634 -0.13006 0.27416 D10 0.76265 0.30828 0.02243 1.10651 D11 -0.00601 0.00148 0.00349 -0.06321 0.09906 D12 0.00776 0.03937 -0.00298 -0.00010 -0.01599 D13 0.04770 0.15687 0.00286 0.16233 -0.01844 D12 D13 D12 0.14547 D13 -0.04608 0.17581 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 141.83703 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 90 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04946 0.00000 0.00010 -0.00009 0.00001 2.04946 B2 2.04829 -0.00039 -0.00137 0.00070 -0.00067 2.04763 B3 2.84858 0.00001 0.00002 0.00006 0.00008 2.84866 B4 2.48734 0.00016 0.00026 0.00011 0.00037 2.48771 B5 2.02627 -0.00011 -0.00095 0.00091 -0.00004 2.02623 B6 2.02922 0.00007 0.00022 -0.00008 0.00014 2.02936 B7 2.03347 0.00003 -0.00014 0.00027 0.00012 2.03360 B8 6.67238 -0.00010 -0.00011 0.00016 0.00005 6.67242 B9 5.70770 0.00020 0.00011 0.00017 0.00028 5.70798 B10 2.48754 -0.00005 0.00001 -0.00015 -0.00014 2.48740 B11 2.02647 -0.00008 -0.00038 0.00033 -0.00005 2.02643 B12 2.84855 -0.00001 -0.00002 0.00003 0.00002 2.84856 B13 2.03354 0.00004 0.00004 0.00006 0.00011 2.03364 B14 2.04945 -0.00002 -0.00002 -0.00002 -0.00004 2.04941 B15 2.04817 -0.00013 -0.00052 0.00032 -0.00020 2.04797 A1 1.88247 0.00000 0.00001 -0.00008 -0.00006 1.88241 A2 1.92711 0.00001 0.00003 -0.00004 -0.00001 1.92710 A3 2.15807 -0.00011 -0.00013 -0.00015 -0.00028 2.15779 A4 2.12612 -0.00001 -0.00003 0.00004 0.00001 2.12614 A5 2.12887 -0.00006 -0.00018 -0.00001 -0.00019 2.12867 A6 2.03079 0.00003 0.00013 0.00006 0.00018 2.03098 A7 1.75410 -0.00016 -0.00006 -0.00002 -0.00007 1.75403 A8 1.46441 0.00010 -0.00002 -0.00003 -0.00005 1.46435 A9 1.46432 -0.00001 -0.00001 0.00001 0.00000 1.46431 A10 1.33888 0.00005 0.00006 -0.00008 -0.00002 1.33886 A11 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A12 2.09136 -0.00004 -0.00006 0.00003 -0.00003 2.09134 A13 1.92855 0.00000 -0.00002 -0.00002 -0.00003 1.92852 A14 1.92717 -0.00001 0.00000 -0.00003 -0.00003 1.92714 D1 2.10892 -0.00010 -0.00019 -0.00021 -0.00041 2.10851 D2 0.59094 0.00003 0.00006 0.00000 0.00006 0.59101 D3 -0.06829 -0.00002 0.00001 0.00008 0.00009 -0.06821 D4 3.06830 0.00002 0.00005 0.00005 0.00011 3.06841 D5 3.05903 0.00000 0.00004 0.00016 0.00020 3.05923 D6 1.13728 0.00059 0.00021 0.00087 0.00109 1.13836 D7 1.15728 -0.00031 0.00002 0.00002 0.00004 1.15733 D8 -0.94825 0.00012 -0.00002 -0.00006 -0.00008 -0.94833 D9 1.22942 0.00012 0.00009 -0.00027 -0.00019 1.22924 D10 1.15736 -0.00002 0.00002 -0.00002 0.00000 1.15735 D11 -1.89915 0.00001 0.00003 0.00005 0.00008 -1.89908 D12 -3.61124 -0.00001 -0.00001 -0.00001 -0.00002 -3.61126 D13 0.59087 0.00003 0.00007 0.00004 0.00011 0.59098 Item Value Threshold Pt 59 Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in energy=-1.017200D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084530( 1) 3 3 H 1 1.083557( 2) 2 107.854( 16) 4 4 C 1 1.507447( 3) 3 110.414( 17) 2 120.809( 30) 0 5 5 C 4 1.316439( 4) 1 123.632( 18) 3 33.862( 31) 0 6 6 H 5 1.072236( 5) 4 121.819( 19) 1 -3.908( 32) 0 7 7 H 5 1.073892( 6) 4 121.964( 20) 1 175.807( 33) 0 8 8 H 4 1.076135( 7) 1 116.366( 21) 5 175.281( 34) 0 9 9 H 5 3.530893( 8) 4 100.499( 22) 1 65.223( 35) 0 10 10 C 5 3.020531( 9) 4 83.901( 23) 1 66.310( 36) 0 11 11 C 10 1.316275( 10) 5 83.899( 24) 4 -54.335( 37) 0 12 12 H 10 1.072339( 11) 5 76.711( 25) 4 70.430( 38) 0 13 13 C 11 1.507394( 12) 10 123.645( 26) 5 66.311( 39) 0 14 14 H 11 1.076158( 13) 10 119.825( 27) 5 -108.809( 40) 0 15 15 H 13 1.084501( 14) 11 110.496( 28) 10 -206.910( 41) 0 16 16 H 13 1.083741( 15) 11 110.417( 29) 10 33.861( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084530 3 1 0 1.031374 0.000000 -0.332210 4 6 0 -0.722334 1.213402 -0.527529 5 6 0 -0.470468 1.760170 -1.698263 6 1 0 0.319057 1.404110 -2.330372 7 1 0 -1.045917 2.584227 -2.076458 8 1 0 -1.532799 1.586305 0.074266 9 1 0 -1.484730 -0.844056 -3.856153 10 6 0 -1.568301 -0.835179 -2.785706 11 6 0 -0.657581 -1.382986 -2.009126 12 1 0 -2.435954 -0.349537 -2.384158 13 6 0 -0.691751 -1.312532 -0.503768 14 1 0 0.208702 -1.848437 -2.446189 15 1 0 -0.178592 -2.164807 -0.071984 16 1 0 -1.715281 -1.325781 -0.147811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084530 0.000000 3 H 1.083557 1.752393 0.000000 4 C 1.507447 2.143092 2.141491 0.000000 5 C 2.490710 3.326180 2.686973 1.316439 0.000000 6 H 2.739335 3.706060 2.543929 2.090720 1.072236 7 H 3.476183 4.214738 3.746434 2.093573 1.073892 8 H 2.207113 2.426204 3.042460 1.076135 2.073797 9 H 4.217436 5.227543 4.411506 3.986743 3.530893 10 C 3.304127 4.258617 3.670896 3.164128 3.020531 11 C 2.526193 3.451923 2.752684 2.990076 3.164029 12 H 3.426406 4.252980 4.044134 2.970916 2.963857 13 C 1.566858 2.173465 2.172863 2.526231 3.304131 14 H 3.073128 3.990771 2.926160 3.731346 3.747360 15 H 2.173354 2.460856 2.493617 3.451880 4.258570 16 H 2.172955 2.493702 3.055456 2.752740 3.671042 6 7 8 9 10 6 H 0.000000 7 H 1.822169 0.000000 8 H 3.040534 2.420437 0.000000 9 H 3.261273 3.887543 4.621380 0.000000 10 C 2.963759 3.531042 3.747570 1.073741 0.000000 11 C 2.970678 3.986743 3.731383 2.094309 1.316275 12 H 3.266229 3.260959 3.256842 1.821029 1.072339 13 C 3.426130 4.217051 3.073229 3.476604 2.490672 14 H 3.256479 4.621610 4.602496 2.421672 2.073573 15 H 4.252663 5.227188 3.990753 4.215485 3.326182 16 H 4.044058 4.410883 2.926236 3.746600 2.687152 11 12 13 14 15 11 C 0.000000 12 H 2.090759 0.000000 13 C 1.507394 2.739611 0.000000 14 H 1.076158 3.040519 2.207037 0.000000 15 H 2.143174 3.706350 1.084501 2.426301 0.000000 16 H 2.141610 2.544340 1.083741 3.042602 1.752463 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.854 H2-C1-C4=110.4842 H3-C1-C4=110.4145 C1-C4-C5=123.6322 C4-C5-H6=121.8186 C4-C5-H7=121.9639 H6-C5-H7=116.2169 C1-C4-H8=116.3664 C5-C4-H8=119.8342 C4-C5-H9=100.4985 H6-C5-H9= 66.8156 H7-C5-H9=101.3506 C4-C5-C10= 83.9013 H6-C5-C10= 76.7064 H7-C5-C10=109.7424 H9-C5-C10= 16.6325 C5-C10-C11= 83.8991 C5-C10-H12= 76.711 C11-C10-H12=121.8286 C10-C11-C13=123.6454 C10-C11-H14=119.8248 C13-C11-H14=116.3624 C11-C13-H15=110.4962 C11-C13-H16=110.4167 H15-C13-H16=107.849 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753313 1.197253 0.215423 2 1 0 1.221211 2.103938 -0.152271 3 1 0 0.806307 1.211391 1.297590 4 6 0 1.458250 -0.018602 -0.329699 5 6 0 1.483263 -1.183113 0.283733 6 1 0 1.046849 -1.320754 1.253417 7 1 0 1.937247 -2.049525 -0.159518 8 1 0 1.892452 0.079852 -1.309414 9 1 0 -1.937279 -2.049934 0.158349 10 6 0 -1.483537 -1.182846 -0.283460 11 6 0 -1.458221 -0.018362 0.329661 12 1 0 -1.047195 -1.320983 -1.253220 13 6 0 -0.753140 1.197352 -0.215440 14 1 0 -1.892339 0.080205 1.309427 15 1 0 -1.220745 2.104203 0.152132 16 1 0 -0.806079 1.211514 -1.297794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6953404 3.2702761 2.1909964 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1927043964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684202929 A.U. after 12 cycles Convg = 0.9149D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383116 0.000136974 -0.001503788 2 1 0.000263662 -0.000060862 -0.000141890 3 1 0.000185233 -0.000058140 -0.000399909 4 6 0.000722421 0.001534765 0.001055801 5 6 0.001351929 0.005773284 0.003747347 6 1 0.000193357 0.000575265 0.000111724 7 1 0.000232045 0.000616665 0.000546152 8 1 0.000074725 -0.000007027 0.000204750 9 1 0.000121666 -0.000948443 -0.000253874 10 6 -0.001359715 -0.006272684 -0.002383516 11 6 -0.000307355 -0.001996807 -0.000487272 12 1 -0.000197347 -0.000505247 -0.000215135 13 6 -0.001221283 0.001049537 -0.000435097 14 1 0.000032884 -0.000184915 0.000135920 15 1 -0.000263611 0.000047628 0.000093110 16 1 -0.000211729 0.000300008 -0.000074324 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272684 RMS 0.001531909 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000142( 1) 3 H 1 0.000299( 2) 2 -0.000540( 16) 4 C 1 -0.000332( 3) 3 -0.000547( 17) 2 0.000119( 30) 0 5 C 4 -0.001652( 4) 1 -0.007214( 18) 3 -0.000966( 31) 0 6 H 5 -0.000115( 5) 4 0.000565( 19) 1 -0.000927( 32) 0 7 H 5 0.000157( 6) 4 -0.000641( 20) 1 0.001343( 33) 0 8 H 4 0.000056( 7) 1 -0.000313( 21) 5 0.000263( 34) 0 9 H 5 0.000820( 8) 4 -0.001997( 22) 1 -0.003058( 35) 0 10 C 5 0.008992( 9) 4 0.001429( 23) 1 0.001114( 36) 0 11 C 10 -0.001490( 10) 5 0.001303( 24) 4 0.008858( 37) 0 12 H 10 -0.000150( 11) 5 0.001143( 25) 4 0.000001( 38) 0 13 C 11 -0.000312( 12) 10 -0.006936( 26) 5 -0.001280( 39) 0 14 H 11 0.000051( 13) 10 0.000362( 27) 5 -0.000246( 40) 0 15 H 13 -0.000125( 14) 11 0.000317( 28) 10 -0.000388( 41) 0 16 H 13 0.000172( 15) 11 -0.000252( 29) 10 -0.000594( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008992220 RMS 0.002640116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 59 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38313 B2 0.00876 0.32792 B3 0.00733 0.01414 0.50917 B4 0.01008 0.03083 0.05027 0.59699 B5 0.00302 -0.02333 -0.00267 -0.00376 0.38480 B6 0.00002 0.00653 0.00054 0.01201 0.00887 B7 0.00110 -0.00351 0.00822 0.00779 -0.00222 B8 -0.00012 -0.01111 0.00323 0.00636 -0.01083 B9 -0.00305 0.00349 -0.03370 0.04427 0.02312 B10 0.00545 0.00249 -0.01433 0.01088 -0.01076 B11 -0.00060 -0.01034 -0.00416 0.00287 -0.00729 B12 -0.00155 0.00441 -0.03893 -0.02047 -0.00412 B13 0.00006 0.00106 0.00157 0.00082 0.00072 B14 0.00376 -0.00235 -0.00624 0.00055 -0.00038 B15 -0.00882 -0.02050 0.01007 0.02049 -0.00823 A1 0.00467 0.02121 -0.02230 -0.02956 -0.00465 A2 -0.01273 0.01554 0.01511 -0.01651 0.00457 A3 0.01639 -0.02485 0.07465 0.17900 0.00160 A4 -0.00199 -0.00079 0.00039 0.02881 0.00330 A5 0.00096 -0.00908 0.01259 0.03367 -0.02315 A6 -0.00143 0.00264 0.04109 -0.03767 -0.00407 A7 0.01829 -0.07167 0.01162 0.01345 -0.10099 A8 -0.00605 0.03174 -0.07744 0.28237 0.14381 A9 -0.00304 -0.03045 -0.12202 0.13928 0.02979 A10 0.00231 0.01008 0.00673 -0.00895 0.00228 A11 -0.00002 -0.00183 -0.07506 0.00249 0.01909 A12 0.00100 -0.00533 -0.00061 0.00323 -0.00100 A13 0.00366 0.00071 0.01514 -0.00625 -0.00151 A14 -0.00199 0.00301 0.00264 -0.00067 -0.00043 D1 0.00545 -0.00504 0.01291 -0.01590 0.00301 D2 -0.00659 0.00790 0.00015 -0.04409 -0.00963 D3 -0.00137 0.00150 -0.00986 0.01485 0.01445 D4 0.00044 0.00160 0.00555 -0.00609 -0.00607 D5 -0.00046 0.00214 -0.00340 0.00963 0.00219 D6 0.00016 -0.04675 0.00050 0.09716 -0.01729 D7 -0.00017 0.03416 0.03037 0.01120 0.01249 D8 -0.00233 0.01987 0.06771 -0.08466 -0.01105 D9 -0.00098 0.02098 -0.00413 -0.00524 0.00868 D10 0.00439 -0.01761 -0.03169 0.01428 0.01022 D11 0.00115 -0.00211 0.00222 -0.00079 -0.00104 D12 0.00242 -0.00087 0.02720 0.02630 0.00311 D13 0.00321 0.00402 0.00649 -0.03699 -0.00611 B6 B7 B8 B9 B10 B6 0.39161 B7 0.00150 0.38786 B8 0.00249 -0.00377 0.15429 B9 -0.00646 0.00219 -0.07657 0.24248 B10 0.00925 0.00148 -0.00624 0.06527 0.60298 B11 0.00306 -0.00073 0.00120 0.00839 0.00148 B12 -0.00034 0.00070 0.00142 -0.03255 0.04533 B13 -0.00045 -0.00101 -0.00332 0.00336 0.00887 B14 0.00061 0.00029 -0.00140 0.00772 0.00295 B15 0.00282 -0.00029 0.00040 -0.01181 0.00696 A1 -0.00075 0.00172 -0.00293 -0.00646 -0.00998 A2 -0.00226 0.00804 -0.00155 -0.00684 -0.00326 A3 0.01183 -0.02074 0.00817 0.08057 0.01179 A4 -0.02000 0.00471 -0.00287 -0.00747 -0.01248 A5 0.00313 -0.00195 -0.00286 -0.00602 -0.01190 A6 0.00090 0.00128 0.00085 -0.00363 -0.00018 A7 0.02134 0.00276 1.07171 -0.42904 -0.03270 A8 -0.02666 -0.00544 -1.03071 0.91965 0.17800 A9 -0.00109 -0.00765 0.04696 0.51929 0.25474 A10 -0.00021 0.00178 0.00378 0.03829 -0.02755 A11 0.00030 0.00192 0.01189 0.08469 0.21296 A12 0.00046 0.00045 -0.00233 0.00383 0.04142 A13 0.00008 0.00094 -0.00152 -0.00686 -0.01094 A14 0.00045 -0.00061 -0.00104 -0.00693 -0.00240 D1 0.00117 0.00043 0.00043 -0.00534 0.02296 D2 0.00019 -0.00222 -0.00144 0.01311 -0.01341 D3 0.00880 0.00021 0.00525 -0.04179 0.00744 D4 -0.00905 -0.00144 -0.00435 0.02571 0.00231 D5 -0.00093 0.00567 -0.00032 -0.00032 0.00052 D6 0.00786 -0.00155 -0.10576 0.06379 0.07049 D7 -0.00890 -0.00118 0.12310 0.17362 -0.07175 D8 -0.00394 0.00047 -0.00083 -0.01778 -0.08996 D9 -0.00228 -0.00003 -0.00134 -0.00499 0.03753 D10 -0.00487 -0.00313 0.02857 0.20703 0.10816 D11 -0.00003 0.00077 0.00776 -0.00866 0.00026 D12 0.00010 0.00093 0.00285 -0.00771 -0.01549 D13 -0.00085 -0.00009 -0.00470 0.01946 -0.03041 B11 B12 B13 B14 B15 B11 0.39496 B12 -0.00374 0.51632 B13 0.00065 0.00725 0.38700 B14 -0.00158 0.00025 0.00192 0.39080 B15 -0.00377 0.00799 0.00084 0.00778 0.36945 A1 -0.00182 0.02171 -0.00042 -0.00132 0.00341 A2 -0.00166 0.00692 0.00050 -0.00238 0.00647 A3 -0.00145 -0.08389 0.00477 0.00510 -0.00213 A4 0.00071 0.00395 -0.00120 -0.00002 -0.00206 A5 -0.00360 0.00464 0.00069 -0.00065 -0.00359 A6 -0.00029 -0.00005 -0.00002 -0.00055 0.00011 A7 -0.02792 0.00214 0.02345 0.00128 -0.02960 A8 0.05400 -0.15262 -0.02668 0.02777 0.01310 A9 0.03586 -0.08306 -0.00857 0.03809 -0.03396 A10 -0.01240 0.00857 -0.00226 0.00075 0.00334 A11 0.00129 0.02906 -0.02111 0.01995 -0.01629 A12 0.00255 -0.04060 0.00229 0.00090 -0.00544 A13 -0.00242 0.04478 -0.00137 0.00007 -0.01089 A14 0.00272 0.04435 0.00471 -0.01747 0.00070 D1 -0.00379 0.02509 0.00202 0.00100 -0.00558 D2 0.00024 0.03670 -0.00156 0.00045 -0.00088 D3 0.00103 -0.00725 -0.00152 -0.00015 -0.00119 D4 0.00272 0.00285 -0.00119 0.00092 0.00065 D5 0.00285 -0.00161 -0.00076 0.00031 0.00125 D6 -0.08574 0.01958 -0.00489 0.00070 -0.01363 D7 0.10069 -0.05336 0.00236 0.01405 0.00215 D8 -0.02104 0.08544 -0.01081 -0.00351 0.01075 D9 0.00432 -0.00367 0.00191 0.00104 0.00811 D10 0.01958 0.02697 0.00085 0.01359 -0.00655 D11 -0.00270 -0.00839 -0.00525 0.00015 -0.00078 D12 -0.00611 -0.00650 0.00236 0.00718 0.01278 D13 0.00188 0.00693 -0.00341 -0.01349 -0.00402 A1 A2 A3 A4 A5 A1 0.26047 A2 0.11670 0.28445 A3 -0.07245 -0.02237 0.79134 A4 -0.00011 0.00044 -0.03629 0.26666 A5 -0.00442 -0.00434 0.02077 0.09288 0.26309 A6 0.00484 0.02329 0.13734 -0.02192 0.00620 A7 0.00549 -0.00008 -0.01730 0.01070 0.00262 A8 -0.11283 -0.04975 0.77236 -0.03408 -0.03259 A9 -0.08181 -0.05722 0.49734 -0.03343 -0.04939 A10 -0.00394 -0.00432 0.01300 -0.00538 0.00232 A11 -0.01633 0.00713 0.13534 -0.01505 -0.01479 A12 -0.00027 0.00120 0.00460 -0.00154 -0.00037 A13 -0.00129 -0.00286 -0.01768 0.00069 0.00080 A14 0.00000 0.00059 0.00791 -0.00080 -0.00064 D1 -0.02791 -0.05782 -0.07512 -0.00468 -0.00138 D2 0.03916 -0.03077 -0.14165 0.00048 0.00076 D3 0.00380 0.00334 -0.01268 -0.01220 -0.05027 D4 -0.00593 -0.00211 0.00484 0.04864 0.01807 D5 0.00468 -0.01088 -0.02939 -0.00466 0.00436 D6 -0.00033 -0.00892 -0.06020 -0.01013 -0.00958 D7 -0.03648 -0.05293 0.26919 -0.02340 0.01334 D8 0.02428 -0.04348 -0.31901 0.01153 0.00866 D9 -0.00064 -0.00309 0.00706 -0.00045 0.00249 D10 -0.03049 -0.04576 0.04778 -0.01856 -0.02114 D11 0.00044 0.00110 -0.00046 0.00111 0.00027 D12 -0.00470 0.00034 0.00596 -0.00334 -0.00270 D13 0.00680 -0.00315 -0.06536 0.00574 0.00529 A6 A7 A8 A9 A10 A6 0.29826 A7 0.00236 11.28071 A8 -0.01003 -11.21359 14.29482 A9 -0.01144 -0.01325 2.65979 3.19423 A10 -0.00109 -0.01771 0.06618 0.08691 0.19541 A11 -0.00533 0.09420 0.39883 0.76109 0.01150 A12 0.00029 -0.01520 0.02071 -0.00137 -0.00512 A13 0.00094 0.02011 -0.07873 -0.09246 -0.00156 A14 -0.00061 -0.00215 -0.03929 -0.03322 -0.00253 D1 -0.00091 -0.01205 -0.09835 -0.01229 0.00105 D2 0.00145 0.00905 -0.15178 -0.02289 -0.00208 D3 -0.00889 -0.00065 0.02639 -0.02865 -0.00810 D4 -0.00453 -0.01151 -0.00827 0.04086 -0.00635 D5 -0.02719 -0.00251 0.00735 0.00597 0.00028 D6 0.00056 -0.64260 0.74959 -0.11223 0.10775 D7 -0.00385 0.72625 0.44852 1.31910 -0.06869 D8 0.00523 0.23436 -0.49756 -0.28894 0.04440 D9 0.00012 -0.10141 0.16890 0.01285 -0.00534 D10 -0.00312 0.03682 1.18756 1.31606 0.01136 D11 -0.00018 -0.02342 0.01486 -0.01411 -0.02652 D12 0.00049 0.01121 -0.03341 -0.11149 0.00213 D13 0.00153 0.00391 0.01792 -0.01418 0.00054 A11 A12 A13 A14 D1 A11 0.79519 A12 0.14403 0.29815 A13 -0.01265 0.00572 0.26245 A14 -0.01403 -0.02225 0.09001 0.26331 D1 0.00571 0.00001 -0.00170 0.00062 0.16001 D2 -0.06541 -0.00287 0.00340 -0.00233 0.10272 D3 -0.00659 -0.00121 0.00209 0.00275 -0.00025 D4 0.01024 0.00023 -0.00264 -0.00215 0.00205 D5 -0.00023 0.00047 -0.00018 -0.00071 0.01761 D6 -0.00728 -0.01727 0.02492 -0.01075 -0.03288 D7 0.05352 0.01630 -0.04402 -0.02825 0.02103 D8 -0.29666 -0.03097 0.03433 -0.04466 0.04093 D9 0.00017 0.01885 0.00074 -0.00058 -0.00059 D10 0.18345 -0.03004 -0.01710 -0.05538 0.00670 D11 0.02829 0.02705 -0.00383 0.00442 -0.00096 D12 -0.08426 0.00534 -0.02200 -0.05108 0.00251 D13 -0.04643 0.00717 0.05565 0.01360 -0.00573 D2 D3 D4 D5 D6 D2 0.23012 D3 -0.00177 0.15187 D4 -0.00395 -0.03164 0.13667 D5 0.03671 -0.01998 -0.01537 0.09888 D6 0.02002 -0.00938 -0.00539 0.00109 2.76844 D7 0.10631 -0.09362 -0.04506 -0.00212 -2.64517 D8 0.20202 -0.00596 -0.00040 -0.00402 0.58871 D9 0.00175 -0.00059 -0.00436 -0.00163 0.39212 D10 0.05221 -0.01315 0.01484 0.00090 0.11007 D11 0.00072 -0.00008 -0.00029 -0.00171 0.01422 D12 -0.00327 0.00023 0.00189 0.00025 -0.00391 D13 0.02204 0.00116 -0.00465 -0.00119 0.02607 D7 D8 D9 D10 D11 D7 3.68182 D8 -0.24407 1.03287 D9 -0.35448 -0.11951 0.26988 D10 0.64979 0.33528 0.03776 1.10953 D11 -0.01465 0.00330 0.00409 -0.06241 0.09913 D12 0.00344 0.04058 -0.00197 -0.00040 -0.01597 D13 0.03779 0.15845 0.00235 0.16444 -0.01835 D12 D13 D12 0.14543 D13 -0.04594 0.17575 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.44699 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 89 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04946 0.00001 0.00000 0.00002 0.00002 2.04948 B2 2.04763 -0.00011 0.00016 -0.00051 -0.00035 2.04728 B3 2.84866 0.00000 -0.00002 0.00000 -0.00002 2.84864 B4 2.48771 0.00002 -0.00009 0.00018 0.00009 2.48780 B5 2.02623 -0.00010 0.00001 -0.00027 -0.00025 2.02598 B6 2.02936 0.00001 -0.00003 0.00006 0.00003 2.02939 B7 2.03360 -0.00004 -0.00003 -0.00006 -0.00008 2.03352 B8 6.67242 0.00000 0.00002 -0.00016 -0.00014 6.67228 B9 5.70798 0.00001 -0.00004 0.00002 -0.00003 5.70795 B10 2.48740 0.00003 0.00003 0.00002 0.00005 2.48745 B11 2.02643 -0.00003 0.00001 -0.00012 -0.00010 2.02632 B12 2.84856 0.00001 0.00000 0.00001 0.00000 2.84856 B13 2.03364 -0.00001 -0.00002 0.00001 -0.00001 2.03363 B14 2.04941 0.00000 0.00001 -0.00001 0.00000 2.04941 B15 2.04797 -0.00004 0.00005 -0.00019 -0.00014 2.04783 A1 1.88241 0.00000 0.00001 -0.00001 0.00000 1.88241 A2 1.92710 0.00001 0.00000 0.00003 0.00003 1.92712 A3 2.15779 0.00000 0.00007 -0.00005 0.00001 2.15780 A4 2.12614 -0.00001 0.00000 -0.00004 -0.00005 2.12609 A5 2.12867 -0.00001 0.00005 -0.00010 -0.00005 2.12862 A6 2.03098 0.00000 -0.00004 0.00006 0.00002 2.03100 A7 1.75403 -0.00002 0.00001 -0.00002 -0.00001 1.75402 A8 1.46435 -0.00002 0.00001 -0.00001 0.00000 1.46435 A9 1.46431 -0.00001 0.00000 0.00001 0.00000 1.46432 A10 1.33886 0.00000 0.00000 0.00006 0.00006 1.33892 A11 2.15802 -0.00001 0.00000 -0.00001 -0.00001 2.15801 A12 2.09134 0.00001 0.00001 -0.00002 -0.00001 2.09132 A13 1.92852 0.00000 0.00001 -0.00001 -0.00001 1.92852 A14 1.92714 0.00000 0.00001 -0.00001 0.00000 1.92714 D1 2.10851 0.00000 0.00009 -0.00015 -0.00005 2.10846 D2 0.59101 -0.00001 -0.00002 0.00006 0.00004 0.59105 D3 -0.06821 0.00001 -0.00002 -0.00002 -0.00003 -0.06824 D4 3.06841 0.00000 -0.00002 0.00001 -0.00001 3.06840 D5 3.05923 0.00000 -0.00004 0.00001 -0.00004 3.05920 D6 1.13836 -0.00020 -0.00025 -0.00004 -0.00029 1.13807 D7 1.15733 0.00009 -0.00001 -0.00001 -0.00002 1.15730 D8 -0.94833 -0.00003 0.00002 -0.00001 0.00001 -0.94832 D9 1.22924 -0.00003 0.00004 0.00008 0.00012 1.22936 D10 1.15735 -0.00001 0.00000 0.00000 0.00000 1.15735 D11 -1.89908 0.00000 -0.00002 0.00002 0.00000 -1.89908 D12 -3.61126 -0.00001 0.00000 -0.00002 -0.00002 -3.61128 D13 0.59098 0.00000 -0.00003 0.00005 0.00002 0.59101 Item Value Threshold Pt 59 Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in energy=-1.079461D-07 Optimization completed. -- Optimized point # 59 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0845 -DE/DX = -0.0001 ! ! B2 1.0834 -DE/DX = 0.0003 ! ! B3 1.5074 -DE/DX = -0.0003 ! ! B4 1.3165 -DE/DX = -0.0017 ! ! B5 1.0721 -DE/DX = -0.0001 ! ! B6 1.0739 -DE/DX = 0.0002 ! ! B7 1.0761 -DE/DX = 0.0001 ! ! B8 3.5308 -DE/DX = 0.0008 ! ! B9 3.0205 -DE/DX = 0.009 ! ! B10 1.3163 -DE/DX = -0.0015 ! ! B11 1.0723 -DE/DX = -0.0001 ! ! B12 1.5074 -DE/DX = -0.0003 ! ! B13 1.0762 -DE/DX = 0.0001 ! ! B14 1.0845 -DE/DX = -0.0001 ! ! B15 1.0837 -DE/DX = 0.0002 ! ! A1 107.8542 -DE/DX = -0.0005 ! ! A2 110.4161 -DE/DX = -0.0005 ! ! A3 123.633 -DE/DX = -0.0072 ! ! A4 121.816 -DE/DX = 0.0006 ! ! A5 121.961 -DE/DX = -0.0006 ! ! A6 116.3675 -DE/DX = -0.0003 ! ! A7 100.498 -DE/DX = -0.002 ! ! A8 83.9013 -DE/DX = 0.0014 ! ! A9 83.8993 -DE/DX = 0.0013 ! ! A10 76.7145 -DE/DX = 0.0011 ! ! A11 123.6449 -DE/DX = -0.0069 ! ! A12 119.824 -DE/DX = 0.0004 ! ! A13 110.496 -DE/DX = 0.0003 ! ! A14 110.4169 -DE/DX = -0.0003 ! ! D1 120.8057 -DE/DX = 0.0001 ! ! D2 33.8645 -DE/DX = -0.001 ! ! D3 -3.91 -DE/DX = -0.0009 ! ! D4 175.8062 -DE/DX = 0.0013 ! ! D5 175.279 -DE/DX = 0.0003 ! ! D6 65.2066 -DE/DX = -0.0031 ! ! D7 66.3086 -DE/DX = 0.0011 ! ! D8 -54.3347 -DE/DX = 0.0089 ! ! D9 70.437 -DE/DX = 0.0 ! ! D10 66.3113 -DE/DX = -0.0013 ! ! D11 -108.809 -DE/DX = -0.0002 ! ! D12 -206.9114 -DE/DX = -0.0004 ! ! D13 33.8623 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.37653 NET REACTION COORDINATE UP TO THIS POINT = 5.89424 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084315( 1) 3 3 H 1 1.086646( 2) 2 107.840( 16) 4 4 C 1 1.507509( 3) 3 110.401( 17) 2 120.797( 30) 0 5 5 C 4 1.315886( 4) 1 123.700( 18) 3 33.531( 31) 0 6 6 H 5 1.074205( 5) 4 121.814( 19) 1 -3.760( 32) 0 7 7 H 5 1.073257( 6) 4 122.004( 20) 1 175.930( 33) 0 8 8 H 4 1.076155( 7) 1 116.313( 21) 5 175.410( 34) 0 9 9 H 5 3.551862( 8) 4 100.140( 22) 1 65.072( 35) 0 10 10 C 5 3.037633( 9) 4 83.663( 23) 1 66.287( 36) 0 11 11 C 10 1.316411( 10) 5 83.661( 24) 4 -54.255( 37) 0 12 12 H 10 1.073305( 11) 5 76.685( 25) 4 70.530( 38) 0 13 13 C 11 1.507670( 12) 10 123.664( 26) 5 66.287( 39) 0 14 14 H 11 1.075887( 13) 10 119.857( 27) 5 -108.980( 40) 0 15 15 H 13 1.084611( 14) 11 110.457( 28) 10 -207.268( 41) 0 16 16 H 13 1.084921( 15) 11 110.409( 29) 10 33.529( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084315 3 1 0 1.034394 0.000000 -0.332911 4 6 0 -0.721862 1.213706 -0.527653 5 6 0 -0.466304 1.765145 -1.694770 6 1 0 0.326723 1.410998 -2.326912 7 1 0 -1.039992 2.590079 -2.071927 8 1 0 -1.534463 1.584001 0.072906 9 1 0 -1.468233 -0.864709 -3.861734 10 6 0 -1.560534 -0.847931 -2.790995 11 6 0 -0.650182 -1.388390 -2.008627 12 1 0 -2.431379 -0.362834 -2.393131 13 6 0 -0.690369 -1.312725 -0.503394 14 1 0 0.218960 -1.853305 -2.439880 15 1 0 -0.179899 -2.164537 -0.067254 16 1 0 -1.716503 -1.323883 -0.151288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084315 0.000000 3 H 1.086646 1.754565 0.000000 4 C 1.507509 2.143037 2.143698 0.000000 5 C 2.491068 3.325130 2.687469 1.315886 0.000000 6 H 2.740837 3.705959 2.543179 2.091839 1.074205 7 H 3.476057 4.213307 3.746433 2.092939 1.073257 8 H 2.206570 2.426228 3.045122 1.076155 2.073272 9 H 4.220951 5.231332 4.411741 3.999122 3.551862 10 C 3.308158 4.262895 3.673529 3.174340 3.037633 11 C 2.526845 3.452050 2.751990 2.994883 3.174445 12 H 3.430791 4.258624 4.048177 2.981264 2.979517 13 C 1.566289 2.172711 2.174193 2.526743 3.308000 14 H 3.071758 3.987810 2.922155 3.734744 3.757386 15 H 2.173041 2.458392 2.496057 3.452277 4.263008 16 H 2.173001 2.495147 3.058281 2.751421 3.672523 6 7 8 9 10 6 H 0.000000 7 H 1.822953 0.000000 8 H 3.041886 2.420125 0.000000 9 H 3.279694 3.914379 4.634864 0.000000 10 C 2.979912 3.550765 3.757246 1.074842 0.000000 11 C 2.981983 3.998021 3.734949 2.092237 1.316411 12 H 3.279938 3.280065 3.267410 1.826560 1.073305 13 C 3.431962 4.220712 3.071748 3.476240 2.491253 14 H 3.268034 4.632926 4.604743 2.417770 2.073803 15 H 4.259950 5.231142 3.988236 4.212771 3.325413 16 H 4.048171 4.411986 2.922189 3.746984 2.686802 11 12 13 14 15 11 C 0.000000 12 H 2.090998 0.000000 13 C 1.507670 2.739437 0.000000 14 H 1.075887 3.041050 2.206601 0.000000 15 H 2.143012 3.704727 1.084611 2.425966 0.000000 16 H 2.142641 2.541756 1.084921 3.043675 1.753543 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8403 H2-C1-C4=110.4883 H3-C1-C4=110.4008 C1-C4-C5=123.6996 C4-C5-H6=121.8138 C4-C5-H7=122.0038 H6-C5-H7=116.1817 C1-C4-H8=116.3129 C5-C4-H8=119.8294 C4-C5-H9=100.14 H6-C5-H9= 66.7417 H7-C5-H9=101.7666 C4-C5-C10= 83.6634 H6-C5-C10= 76.7006 H7-C5-C10=109.9884 H9-C5-C10= 16.521 C5-C10-C11= 83.6607 C5-C10-H12= 76.6855 C11-C10-H12=121.7587 C10-C11-C13=123.6639 C10-C11-H14=119.8571 C13-C11-H14=116.3215 C11-C13-H15=110.4571 C11-C13-H16=110.4087 H15-C13-H16=107.8523 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752796 1.195698 0.216044 2 1 0 1.220035 2.103729 -0.148520 3 1 0 0.804270 1.207431 1.301407 4 6 0 1.460491 -0.017984 -0.330516 5 6 0 1.492377 -1.182132 0.282100 6 1 0 1.056891 -1.322725 1.253955 7 1 0 1.949753 -2.045886 -0.161317 8 1 0 1.892930 0.083091 -1.310766 9 1 0 -1.951040 -2.045141 0.164525 10 6 0 -1.492238 -1.182269 -0.282953 11 6 0 -1.460514 -0.018008 0.330585 12 1 0 -1.056805 -1.321121 -1.254088 13 6 0 -0.752697 1.195745 -0.216101 14 1 0 -1.892845 0.082942 1.310601 15 1 0 -1.220291 2.103739 0.148982 16 1 0 -0.804191 1.207638 -1.299734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7020522 3.2503514 2.1840862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0217168168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684528493 A.U. after 9 cycles Convg = 0.7252D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002479785 0.000035997 -0.002369248 2 1 0.000282534 0.000002538 -0.000004155 3 1 -0.001808464 0.000007304 0.000296664 4 6 0.000571903 0.001164200 0.001651526 5 6 0.002698352 0.004995685 0.002294531 6 1 -0.000825198 0.001001400 0.000974467 7 1 -0.000061872 0.000930025 0.000404723 8 1 0.000048691 0.000010071 0.000199902 9 1 -0.000643949 -0.000521995 0.000543234 10 6 -0.000799460 -0.006229790 -0.002612903 11 6 -0.000689539 -0.001720404 0.000044746 12 1 0.000312500 -0.000764071 -0.000946686 13 6 -0.001954447 0.000976167 -0.000231685 14 1 0.000175414 -0.000222040 0.000001855 15 1 -0.000320641 0.000108094 0.000107320 16 1 0.000534392 0.000226820 -0.000354292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006229790 RMS 0.001571839 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000004( 1) 3 H 1 -0.001812( 2) 2 -0.000579( 16) 4 C 1 -0.000307( 3) 3 -0.000594( 17) 2 -0.000005( 30) 0 5 C 4 -0.001017( 4) 1 -0.007384( 18) 3 -0.000910( 31) 0 6 H 5 -0.001513( 5) 4 0.000460( 19) 1 -0.000934( 32) 0 7 H 5 0.000606( 6) 4 -0.000723( 20) 1 0.001262( 33) 0 8 H 4 0.000078( 7) 1 -0.000272( 21) 5 0.000247( 34) 0 9 H 5 0.000237( 8) 4 -0.005914( 22) 1 0.002558( 35) 0 10 C 5 0.008988( 9) 4 0.005373( 23) 1 -0.004077( 36) 0 11 C 10 -0.001557( 10) 5 0.000908( 24) 4 0.009879( 37) 0 12 H 10 -0.000950( 11) 5 0.001391( 25) 4 0.000893( 38) 0 13 C 11 -0.000366( 12) 10 -0.007027( 26) 5 -0.000983( 39) 0 14 H 11 0.000237( 13) 10 0.000224( 27) 5 -0.000191( 40) 0 15 H 13 -0.000193( 14) 11 0.000412( 28) 10 -0.000423( 41) 0 16 H 13 -0.000623( 15) 11 -0.000305( 29) 10 -0.000441( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009879105 RMS 0.003048983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 60 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38313 B2 0.00876 0.32792 B3 0.00733 0.01414 0.50917 B4 0.01008 0.03083 0.05027 0.59699 B5 0.00302 -0.02333 -0.00267 -0.00376 0.38480 B6 0.00002 0.00653 0.00054 0.01201 0.00887 B7 0.00110 -0.00351 0.00822 0.00779 -0.00222 B8 -0.00012 -0.01111 0.00323 0.00636 -0.01083 B9 -0.00305 0.00349 -0.03370 0.04427 0.02312 B10 0.00545 0.00249 -0.01433 0.01088 -0.01076 B11 -0.00060 -0.01034 -0.00416 0.00287 -0.00729 B12 -0.00155 0.00441 -0.03893 -0.02047 -0.00412 B13 0.00006 0.00106 0.00157 0.00082 0.00072 B14 0.00376 -0.00235 -0.00624 0.00055 -0.00038 B15 -0.00882 -0.02050 0.01007 0.02049 -0.00823 A1 0.00467 0.02121 -0.02230 -0.02956 -0.00465 A2 -0.01273 0.01554 0.01511 -0.01651 0.00457 A3 0.01639 -0.02485 0.07465 0.17900 0.00160 A4 -0.00199 -0.00079 0.00039 0.02881 0.00330 A5 0.00096 -0.00908 0.01259 0.03367 -0.02315 A6 -0.00143 0.00264 0.04109 -0.03767 -0.00407 A7 0.01829 -0.07167 0.01162 0.01345 -0.10099 A8 -0.00605 0.03174 -0.07744 0.28237 0.14381 A9 -0.00304 -0.03045 -0.12202 0.13928 0.02979 A10 0.00231 0.01008 0.00673 -0.00895 0.00228 A11 -0.00002 -0.00183 -0.07506 0.00249 0.01909 A12 0.00100 -0.00533 -0.00061 0.00323 -0.00100 A13 0.00366 0.00071 0.01514 -0.00625 -0.00151 A14 -0.00199 0.00301 0.00264 -0.00067 -0.00043 D1 0.00545 -0.00504 0.01291 -0.01590 0.00301 D2 -0.00659 0.00790 0.00015 -0.04409 -0.00963 D3 -0.00137 0.00150 -0.00986 0.01485 0.01445 D4 0.00044 0.00160 0.00555 -0.00609 -0.00607 D5 -0.00046 0.00214 -0.00340 0.00963 0.00219 D6 0.00016 -0.04675 0.00050 0.09716 -0.01729 D7 -0.00017 0.03416 0.03037 0.01120 0.01249 D8 -0.00233 0.01987 0.06771 -0.08466 -0.01105 D9 -0.00098 0.02098 -0.00413 -0.00524 0.00868 D10 0.00439 -0.01761 -0.03169 0.01428 0.01022 D11 0.00115 -0.00211 0.00222 -0.00079 -0.00104 D12 0.00242 -0.00087 0.02720 0.02630 0.00311 D13 0.00321 0.00402 0.00649 -0.03699 -0.00611 B6 B7 B8 B9 B10 B6 0.39161 B7 0.00150 0.38786 B8 0.00249 -0.00377 0.15429 B9 -0.00646 0.00219 -0.07657 0.24248 B10 0.00925 0.00148 -0.00624 0.06527 0.60298 B11 0.00306 -0.00073 0.00120 0.00839 0.00148 B12 -0.00034 0.00070 0.00142 -0.03255 0.04533 B13 -0.00045 -0.00101 -0.00332 0.00336 0.00887 B14 0.00061 0.00029 -0.00140 0.00772 0.00295 B15 0.00282 -0.00029 0.00040 -0.01181 0.00696 A1 -0.00075 0.00172 -0.00293 -0.00646 -0.00998 A2 -0.00226 0.00804 -0.00155 -0.00684 -0.00326 A3 0.01183 -0.02074 0.00817 0.08057 0.01179 A4 -0.02000 0.00471 -0.00287 -0.00747 -0.01248 A5 0.00313 -0.00195 -0.00286 -0.00602 -0.01190 A6 0.00090 0.00128 0.00085 -0.00363 -0.00018 A7 0.02134 0.00276 1.07171 -0.42904 -0.03270 A8 -0.02666 -0.00544 -1.03071 0.91965 0.17800 A9 -0.00109 -0.00765 0.04696 0.51929 0.25474 A10 -0.00021 0.00178 0.00378 0.03829 -0.02755 A11 0.00030 0.00192 0.01189 0.08469 0.21296 A12 0.00046 0.00045 -0.00233 0.00383 0.04142 A13 0.00008 0.00094 -0.00152 -0.00686 -0.01094 A14 0.00045 -0.00061 -0.00104 -0.00693 -0.00240 D1 0.00117 0.00043 0.00043 -0.00534 0.02296 D2 0.00019 -0.00222 -0.00144 0.01311 -0.01341 D3 0.00880 0.00021 0.00525 -0.04179 0.00744 D4 -0.00905 -0.00144 -0.00435 0.02571 0.00231 D5 -0.00093 0.00567 -0.00032 -0.00032 0.00052 D6 0.00786 -0.00155 -0.10576 0.06379 0.07049 D7 -0.00890 -0.00118 0.12310 0.17362 -0.07175 D8 -0.00394 0.00047 -0.00083 -0.01778 -0.08996 D9 -0.00228 -0.00003 -0.00134 -0.00499 0.03753 D10 -0.00487 -0.00313 0.02857 0.20703 0.10816 D11 -0.00003 0.00077 0.00776 -0.00866 0.00026 D12 0.00010 0.00093 0.00285 -0.00771 -0.01549 D13 -0.00085 -0.00009 -0.00470 0.01946 -0.03041 B11 B12 B13 B14 B15 B11 0.39496 B12 -0.00374 0.51632 B13 0.00065 0.00725 0.38700 B14 -0.00158 0.00025 0.00192 0.39080 B15 -0.00377 0.00799 0.00084 0.00778 0.36945 A1 -0.00182 0.02171 -0.00042 -0.00132 0.00341 A2 -0.00166 0.00692 0.00050 -0.00238 0.00647 A3 -0.00145 -0.08389 0.00477 0.00510 -0.00213 A4 0.00071 0.00395 -0.00120 -0.00002 -0.00206 A5 -0.00360 0.00464 0.00069 -0.00065 -0.00359 A6 -0.00029 -0.00005 -0.00002 -0.00055 0.00011 A7 -0.02792 0.00214 0.02345 0.00128 -0.02960 A8 0.05400 -0.15262 -0.02668 0.02777 0.01310 A9 0.03586 -0.08306 -0.00857 0.03809 -0.03396 A10 -0.01240 0.00857 -0.00226 0.00075 0.00334 A11 0.00129 0.02906 -0.02111 0.01995 -0.01629 A12 0.00255 -0.04060 0.00229 0.00090 -0.00544 A13 -0.00242 0.04478 -0.00137 0.00007 -0.01089 A14 0.00272 0.04435 0.00471 -0.01747 0.00070 D1 -0.00379 0.02509 0.00202 0.00100 -0.00558 D2 0.00024 0.03670 -0.00156 0.00045 -0.00088 D3 0.00103 -0.00725 -0.00152 -0.00015 -0.00119 D4 0.00272 0.00285 -0.00119 0.00092 0.00065 D5 0.00285 -0.00161 -0.00076 0.00031 0.00125 D6 -0.08574 0.01958 -0.00489 0.00070 -0.01363 D7 0.10069 -0.05336 0.00236 0.01405 0.00215 D8 -0.02104 0.08544 -0.01081 -0.00351 0.01075 D9 0.00432 -0.00367 0.00191 0.00104 0.00811 D10 0.01958 0.02697 0.00085 0.01359 -0.00655 D11 -0.00270 -0.00839 -0.00525 0.00015 -0.00078 D12 -0.00611 -0.00650 0.00236 0.00718 0.01278 D13 0.00188 0.00693 -0.00341 -0.01349 -0.00402 A1 A2 A3 A4 A5 A1 0.26047 A2 0.11670 0.28445 A3 -0.07245 -0.02237 0.79134 A4 -0.00011 0.00044 -0.03629 0.26666 A5 -0.00442 -0.00434 0.02077 0.09288 0.26309 A6 0.00484 0.02329 0.13734 -0.02192 0.00620 A7 0.00549 -0.00008 -0.01730 0.01070 0.00262 A8 -0.11283 -0.04975 0.77236 -0.03408 -0.03259 A9 -0.08181 -0.05722 0.49734 -0.03343 -0.04939 A10 -0.00394 -0.00432 0.01300 -0.00538 0.00232 A11 -0.01633 0.00713 0.13534 -0.01505 -0.01479 A12 -0.00027 0.00120 0.00460 -0.00154 -0.00037 A13 -0.00129 -0.00286 -0.01768 0.00069 0.00080 A14 0.00000 0.00059 0.00791 -0.00080 -0.00064 D1 -0.02791 -0.05782 -0.07512 -0.00468 -0.00138 D2 0.03916 -0.03077 -0.14165 0.00048 0.00076 D3 0.00380 0.00334 -0.01268 -0.01220 -0.05027 D4 -0.00593 -0.00211 0.00484 0.04864 0.01807 D5 0.00468 -0.01088 -0.02939 -0.00466 0.00436 D6 -0.00033 -0.00892 -0.06020 -0.01013 -0.00958 D7 -0.03648 -0.05293 0.26919 -0.02340 0.01334 D8 0.02428 -0.04348 -0.31901 0.01153 0.00866 D9 -0.00064 -0.00309 0.00706 -0.00045 0.00249 D10 -0.03049 -0.04576 0.04778 -0.01856 -0.02114 D11 0.00044 0.00110 -0.00046 0.00111 0.00027 D12 -0.00470 0.00034 0.00596 -0.00334 -0.00270 D13 0.00680 -0.00315 -0.06536 0.00574 0.00529 A6 A7 A8 A9 A10 A6 0.29826 A7 0.00236 11.28071 A8 -0.01003 -11.21359 14.29482 A9 -0.01144 -0.01325 2.65979 3.19423 A10 -0.00109 -0.01771 0.06618 0.08691 0.19541 A11 -0.00533 0.09420 0.39883 0.76109 0.01150 A12 0.00029 -0.01520 0.02071 -0.00137 -0.00512 A13 0.00094 0.02011 -0.07873 -0.09246 -0.00156 A14 -0.00061 -0.00215 -0.03929 -0.03322 -0.00253 D1 -0.00091 -0.01205 -0.09835 -0.01229 0.00105 D2 0.00145 0.00905 -0.15178 -0.02289 -0.00208 D3 -0.00889 -0.00065 0.02639 -0.02865 -0.00810 D4 -0.00453 -0.01151 -0.00827 0.04086 -0.00635 D5 -0.02719 -0.00251 0.00735 0.00597 0.00028 D6 0.00056 -0.64260 0.74959 -0.11223 0.10775 D7 -0.00385 0.72625 0.44852 1.31910 -0.06869 D8 0.00523 0.23436 -0.49756 -0.28894 0.04440 D9 0.00012 -0.10141 0.16890 0.01285 -0.00534 D10 -0.00312 0.03682 1.18756 1.31606 0.01136 D11 -0.00018 -0.02342 0.01486 -0.01411 -0.02652 D12 0.00049 0.01121 -0.03341 -0.11149 0.00213 D13 0.00153 0.00391 0.01792 -0.01418 0.00054 A11 A12 A13 A14 D1 A11 0.79519 A12 0.14403 0.29815 A13 -0.01265 0.00572 0.26245 A14 -0.01403 -0.02225 0.09001 0.26331 D1 0.00571 0.00001 -0.00170 0.00062 0.16001 D2 -0.06541 -0.00287 0.00340 -0.00233 0.10272 D3 -0.00659 -0.00121 0.00209 0.00275 -0.00025 D4 0.01024 0.00023 -0.00264 -0.00215 0.00205 D5 -0.00023 0.00047 -0.00018 -0.00071 0.01761 D6 -0.00728 -0.01727 0.02492 -0.01075 -0.03288 D7 0.05352 0.01630 -0.04402 -0.02825 0.02103 D8 -0.29666 -0.03097 0.03433 -0.04466 0.04093 D9 0.00017 0.01885 0.00074 -0.00058 -0.00059 D10 0.18345 -0.03004 -0.01710 -0.05538 0.00670 D11 0.02829 0.02705 -0.00383 0.00442 -0.00096 D12 -0.08426 0.00534 -0.02200 -0.05108 0.00251 D13 -0.04643 0.00717 0.05565 0.01360 -0.00573 D2 D3 D4 D5 D6 D2 0.23012 D3 -0.00177 0.15187 D4 -0.00395 -0.03164 0.13667 D5 0.03671 -0.01998 -0.01537 0.09888 D6 0.02002 -0.00938 -0.00539 0.00109 2.76844 D7 0.10631 -0.09362 -0.04506 -0.00212 -2.64517 D8 0.20202 -0.00596 -0.00040 -0.00402 0.58871 D9 0.00175 -0.00059 -0.00436 -0.00163 0.39212 D10 0.05221 -0.01315 0.01484 0.00090 0.11007 D11 0.00072 -0.00008 -0.00029 -0.00171 0.01422 D12 -0.00327 0.00023 0.00189 0.00025 -0.00391 D13 0.02204 0.00116 -0.00465 -0.00119 0.02607 D7 D8 D9 D10 D11 D7 3.68182 D8 -0.24407 1.03287 D9 -0.35448 -0.11951 0.26988 D10 0.64979 0.33528 0.03776 1.10953 D11 -0.01465 0.00330 0.00409 -0.06241 0.09913 D12 0.00344 0.04058 -0.00197 -0.00040 -0.01597 D13 0.03779 0.15845 0.00235 0.16444 -0.01835 D12 D13 D12 0.14543 D13 -0.04594 0.17575 ANGLE THETA= 109.52758 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 89 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04906 0.00017 0.00000 0.00046 0.00046 2.04951 B2 2.05346 -0.00216 0.00000 -0.00609 -0.00609 2.04737 B3 2.84878 0.00002 0.00000 0.00002 0.00002 2.84880 B4 2.48667 0.00025 0.00000 0.00103 0.00103 2.48770 B5 2.02995 -0.00147 0.00000 -0.00370 -0.00370 2.02625 B6 2.02816 0.00048 0.00000 0.00117 0.00117 2.02933 B7 2.03364 0.00000 0.00000 -0.00011 -0.00011 2.03353 B8 6.71205 -0.00045 0.00000 -0.00206 -0.00206 6.70999 B9 5.74029 0.00036 0.00000 -0.00002 -0.00002 5.74027 B10 2.48766 -0.00007 0.00000 -0.00031 -0.00031 2.48735 B11 2.02825 -0.00074 0.00000 -0.00177 -0.00177 2.02648 B12 2.84908 -0.00005 0.00000 -0.00024 -0.00024 2.84885 B13 2.03313 0.00021 0.00000 0.00053 0.00053 2.03366 B14 2.04962 -0.00006 0.00000 -0.00016 -0.00016 2.04946 B15 2.05020 -0.00081 0.00000 -0.00228 -0.00228 2.04792 A1 1.88217 0.00001 0.00000 0.00008 0.00008 1.88225 A2 1.92686 0.00003 0.00000 0.00020 0.00020 1.92705 A3 2.15897 -0.00023 0.00000 -0.00043 -0.00043 2.15854 A4 2.12605 -0.00001 0.00000 -0.00009 -0.00009 2.12596 A5 2.12937 -0.00015 0.00000 -0.00075 -0.00075 2.12862 A6 2.03004 0.00009 0.00000 0.00048 0.00048 2.03052 A7 1.74777 -0.00060 0.00000 -0.00018 -0.00018 1.74759 A8 1.46020 0.00026 0.00000 -0.00003 -0.00003 1.46017 A9 1.46016 -0.00006 0.00000 0.00001 0.00001 1.46016 A10 1.33841 0.00016 0.00000 0.00060 0.00060 1.33902 A11 2.15834 0.00006 0.00000 0.00031 0.00031 2.15865 A12 2.09190 -0.00013 0.00000 -0.00060 -0.00060 2.09130 A13 1.92784 0.00004 0.00000 0.00007 0.00007 1.92792 A14 1.92700 -0.00001 0.00000 -0.00006 -0.00006 1.92694 D1 2.10831 -0.00011 0.00000 -0.00064 -0.00064 2.10767 D2 0.58523 0.00003 0.00000 0.00027 0.00027 0.58550 D3 -0.06562 -0.00004 0.00000 -0.00001 -0.00001 -0.06563 D4 3.07057 0.00003 0.00000 0.00005 0.00005 3.07061 D5 3.06149 -0.00001 0.00000 0.00006 0.00006 3.06155 D6 1.13572 0.00075 0.00000 0.00072 0.00072 1.13644 D7 1.15692 -0.00039 0.00000 0.00001 0.00001 1.15693 D8 -0.94693 0.00024 0.00000 0.00019 0.00019 -0.94674 D9 1.23098 0.00041 0.00000 0.00153 0.00153 1.23251 D10 1.15693 -0.00002 0.00000 0.00005 0.00005 1.15698 D11 -1.90206 0.00002 0.00000 0.00025 0.00025 -1.90181 D12 -3.61751 -0.00002 0.00000 0.00007 0.00007 -3.61745 D13 0.58519 0.00004 0.00000 0.00024 0.00024 0.58543 Item Value Threshold Pt 60 Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.006091 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in energy=-1.175727D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084555( 1) 3 3 H 1 1.083423( 2) 2 107.845( 16) 4 4 C 1 1.507521( 3) 3 110.412( 17) 2 120.761( 30) 0 5 5 C 4 1.316433( 4) 1 123.675( 18) 3 33.547( 31) 0 6 6 H 5 1.072247( 5) 4 121.809( 19) 1 -3.760( 32) 0 7 7 H 5 1.073876( 6) 4 121.961( 20) 1 175.933( 33) 0 8 8 H 4 1.076096( 7) 1 116.340( 21) 5 175.414( 34) 0 9 9 H 5 3.550775( 8) 4 100.130( 22) 1 65.113( 35) 0 10 10 C 5 3.037622( 9) 4 83.662( 23) 1 66.287( 36) 0 11 11 C 10 1.316248( 10) 5 83.661( 24) 4 -54.244( 37) 0 12 12 H 10 1.072370( 11) 5 76.720( 25) 4 70.618( 38) 0 13 13 C 11 1.507545( 12) 10 123.681( 26) 5 66.290( 39) 0 14 14 H 11 1.076168( 13) 10 119.823( 27) 5 -108.966( 40) 0 15 15 H 13 1.084526( 14) 11 110.461( 28) 10 -207.264( 41) 0 16 16 H 13 1.083715( 15) 11 110.406( 29) 10 33.543( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084555 3 1 0 1.031300 0.000000 -0.332002 4 6 0 -0.721917 1.214088 -0.526730 5 6 0 -0.466246 1.765949 -1.694240 6 1 0 0.325164 1.412288 -2.325356 7 1 0 -1.040481 2.591645 -2.070658 8 1 0 -1.534232 1.584561 0.074000 9 1 0 -1.471488 -0.861694 -3.860569 10 6 0 -1.561481 -0.846539 -2.790834 11 6 0 -0.651457 -1.387402 -2.008636 12 1 0 -2.431966 -0.361471 -2.394675 13 6 0 -0.691259 -1.312239 -0.503492 14 1 0 0.217630 -1.852367 -2.440645 15 1 0 -0.181002 -2.164259 -0.067721 16 1 0 -1.716187 -1.323371 -0.151586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084555 0.000000 3 H 1.083423 1.752203 0.000000 4 C 1.507521 2.142759 2.141424 0.000000 5 C 2.491267 3.325307 2.686431 1.316433 0.000000 6 H 2.739995 3.705103 2.542960 2.090626 1.072247 7 H 3.476615 4.213620 3.745907 2.093528 1.073876 8 H 2.206848 2.426092 3.042635 1.076096 2.073685 9 H 4.220401 5.230875 4.411037 3.998150 3.550775 10 C 3.308112 4.263038 3.672192 3.174462 3.037622 11 C 2.526638 3.452117 2.750937 2.994788 3.174392 12 H 3.432141 4.260301 4.047159 2.982595 2.980030 13 C 1.566306 2.172948 2.172231 2.526619 3.308134 14 H 3.071706 3.988191 2.922276 3.734831 3.757262 15 H 2.172870 2.458560 2.494701 3.452029 4.263034 16 H 2.172460 2.494925 3.054921 2.751000 3.672332 6 7 8 9 10 6 H 0.000000 7 H 1.822290 0.000000 8 H 3.040386 2.420241 0.000000 9 H 3.279608 3.913452 4.633459 0.000000 10 C 2.979664 3.551226 3.757428 1.073621 0.000000 11 C 2.982006 3.998500 3.734867 2.092481 1.316248 12 H 3.279145 3.280566 3.269148 1.822522 1.072370 13 C 3.431523 4.221170 3.071734 3.475876 2.491204 14 H 3.268459 4.633463 4.604882 2.418830 2.073538 15 H 4.259672 5.231547 3.988103 4.212805 3.325274 16 H 4.046754 4.412116 2.922339 3.745608 2.686434 11 12 13 14 15 11 C 0.000000 12 H 2.090879 0.000000 13 C 1.507545 2.740547 0.000000 14 H 1.076168 3.040600 2.206894 0.000000 15 H 2.142892 3.705617 1.084526 2.426304 0.000000 16 H 2.141584 2.543431 1.083715 3.042906 1.752404 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8447 H2-C1-C4=110.4507 H3-C1-C4=110.412 C1-C4-C5=123.675 C4-C5-H6=121.8087 C4-C5-H7=121.9611 H6-C5-H7=116.2295 C1-C4-H8=116.3402 C5-C4-H8=119.8269 C4-C5-H9=100.1296 H6-C5-H9= 66.7822 H7-C5-H9=101.7568 C4-C5-C10= 83.6617 H6-C5-C10= 76.701 H7-C5-C10=109.9952 H9-C5-C10= 16.5094 C5-C10-C11= 83.6611 C5-C10-H12= 76.7199 C11-C10-H12=121.8403 C10-C11-C13=123.6815 C10-C11-H14=119.8229 C13-C11-H14=116.3374 C11-C13-H15=110.4614 C11-C13-H16=110.4055 H15-C13-H16=107.8437 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752699 1.195740 -0.216313 2 1 0 -1.220295 2.103716 0.148644 3 1 0 -0.804315 1.207547 -1.298441 4 6 0 -1.460466 -0.017751 0.330611 5 6 0 -1.492295 -1.182292 -0.282436 6 1 0 -1.057612 -1.322351 -1.252564 7 1 0 -1.950078 -2.046204 0.161749 8 1 0 -1.892933 0.083107 1.310807 9 1 0 1.949905 -2.045377 -0.162654 10 6 0 1.492321 -1.182204 0.282555 11 6 0 1.460435 -0.017887 -0.330518 12 1 0 1.057932 -1.322726 1.252883 13 6 0 0.752707 1.195750 0.216199 14 1 0 1.892810 0.082796 -1.310851 15 1 0 1.220207 2.103728 -0.148787 16 1 0 0.804359 1.207620 1.298617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7023045 3.2507497 2.1840317 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0460820324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684540862 A.U. after 12 cycles Convg = 0.9488D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383356 0.000139959 -0.001463507 2 1 0.000258707 -0.000056077 -0.000132982 3 1 0.000294986 -0.000021067 -0.000422214 4 6 0.000711196 0.001472480 0.000975944 5 6 0.001233467 0.005504193 0.003664382 6 1 0.000222583 0.000552526 0.000078939 7 1 0.000215141 0.000584343 0.000524644 8 1 0.000034852 0.000000970 0.000220186 9 1 -0.000195664 -0.000752414 -0.000361841 10 6 -0.000881623 -0.006191445 -0.002275132 11 6 -0.000347629 -0.001883208 -0.000181164 12 1 -0.000201129 -0.000480429 -0.000333822 13 6 -0.001255585 0.000973931 -0.000453976 14 1 0.000036405 -0.000155834 0.000125905 15 1 -0.000261868 0.000043105 0.000105426 16 1 -0.000247194 0.000268966 -0.000070788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006191445 RMS 0.001476945 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000133( 1) 3 H 1 0.000410( 2) 2 -0.000530( 16) 4 C 1 -0.000307( 3) 3 -0.000591( 17) 2 0.000109( 30) 0 5 C 4 -0.001700( 4) 1 -0.007319( 18) 3 -0.000906( 31) 0 6 H 5 -0.000064( 5) 4 0.000569( 19) 1 -0.000908( 32) 0 7 H 5 0.000150( 6) 4 -0.000617( 20) 1 0.001274( 33) 0 8 H 4 0.000097( 7) 1 -0.000308( 21) 5 0.000240( 34) 0 9 H 5 0.000833( 8) 4 -0.001220( 22) 1 -0.000608( 35) 0 10 C 5 0.008638( 9) 4 0.000732( 23) 1 -0.000966( 36) 0 11 C 10 -0.001408( 10) 5 0.001175( 24) 4 0.009590( 37) 0 12 H 10 -0.000177( 11) 5 0.001177( 25) 4 0.000231( 38) 0 13 C 11 -0.000308( 12) 10 -0.006956( 26) 5 -0.000952( 39) 0 14 H 11 0.000046( 13) 10 0.000331( 27) 5 -0.000200( 40) 0 15 H 13 -0.000115( 14) 11 0.000338( 28) 10 -0.000390( 41) 0 16 H 13 0.000208( 15) 11 -0.000269( 29) 10 -0.000536( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009590162 RMS 0.002614959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 60 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38307 B2 0.00794 0.36955 B3 0.00761 0.01018 0.50905 B4 0.01159 0.00029 0.05094 0.60936 B5 0.00280 -0.00052 -0.00538 -0.02294 0.39669 B6 0.00012 -0.00096 0.00139 0.01809 0.00492 B7 0.00093 -0.00083 0.00826 0.00714 -0.00044 B8 -0.00049 0.00222 0.00224 -0.00220 -0.00323 B9 -0.00258 -0.00796 -0.03323 0.04990 0.01617 B10 0.00507 0.01000 -0.01444 0.00804 -0.00599 B11 -0.00062 0.00030 -0.00565 -0.00710 -0.00200 B12 -0.00137 0.00266 -0.03912 -0.02078 -0.00547 B13 -0.00001 -0.00060 0.00197 0.00312 0.00007 B14 0.00370 -0.00040 -0.00637 -0.00060 0.00075 B15 -0.00912 -0.00505 0.00858 0.00910 0.00021 A1 0.00465 0.02220 -0.02239 -0.03024 -0.00409 A2 -0.01247 0.01191 0.01499 -0.01593 0.00207 A3 0.01611 -0.02009 0.07464 0.17751 0.00470 A4 -0.00203 0.00118 0.00020 0.02732 0.00436 A5 0.00054 -0.00170 0.01257 0.03132 -0.01836 A6 -0.00150 0.00311 0.04119 -0.03736 -0.00366 A7 0.01546 0.03204 0.00375 -0.05370 -0.04201 A8 -0.00482 -0.04856 -0.06896 0.34503 0.10074 A9 -0.00434 -0.00836 -0.12197 0.13274 0.04425 A10 0.00263 0.00264 0.00701 -0.00543 -0.00227 A11 0.00033 -0.00582 -0.07535 0.00241 0.01618 A12 0.00088 -0.00213 -0.00076 0.00157 0.00092 A13 0.00363 0.00018 0.01530 -0.00537 -0.00168 A14 -0.00189 0.00214 0.00253 -0.00091 -0.00112 D1 0.00521 -0.00001 0.01280 -0.01796 0.00616 D2 -0.00682 0.01134 0.00025 -0.04471 -0.00727 D3 -0.00133 0.00137 -0.00993 0.01459 0.01429 D4 0.00055 0.00013 0.00547 -0.00597 -0.00710 D5 -0.00030 -0.00023 -0.00346 0.01010 0.00059 D6 -0.00538 -0.01119 0.00909 0.12473 0.01528 D7 0.00370 0.02151 0.02262 -0.01963 -0.00423 D8 -0.00324 0.02880 0.06867 -0.08310 -0.00418 D9 -0.00048 0.00490 -0.00306 0.00448 -0.00063 D10 0.00280 0.00537 -0.03104 0.01010 0.02590 D11 0.00109 -0.00132 0.00227 -0.00083 -0.00048 D12 0.00243 -0.00053 0.02713 0.02590 0.00326 D13 0.00313 0.00388 0.00671 -0.03596 -0.00596 B6 B7 B8 B9 B10 B6 0.39292 B7 0.00094 0.38786 B8 0.00002 -0.00307 0.15842 B9 -0.00424 0.00182 -0.07990 0.24487 B10 0.00774 0.00161 -0.00416 0.06394 0.60362 B11 0.00127 0.00024 0.00487 0.00486 0.00398 B12 0.00007 0.00080 0.00105 -0.03251 0.04544 B13 -0.00021 -0.00126 -0.00398 0.00411 0.00828 B14 0.00025 0.00038 -0.00081 0.00726 0.00322 B15 0.00005 0.00071 0.00535 -0.01607 0.00976 A1 -0.00094 0.00178 -0.00262 -0.00672 -0.00981 A2 -0.00148 0.00808 -0.00246 -0.00642 -0.00336 A3 0.01085 -0.02070 0.00946 0.07981 0.01212 A4 -0.02035 0.00484 -0.00223 -0.00803 -0.01211 A5 0.00163 -0.00188 -0.00087 -0.00720 -0.01138 A6 0.00078 0.00123 0.00092 -0.00358 -0.00027 A7 0.00216 0.00825 1.10384 -0.45509 -0.01636 A8 -0.01244 -0.01109 -1.05689 0.94277 0.16250 A9 -0.00563 -0.00750 0.05285 0.51588 0.25615 A10 0.00124 0.00155 0.00164 0.03980 -0.02837 A11 0.00120 0.00205 0.01098 0.08496 0.21304 A12 -0.00015 0.00057 -0.00139 0.00314 0.04182 A13 0.00015 0.00084 -0.00175 -0.00658 -0.01117 A14 0.00065 -0.00055 -0.00121 -0.00693 -0.00232 D1 0.00017 0.00054 0.00184 -0.00627 0.02343 D2 -0.00054 -0.00225 -0.00057 0.01268 -0.01330 D3 0.00884 0.00025 0.00525 -0.04185 0.00751 D4 -0.00873 -0.00141 -0.00470 0.02585 0.00230 D5 -0.00043 0.00568 -0.00092 -0.00001 0.00043 D6 -0.00168 -0.00630 -0.10093 0.06883 0.06262 D7 -0.00427 0.00326 0.12395 0.16602 -0.06335 D8 -0.00602 -0.00002 0.00104 -0.01799 -0.09051 D9 0.00074 -0.00079 -0.00623 -0.00114 0.03518 D10 -0.00974 -0.00332 0.03438 0.20421 0.10894 D11 -0.00021 0.00075 0.00795 -0.00873 0.00026 D12 0.00004 0.00097 0.00298 -0.00785 -0.01539 D13 -0.00088 -0.00022 -0.00486 0.01975 -0.03068 B11 B12 B13 B14 B15 B11 0.39721 B12 -0.00454 0.51614 B13 0.00046 0.00749 0.38695 B14 -0.00103 0.00021 0.00182 0.39088 B15 0.00016 0.00733 0.00023 0.00851 0.37518 A1 -0.00156 0.02168 -0.00046 -0.00128 0.00378 A2 -0.00303 0.00674 0.00087 -0.00250 0.00511 A3 0.00020 -0.08377 0.00437 0.00527 -0.00035 A4 0.00120 0.00386 -0.00127 0.00008 -0.00133 A5 -0.00105 0.00482 0.00006 -0.00039 -0.00084 A6 -0.00003 0.00004 -0.00011 -0.00055 0.00029 A7 0.00050 -0.00080 0.01835 0.00589 0.00894 A8 0.03430 -0.14864 -0.02388 0.02391 -0.01667 A9 0.04359 -0.08244 -0.01049 0.03886 -0.02571 A10 -0.01472 0.00858 -0.00176 0.00045 0.00057 A11 -0.00038 0.02875 -0.02063 0.01985 -0.01779 A12 0.00352 -0.04063 0.00209 0.00103 -0.00425 A13 -0.00245 0.04488 -0.00140 0.00004 -0.01108 A14 0.00231 0.04425 0.00484 -0.01748 0.00037 D1 -0.00216 0.02514 0.00164 0.00119 -0.00371 D2 0.00153 0.03686 -0.00191 0.00056 0.00042 D3 0.00092 -0.00730 -0.00148 -0.00014 -0.00124 D4 0.00214 0.00276 -0.00102 0.00087 0.00010 D5 0.00198 -0.00172 -0.00053 0.00024 0.00037 D6 -0.06506 0.02665 -0.01210 0.00089 -0.00009 D7 0.08879 -0.05924 0.00719 0.01456 -0.00280 D8 -0.01701 0.08636 -0.01204 -0.00331 0.01411 D9 -0.00023 -0.00332 0.00277 0.00034 0.00213 D10 0.02819 0.02803 -0.00143 0.01432 0.00205 D11 -0.00238 -0.00833 -0.00534 0.00018 -0.00048 D12 -0.00606 -0.00654 0.00236 0.00720 0.01291 D13 0.00205 0.00708 -0.00350 -0.01352 -0.00407 A1 A2 A3 A4 A5 A1 0.26050 A2 0.11663 0.28433 A3 -0.07234 -0.02237 0.79148 A4 -0.00006 0.00026 -0.03606 0.26675 A5 -0.00426 -0.00435 0.02100 0.09324 0.26347 A6 0.00485 0.02338 0.13727 -0.02190 0.00609 A7 0.00792 -0.00727 -0.00722 0.01565 0.01827 A8 -0.11477 -0.04197 0.76243 -0.03785 -0.04796 A9 -0.08133 -0.05714 0.49793 -0.03234 -0.04842 A10 -0.00411 -0.00408 0.01254 -0.00575 0.00160 A11 -0.01641 0.00685 0.13549 -0.01525 -0.01458 A12 -0.00019 0.00106 0.00483 -0.00138 -0.00001 A13 -0.00130 -0.00271 -0.01784 0.00067 0.00056 A14 -0.00001 0.00049 0.00798 -0.00084 -0.00053 D1 -0.02780 -0.05792 -0.07487 -0.00444 -0.00098 D2 0.03923 -0.03067 -0.14164 0.00065 0.00079 D3 0.00380 0.00328 -0.01263 -0.01220 -0.05019 D4 -0.00596 -0.00218 0.00487 0.04857 0.01810 D5 0.00463 -0.01094 -0.02941 -0.00478 0.00432 D6 0.00027 -0.00087 -0.06686 -0.00821 -0.01961 D7 -0.03660 -0.06016 0.27576 -0.02418 0.02331 D8 0.02446 -0.04257 -0.31961 0.01199 0.00777 D9 -0.00102 -0.00212 0.00563 -0.00121 0.00028 D10 -0.03000 -0.04513 0.04788 -0.01741 -0.02093 D11 0.00046 0.00114 -0.00048 0.00115 0.00025 D12 -0.00469 0.00028 0.00603 -0.00333 -0.00259 D13 0.00679 -0.00294 -0.06557 0.00574 0.00498 A6 A7 A8 A9 A10 A6 0.29822 A7 0.00295 11.53108 A8 -0.01118 -11.41696 14.44831 A9 -0.01182 0.03316 2.61358 3.19664 A10 -0.00104 -0.03452 0.08125 0.08483 0.19637 A11 -0.00518 0.08694 0.40764 0.76187 0.01163 A12 0.00028 -0.00783 0.01428 -0.00033 -0.00556 A13 0.00090 0.01836 -0.07790 -0.09321 -0.00137 A14 -0.00057 -0.00353 -0.03730 -0.03284 -0.00254 D1 -0.00096 -0.00098 -0.10865 -0.01119 0.00047 D2 0.00137 0.01594 -0.15914 -0.02290 -0.00233 D3 -0.00887 -0.00066 0.02677 -0.02838 -0.00815 D4 -0.00449 -0.01432 -0.00507 0.04101 -0.00627 D5 -0.02713 -0.00729 0.01239 0.00593 0.00046 D6 -0.00252 -0.60177 0.66093 -0.14504 0.11178 D7 -0.00139 0.73044 0.48792 1.35102 -0.07418 D8 0.00480 0.24936 -0.51780 -0.29202 0.04437 D9 0.00007 -0.13961 0.20069 0.00632 -0.00287 D10 -0.00368 0.08277 1.13851 1.31604 0.00970 D11 -0.00021 -0.02193 0.01313 -0.01421 -0.02656 D12 0.00051 0.01219 -0.03401 -0.11116 0.00204 D13 0.00147 0.00274 0.01784 -0.01514 0.00075 A11 A12 A13 A14 D1 A11 0.79467 A12 0.14392 0.29835 A13 -0.01245 0.00564 0.26243 A14 -0.01421 -0.02226 0.09006 0.26325 D1 0.00571 0.00028 -0.00185 0.00066 0.16035 D2 -0.06517 -0.00273 0.00327 -0.00224 0.10283 D3 -0.00669 -0.00120 0.00211 0.00272 -0.00021 D4 0.01010 0.00019 -0.00258 -0.00221 0.00203 D5 -0.00038 0.00037 -0.00009 -0.00077 0.01753 D6 0.00538 -0.01818 0.02185 -0.00686 -0.03731 D7 0.04272 0.01805 -0.04190 -0.03145 0.02603 D8 -0.29509 -0.03083 0.03382 -0.04415 0.04069 D9 0.00109 0.01775 0.00104 -0.00043 -0.00220 D10 0.18504 -0.02913 -0.01801 -0.05476 0.00742 D11 0.02838 0.02708 -0.00387 0.00445 -0.00095 D12 -0.08434 0.00538 -0.02199 -0.05110 0.00257 D13 -0.04613 0.00709 0.05560 0.01369 -0.00589 D2 D3 D4 D5 D6 D2 0.23004 D3 -0.00171 0.15186 D4 -0.00389 -0.03167 0.13663 D5 0.03675 -0.02002 -0.01540 0.09886 D6 0.01277 -0.00759 -0.00152 0.00579 2.51182 D7 0.11288 -0.09500 -0.04844 -0.00643 -2.44142 D8 0.20122 -0.00570 0.00006 -0.00351 0.55297 D9 0.00082 -0.00062 -0.00399 -0.00097 0.38947 D10 0.05171 -0.01277 0.01524 0.00119 0.06193 D11 0.00068 -0.00007 -0.00026 -0.00168 0.01200 D12 -0.00321 0.00022 0.00187 0.00021 -0.00280 D13 0.02185 0.00119 -0.00456 -0.00106 0.02098 D7 D8 D9 D10 D11 D7 3.52527 D8 -0.21437 1.02823 D9 -0.35788 -0.12128 0.27566 D10 0.69347 0.32997 0.03151 1.10620 D11 -0.01272 0.00303 0.00390 -0.06266 0.09912 D12 0.00272 0.04078 -0.00213 -0.00002 -0.01595 D13 0.04155 0.15767 0.00259 0.16320 -0.01841 D12 D13 D12 0.14543 D13 -0.04593 0.17566 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.48978 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 88 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04951 -0.00002 -0.00007 0.00003 -0.00004 2.04947 B2 2.04737 0.00050 0.00097 0.00020 0.00116 2.04854 B3 2.84880 0.00000 0.00000 0.00002 0.00002 2.84882 B4 2.48770 -0.00015 -0.00016 -0.00029 -0.00045 2.48725 B5 2.02625 0.00028 0.00059 -0.00003 0.00055 2.02681 B6 2.02933 -0.00007 -0.00019 0.00004 -0.00015 2.02918 B7 2.03353 0.00005 0.00002 0.00009 0.00011 2.03364 B8 6.70999 0.00020 0.00035 0.00036 0.00071 6.71071 B9 5.74027 0.00003 0.00003 0.00002 0.00005 5.74032 B10 2.48735 0.00000 0.00005 0.00003 0.00008 2.48743 B11 2.02648 0.00011 0.00028 -0.00003 0.00025 2.02674 B12 2.84885 -0.00002 0.00004 -0.00004 0.00000 2.84885 B13 2.03366 -0.00002 -0.00008 0.00004 -0.00005 2.03361 B14 2.04946 0.00002 0.00003 0.00001 0.00004 2.04950 B15 2.04792 0.00018 0.00036 0.00006 0.00042 2.04835 A1 1.88225 -0.00001 -0.00001 0.00004 0.00003 1.88227 A2 1.92705 -0.00004 -0.00003 -0.00007 -0.00010 1.92695 A3 2.15854 0.00003 0.00007 0.00001 0.00007 2.15861 A4 2.12596 0.00003 0.00001 0.00009 0.00010 2.12606 A5 2.12862 0.00006 0.00012 0.00013 0.00025 2.12888 A6 2.03052 -0.00003 -0.00008 -0.00005 -0.00012 2.03040 A7 1.74759 0.00017 0.00002 0.00002 0.00004 1.74763 A8 1.46017 -0.00004 0.00000 0.00001 0.00001 1.46018 A9 1.46016 0.00002 0.00000 -0.00003 -0.00004 1.46013 A10 1.33902 -0.00003 -0.00010 -0.00012 -0.00021 1.33880 A11 2.15865 -0.00004 -0.00005 -0.00004 -0.00008 2.15856 A12 2.09130 0.00002 0.00009 0.00004 0.00013 2.09144 A13 1.92792 0.00000 -0.00001 0.00002 0.00001 1.92793 A14 1.92694 0.00000 0.00001 0.00001 0.00002 1.92696 D1 2.10767 0.00005 0.00010 0.00020 0.00030 2.10797 D2 0.58550 -0.00001 -0.00005 -0.00012 -0.00017 0.58534 D3 -0.06563 -0.00001 0.00000 0.00006 0.00007 -0.06556 D4 3.07061 0.00001 -0.00001 -0.00001 -0.00001 3.07060 D5 3.06155 -0.00001 -0.00001 0.00002 0.00001 3.06155 D6 1.13644 0.00008 -0.00011 0.00038 0.00026 1.13670 D7 1.15693 -0.00002 0.00000 0.00007 0.00007 1.15700 D8 -0.94674 0.00002 -0.00003 -0.00004 -0.00007 -0.94681 D9 1.23251 -0.00008 -0.00024 -0.00028 -0.00052 1.23199 D10 1.15698 0.00002 -0.00001 0.00004 0.00003 1.15701 D11 -1.90181 0.00000 -0.00004 -0.00001 -0.00005 -1.90187 D12 -3.61745 0.00000 -0.00002 0.00000 -0.00002 -3.61747 D13 0.58543 -0.00002 -0.00004 -0.00006 -0.00011 0.58532 Item Value Threshold Pt 60 Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in energy=-4.997973D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084533( 1) 3 3 H 1 1.084038( 2) 2 107.846( 16) 4 4 C 1 1.507530( 3) 3 110.406( 17) 2 120.778( 30) 0 5 5 C 4 1.316195( 4) 1 123.679( 18) 3 33.537( 31) 0 6 6 H 5 1.072541( 5) 4 121.814( 19) 1 -3.756( 32) 0 7 7 H 5 1.073798( 6) 4 121.976( 20) 1 175.933( 33) 0 8 8 H 4 1.076155( 7) 1 116.333( 21) 5 175.414( 34) 0 9 9 H 5 3.551153( 8) 4 100.132( 22) 1 65.128( 35) 0 10 10 C 5 3.037649( 9) 4 83.662( 23) 1 66.291( 36) 0 11 11 C 10 1.316290( 10) 5 83.659( 24) 4 -54.248( 37) 0 12 12 H 10 1.072502( 11) 5 76.708( 25) 4 70.588( 38) 0 13 13 C 11 1.507544( 12) 10 123.677( 26) 5 66.292( 39) 0 14 14 H 11 1.076143( 13) 10 119.831( 27) 5 -108.969( 40) 0 15 15 H 13 1.084546( 14) 11 110.462( 28) 10 -207.266( 41) 0 16 16 H 13 1.083939( 15) 11 110.407( 29) 10 33.536( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084533 3 1 0 1.031876 0.000000 -0.332221 4 6 0 -0.721924 1.213923 -0.527128 5 6 0 -0.466225 1.765497 -1.694499 6 1 0 0.325443 1.411740 -2.325736 7 1 0 -1.040314 2.591004 -2.071332 8 1 0 -1.534376 1.584408 0.073515 9 1 0 -1.471886 -0.862495 -3.860828 10 6 0 -1.561283 -0.847225 -2.790783 11 6 0 -0.651203 -1.387902 -2.008452 12 1 0 -2.431712 -0.362128 -2.394177 13 6 0 -0.691182 -1.312474 -0.503327 14 1 0 0.217939 -1.852926 -2.440224 15 1 0 -0.180891 -2.164382 -0.067327 16 1 0 -1.716354 -1.323549 -0.151442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084533 0.000000 3 H 1.084038 1.752700 0.000000 4 C 1.507530 2.142950 2.141824 0.000000 5 C 2.491119 3.325261 2.686464 1.316195 0.000000 6 H 2.740067 3.705247 2.542864 2.090717 1.072541 7 H 3.476488 4.213672 3.745902 2.093392 1.073798 8 H 2.206821 2.426275 3.043126 1.076155 2.073551 9 H 4.220941 5.231342 4.411779 3.998439 3.551153 10 C 3.308151 4.263035 3.672437 3.174427 3.037649 11 C 2.526701 3.452085 2.751141 2.994798 3.174384 12 H 3.431682 4.259787 4.047128 2.982144 2.979845 13 C 1.566416 2.172929 2.172739 2.526696 3.308082 14 H 3.071730 3.988075 2.922243 3.734814 3.757283 15 H 2.172971 2.458465 2.495100 3.452112 4.262987 16 H 2.172692 2.495053 3.055689 2.751144 3.672336 6 7 8 9 10 6 H 0.000000 7 H 1.822273 0.000000 8 H 3.040583 2.420269 0.000000 9 H 3.280099 3.913465 4.633605 0.000000 10 C 2.979753 3.551118 3.757362 1.073882 0.000000 11 C 2.982030 3.998382 3.734864 2.093053 1.316290 12 H 3.279207 3.280428 3.268596 1.822827 1.072502 13 C 3.431624 4.221099 3.071750 3.476319 2.491182 14 H 3.268441 4.633335 4.604862 2.419624 2.073633 15 H 4.259746 5.231476 3.988130 4.213340 3.325296 16 H 4.047011 4.412112 2.922317 3.745915 2.686456 11 12 13 14 15 11 C 0.000000 12 H 2.090743 0.000000 13 C 1.507544 2.740058 0.000000 14 H 1.076143 3.040600 2.206844 0.000000 15 H 2.142914 3.705205 1.084546 2.426255 0.000000 16 H 2.141768 2.542819 1.083939 3.043066 1.752634 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8464 H2-C1-C4=110.4667 H3-C1-C4=110.4063 C1-C4-C5=123.6793 C4-C5-H6=121.8145 C4-C5-H7=121.9756 H6-C5-H7=116.2093 C1-C4-H8=116.3332 C5-C4-H8=119.8297 C4-C5-H9=100.1319 H6-C5-H9= 66.7908 H7-C5-H9=101.7379 C4-C5-C10= 83.6623 H6-C5-C10= 76.7025 H7-C5-C10=109.9894 H9-C5-C10= 16.5103 C5-C10-C11= 83.659 C5-C10-H12= 76.7077 C11-C10-H12=121.8118 C10-C11-C13=123.6766 C10-C11-H14=119.8306 C13-C11-H14=116.3349 C11-C13-H15=110.4621 C11-C13-H16=110.4069 H15-C13-H16=107.8466 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752801 1.195713 -0.216238 2 1 0 -1.220224 2.103767 0.148679 3 1 0 -0.804445 1.207460 -1.298981 4 6 0 -1.460453 -0.017888 0.330615 5 6 0 -1.492307 -1.182192 -0.282371 6 1 0 -1.057575 -1.322352 -1.252787 7 1 0 -1.949915 -2.046223 0.161574 8 1 0 -1.892835 0.082970 1.310913 9 1 0 1.950132 -2.045827 -0.162222 10 6 0 1.492358 -1.182181 0.282504 11 6 0 1.460434 -0.017845 -0.330619 12 1 0 1.057729 -1.322209 1.252943 13 6 0 0.752733 1.195749 0.216226 14 1 0 1.892750 0.082962 -1.310937 15 1 0 1.220183 2.103779 -0.148757 16 1 0 0.804409 1.207543 1.298868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7023363 3.2506306 2.1840402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0417181789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684541331 A.U. after 7 cycles Convg = 0.9896D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753305 0.000078761 -0.001637467 2 1 0.000262926 -0.000025680 -0.000127318 3 1 -0.000111346 -0.000028603 -0.000280776 4 6 0.000625473 0.001351338 0.001295240 5 6 0.001491678 0.005524725 0.003249923 6 1 0.000073706 0.000610819 0.000222342 7 1 0.000167353 0.000629795 0.000524849 8 1 0.000062854 -0.000008027 0.000197023 9 1 -0.000167823 -0.000757118 -0.000151072 10 6 -0.000956118 -0.006163688 -0.002330060 11 6 -0.000383669 -0.001874307 -0.000248290 12 1 -0.000141253 -0.000517580 -0.000402970 13 6 -0.001350804 0.001020053 -0.000402213 14 1 0.000046358 -0.000165297 0.000110990 15 1 -0.000275999 0.000056942 0.000100022 16 1 -0.000096640 0.000267867 -0.000120224 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163688 RMS 0.001473325 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000127( 1) 3 H 1 -0.000020( 2) 2 -0.000539( 16) 4 C 1 -0.000302( 3) 3 -0.000555( 17) 2 0.000050( 30) 0 5 C 4 -0.001373( 4) 1 -0.007268( 18) 3 -0.000934( 31) 0 6 H 5 -0.000278( 5) 4 0.000524( 19) 1 -0.000918( 32) 0 7 H 5 0.000211( 6) 4 -0.000671( 20) 1 0.001272( 33) 0 8 H 4 0.000060( 7) 1 -0.000299( 21) 5 0.000242( 34) 0 9 H 5 0.000700( 8) 4 -0.002311( 22) 1 -0.000826( 35) 0 10 C 5 0.008671( 9) 4 0.001678( 23) 1 -0.000866( 36) 0 11 C 10 -0.001472( 10) 5 0.001007( 24) 4 0.009357( 37) 0 12 H 10 -0.000268( 11) 5 0.001207( 25) 4 0.000301( 38) 0 13 C 11 -0.000309( 12) 10 -0.006947( 26) 5 -0.001125( 39) 0 14 H 11 0.000064( 13) 10 0.000314( 27) 5 -0.000207( 40) 0 15 H 13 -0.000134( 14) 11 0.000343( 28) 10 -0.000399( 41) 0 16 H 13 0.000050( 15) 11 -0.000265( 29) 10 -0.000530( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009356855 RMS 0.002617638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 60 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38299 B2 0.01000 0.35960 B3 0.00772 0.00474 0.50901 B4 0.01107 -0.03542 0.05427 0.65876 B5 0.00403 -0.01445 -0.00825 -0.03605 0.38486 B6 -0.00023 0.00298 0.00219 0.02177 0.00826 B7 0.00108 -0.00085 0.00781 0.00362 -0.00118 B8 0.00016 -0.00165 0.00054 -0.01283 -0.00797 B9 -0.00317 0.01077 -0.03247 0.04342 0.02708 B10 0.00528 0.01220 -0.01519 0.00081 -0.00606 B11 -0.00008 -0.00616 -0.00689 -0.01243 -0.00733 B12 -0.00137 0.00278 -0.03913 -0.02092 -0.00542 B13 -0.00013 0.00117 0.00222 0.00393 0.00140 B14 0.00379 -0.00082 -0.00661 -0.00226 0.00013 B15 -0.00840 -0.00740 0.00660 -0.00473 -0.00419 A1 0.00469 0.02205 -0.02249 -0.03099 -0.00434 A2 -0.01249 0.00654 0.01532 -0.00981 -0.00017 A3 0.01595 -0.02231 0.07522 0.18349 0.00449 A4 -0.00188 0.00302 -0.00033 0.02205 0.00447 A5 0.00069 0.00166 0.01198 0.02450 -0.01758 A6 -0.00156 0.00439 0.04133 -0.03718 -0.00278 A7 0.02104 -0.00841 -0.01034 -0.13647 -0.08565 A8 -0.01094 0.03943 -0.05576 0.38955 0.16755 A9 -0.00501 0.04879 -0.12295 0.08737 0.07222 A10 0.00258 -0.00056 0.00732 -0.00093 -0.00344 A11 0.00041 -0.01067 -0.07534 0.00571 0.01369 A12 0.00093 -0.00157 -0.00096 -0.00031 0.00089 A13 0.00362 -0.00061 0.01535 -0.00443 -0.00200 A14 -0.00182 -0.00156 0.00251 0.00139 -0.00306 D1 0.00523 0.00941 0.01225 -0.02844 0.01015 D2 -0.00678 0.01445 -0.00003 -0.04894 -0.00612 D3 -0.00143 0.00724 -0.00994 0.01063 0.01731 D4 0.00058 -0.00078 0.00543 -0.00569 -0.00764 D5 -0.00029 -0.00077 -0.00344 0.01056 0.00033 D6 -0.00611 0.05731 0.00770 0.06880 0.04848 D7 0.00414 -0.01434 0.02317 0.00824 -0.02190 D8 -0.00271 0.04787 0.06618 -0.11505 0.00166 D9 -0.00071 0.00219 -0.00226 0.01252 -0.00074 D10 0.00249 0.04841 -0.03235 -0.02848 0.04605 D11 0.00110 -0.00051 0.00220 -0.00192 -0.00017 D12 0.00244 0.00071 0.02704 0.02435 0.00374 D13 0.00311 0.00410 0.00678 -0.03557 -0.00573 B6 B7 B8 B9 B10 B6 0.39197 B7 0.00115 0.38793 B8 0.00136 -0.00314 0.15697 B9 -0.00732 0.00329 -0.07396 0.24020 B10 0.00776 0.00191 -0.00358 0.06607 0.60442 B11 0.00278 -0.00012 0.00269 0.00961 0.00388 B12 0.00005 0.00081 0.00109 -0.03250 0.04546 B13 -0.00059 -0.00114 -0.00339 0.00308 0.00836 B14 0.00042 0.00038 -0.00097 0.00811 0.00333 B15 0.00130 0.00081 0.00434 -0.00941 0.01074 A1 -0.00086 0.00178 -0.00268 -0.00636 -0.00976 A2 -0.00085 0.00757 -0.00408 -0.00685 -0.00434 A3 0.01091 -0.02098 0.00885 0.07820 0.01142 A4 -0.02038 0.00508 -0.00173 -0.00656 -0.01151 A5 0.00141 -0.00151 0.00009 -0.00569 -0.01052 A6 0.00053 0.00132 0.00133 -0.00415 -0.00018 A7 0.01453 0.00696 1.08925 -0.40485 -0.01274 A8 -0.03133 -0.00565 -1.02764 0.88972 0.16618 A9 -0.01350 -0.00252 0.07049 0.51226 0.26486 A10 0.00156 0.00123 0.00068 0.03919 -0.02903 A11 0.00190 0.00164 0.00947 0.08549 0.21235 A12 -0.00015 0.00064 -0.00125 0.00370 0.04202 A13 0.00024 0.00077 -0.00199 -0.00666 -0.01131 A14 0.00120 -0.00086 -0.00237 -0.00643 -0.00283 D1 -0.00095 0.00141 0.00469 -0.00563 0.02512 D2 -0.00086 -0.00194 0.00036 0.01322 -0.01267 D3 0.00799 0.00075 0.00707 -0.04251 0.00834 D4 -0.00858 -0.00148 -0.00499 0.02609 0.00220 D5 -0.00035 0.00564 -0.00109 0.00001 0.00034 D6 -0.01103 -0.00030 -0.07982 0.06513 0.07319 D7 0.00070 0.00015 0.11288 0.16853 -0.06877 D8 -0.00765 0.00197 0.00661 -0.01222 -0.08617 D9 0.00076 -0.00114 -0.00696 -0.00341 0.03427 D10 -0.01542 0.00052 0.04758 0.20332 0.11587 D11 -0.00029 0.00082 0.00819 -0.00860 0.00042 D12 -0.00009 0.00109 0.00335 -0.00769 -0.01515 D13 -0.00094 -0.00021 -0.00478 0.01950 -0.03069 B11 B12 B13 B14 B15 B11 0.39481 B12 -0.00452 0.51614 B13 0.00105 0.00748 0.38681 B14 -0.00131 0.00022 0.00190 0.39086 B15 -0.00191 0.00737 0.00081 0.00841 0.37479 A1 -0.00168 0.02168 -0.00043 -0.00129 0.00375 A2 -0.00397 0.00672 0.00103 -0.00274 0.00307 A3 0.00016 -0.08379 0.00433 0.00517 -0.00130 A4 0.00120 0.00388 -0.00123 0.00016 -0.00054 A5 -0.00077 0.00484 0.00005 -0.00023 0.00053 A6 0.00036 0.00003 -0.00020 -0.00049 0.00072 A7 -0.01947 -0.00051 0.02360 0.00414 -0.00249 A8 0.06413 -0.14884 -0.03108 0.02783 0.01233 A9 0.05550 -0.08233 -0.01284 0.04148 -0.00460 A10 -0.01519 0.00857 -0.00169 0.00030 -0.00067 A11 -0.00145 0.02874 -0.02042 0.01963 -0.01956 A12 0.00349 -0.04062 0.00211 0.00106 -0.00400 A13 -0.00259 0.04488 -0.00138 0.00000 -0.01138 A14 0.00147 0.04424 0.00501 -0.01765 -0.00098 D1 -0.00049 0.02517 0.00135 0.00162 -0.00013 D2 0.00200 0.03687 -0.00198 0.00070 0.00162 D3 0.00222 -0.00729 -0.00174 0.00012 0.00090 D4 0.00191 0.00276 -0.00097 0.00083 -0.00022 D5 0.00186 -0.00172 -0.00051 0.00021 0.00016 D6 -0.05094 0.02679 -0.01487 0.00402 0.02525 D7 0.08126 -0.05931 0.00868 0.01292 -0.01602 D8 -0.01472 0.08645 -0.01230 -0.00242 0.02166 D9 -0.00021 -0.00335 0.00270 0.00021 0.00095 D10 0.03672 0.02813 -0.00307 0.01629 0.01808 D11 -0.00226 -0.00833 -0.00535 0.00021 -0.00017 D12 -0.00586 -0.00653 0.00233 0.00725 0.01338 D13 0.00215 0.00708 -0.00353 -0.01351 -0.00400 A1 A2 A3 A4 A5 A1 0.26049 A2 0.11652 0.28506 A3 -0.07239 -0.02158 0.79208 A4 -0.00002 -0.00044 -0.03658 0.26720 A5 -0.00419 -0.00523 0.02027 0.09388 0.26434 A6 0.00487 0.02344 0.13721 -0.02184 0.00612 A7 0.00724 -0.02017 -0.01134 0.01896 0.02529 A8 -0.11313 -0.03328 0.76074 -0.03598 -0.04882 A9 -0.08018 -0.06212 0.49100 -0.02615 -0.04108 A10 -0.00418 -0.00352 0.01308 -0.00622 0.00098 A11 -0.01650 0.00720 0.13603 -0.01574 -0.01514 A12 -0.00018 0.00081 0.00465 -0.00123 0.00021 A13 -0.00132 -0.00260 -0.01772 0.00056 0.00042 A14 -0.00009 0.00072 0.00838 -0.00120 -0.00094 D1 -0.02760 -0.05917 -0.07625 -0.00322 0.00054 D2 0.03929 -0.03120 -0.14215 0.00111 0.00138 D3 0.00392 0.00287 -0.01329 -0.01161 -0.04951 D4 -0.00598 -0.00216 0.00494 0.04850 0.01803 D5 0.00462 -0.01089 -0.02934 -0.00484 0.00425 D6 0.00165 -0.00705 -0.07529 -0.00069 -0.01066 D7 -0.03732 -0.05712 0.28006 -0.02802 0.01877 D8 0.02486 -0.04663 -0.32325 0.01518 0.01200 D9 -0.00108 -0.00104 0.00642 -0.00190 -0.00070 D10 -0.02913 -0.04950 0.04231 -0.01246 -0.01494 D11 0.00048 0.00101 -0.00061 0.00126 0.00040 D12 -0.00467 0.00009 0.00583 -0.00315 -0.00237 D13 0.00680 -0.00288 -0.06555 0.00573 0.00495 A6 A7 A8 A9 A10 A6 0.29816 A7 0.00659 11.38861 A8 -0.01575 -11.15462 14.08464 A9 -0.01295 0.17746 2.49086 3.22172 A10 -0.00103 -0.04193 0.08515 0.08067 0.19678 A11 -0.00507 0.07451 0.41888 0.76051 0.01193 A12 0.00031 -0.00693 0.01527 0.00194 -0.00573 A13 0.00091 0.01647 -0.07668 -0.09401 -0.00129 A14 -0.00048 -0.01312 -0.02835 -0.03355 -0.00233 D1 -0.00107 0.02177 -0.12432 -0.00283 -0.00049 D2 0.00135 0.02316 -0.16312 -0.01905 -0.00271 D3 -0.00900 0.01440 0.01312 -0.02679 -0.00851 D4 -0.00446 -0.01678 -0.00244 0.04122 -0.00625 D5 -0.02712 -0.00866 0.01352 0.00566 0.00050 D6 -0.00384 -0.42937 0.51622 -0.11279 0.10664 D7 -0.00066 0.63972 0.56578 1.33611 -0.07162 D8 0.00484 0.29161 -0.53306 -0.25993 0.04147 D9 -0.00002 -0.14440 0.19753 -0.00317 -0.00214 D10 -0.00442 0.18990 1.05282 1.34116 0.00617 D11 -0.00021 -0.02004 0.01206 -0.01323 -0.02666 D12 0.00050 0.01511 -0.03580 -0.10982 0.00190 D13 0.00145 0.00350 0.01649 -0.01585 0.00078 A11 A12 A13 A14 D1 A11 0.79472 A12 0.14374 0.29841 A13 -0.01240 0.00561 0.26245 A14 -0.01420 -0.02239 0.09010 0.26324 D1 0.00514 0.00072 -0.00204 0.00028 0.16248 D2 -0.06545 -0.00257 0.00319 -0.00243 0.10372 D3 -0.00674 -0.00098 0.00204 0.00271 0.00047 D4 0.01007 0.00016 -0.00257 -0.00223 0.00200 D5 -0.00036 0.00035 -0.00008 -0.00076 0.01744 D6 0.00358 -0.01543 0.02087 -0.00785 -0.02691 D7 0.04350 0.01664 -0.04142 -0.03106 0.02093 D8 -0.29750 -0.02971 0.03320 -0.04586 0.04767 D9 0.00184 0.01752 0.00120 0.00012 -0.00406 D10 0.18350 -0.02733 -0.01870 -0.05568 0.01481 D11 0.02831 0.02712 -0.00389 0.00440 -0.00072 D12 -0.08444 0.00544 -0.02202 -0.05116 0.00290 D13 -0.04607 0.00709 0.05561 0.01373 -0.00600 D2 D3 D4 D5 D6 D2 0.23040 D3 -0.00138 0.15193 D4 -0.00391 -0.03163 0.13661 D5 0.03671 -0.02004 -0.01540 0.09886 D6 0.01752 -0.00547 -0.00129 0.00544 2.55312 D7 0.11051 -0.09592 -0.04859 -0.00627 -2.46067 D8 0.20395 -0.00280 -0.00021 -0.00384 0.59230 D9 0.00012 -0.00152 -0.00389 -0.00088 0.37795 D10 0.05499 -0.01095 0.01531 0.00092 0.09372 D11 0.00077 0.00002 -0.00027 -0.00169 0.01321 D12 -0.00308 0.00034 0.00186 0.00019 -0.00113 D13 0.02181 0.00112 -0.00455 -0.00105 0.02014 D7 D8 D9 D10 D11 D7 3.53411 D8 -0.23416 1.04844 D9 -0.35199 -0.12613 0.27670 D10 0.67834 0.35663 0.02392 1.12991 D11 -0.01332 0.00374 0.00372 -0.06182 0.09914 D12 0.00190 0.04180 -0.00239 0.00114 -0.01592 D13 0.04199 0.15748 0.00261 0.16268 -0.01841 D12 D13 D12 0.14547 D13 -0.04594 0.17566 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.93491 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 88 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04947 0.00000 0.00001 -0.00002 -0.00001 2.04946 B2 2.04854 -0.00001 -0.00024 0.00024 0.00000 2.04853 B3 2.84882 0.00000 0.00000 -0.00001 -0.00001 2.84881 B4 2.48725 0.00004 0.00009 0.00002 0.00011 2.48736 B5 2.02681 0.00001 -0.00011 0.00017 0.00006 2.02686 B6 2.02918 -0.00001 0.00003 -0.00005 -0.00002 2.02916 B7 2.03364 -0.00001 -0.00002 0.00001 -0.00001 2.03363 B8 6.71071 0.00000 -0.00015 0.00011 -0.00004 6.71067 B9 5.74032 0.00000 -0.00001 -0.00001 -0.00002 5.74030 B10 2.48743 0.00000 -0.00002 0.00001 0.00000 2.48743 B11 2.02674 0.00001 -0.00005 0.00007 0.00002 2.02675 B12 2.84885 0.00000 0.00000 -0.00001 -0.00001 2.84884 B13 2.03361 0.00000 0.00001 -0.00002 -0.00001 2.03361 B14 2.04950 0.00000 -0.00001 0.00001 0.00000 2.04950 B15 2.04835 -0.00001 -0.00009 0.00008 -0.00001 2.04834 A1 1.88227 0.00000 -0.00001 -0.00002 -0.00003 1.88225 A2 1.92695 0.00001 0.00002 -0.00001 0.00001 1.92696 A3 2.15861 0.00000 -0.00002 0.00000 -0.00001 2.15860 A4 2.12606 -0.00001 -0.00002 -0.00001 -0.00003 2.12603 A5 2.12888 -0.00001 -0.00005 0.00001 -0.00004 2.12884 A6 2.03040 0.00001 0.00003 0.00000 0.00002 2.03042 A7 1.74763 0.00000 -0.00001 0.00002 0.00001 1.74764 A8 1.46018 -0.00001 0.00000 0.00001 0.00001 1.46019 A9 1.46013 0.00000 0.00001 0.00000 0.00001 1.46014 A10 1.33880 0.00001 0.00004 -0.00001 0.00004 1.33884 A11 2.15856 0.00000 0.00002 -0.00001 0.00001 2.15857 A12 2.09144 0.00000 -0.00003 0.00002 -0.00001 2.09143 A13 1.92793 0.00000 0.00000 0.00000 0.00000 1.92792 A14 1.92696 0.00000 0.00000 0.00001 0.00000 1.92697 D1 2.10797 -0.00002 -0.00006 -0.00006 -0.00013 2.10785 D2 0.58534 0.00000 0.00003 0.00005 0.00008 0.58542 D3 -0.06556 -0.00001 -0.00001 -0.00010 -0.00012 -0.06568 D4 3.07060 0.00000 0.00000 -0.00001 -0.00001 3.07060 D5 3.06155 0.00000 0.00000 -0.00005 -0.00005 3.06150 D6 1.13670 -0.00003 -0.00005 -0.00004 -0.00009 1.13661 D7 1.15700 0.00000 -0.00002 -0.00003 -0.00004 1.15695 D8 -0.94681 0.00000 0.00001 0.00000 0.00002 -0.94679 D9 1.23199 0.00001 0.00011 -0.00004 0.00006 1.23205 D10 1.15701 -0.00001 -0.00001 -0.00001 -0.00002 1.15700 D11 -1.90187 0.00000 0.00001 -0.00001 0.00000 -1.90186 D12 -3.61747 0.00000 0.00000 -0.00002 -0.00001 -3.61748 D13 0.58532 0.00000 0.00002 0.00001 0.00004 0.58536 Item Value Threshold Pt 60 Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in energy=-6.274089D-09 Optimization completed. -- Optimized point # 60 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0845 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0 ! ! B3 1.5075 -DE/DX = -0.0003 ! ! B4 1.3163 -DE/DX = -0.0014 ! ! B5 1.0726 -DE/DX = -0.0003 ! ! B6 1.0738 -DE/DX = 0.0002 ! ! B7 1.0762 -DE/DX = 0.0001 ! ! B8 3.5511 -DE/DX = 0.0007 ! ! B9 3.0376 -DE/DX = 0.0087 ! ! B10 1.3163 -DE/DX = -0.0015 ! ! B11 1.0725 -DE/DX = -0.0003 ! ! B12 1.5075 -DE/DX = -0.0003 ! ! B13 1.0761 -DE/DX = 0.0001 ! ! B14 1.0845 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0 ! ! A1 107.8447 -DE/DX = -0.0005 ! ! A2 110.4067 -DE/DX = -0.0006 ! ! A3 123.6785 -DE/DX = -0.0073 ! ! A4 121.8125 -DE/DX = 0.0005 ! ! A5 121.9734 -DE/DX = -0.0007 ! ! A6 116.3344 -DE/DX = -0.0003 ! ! A7 100.1326 -DE/DX = -0.0023 ! ! A8 83.6627 -DE/DX = 0.0017 ! ! A9 83.6597 -DE/DX = 0.001 ! ! A10 76.7099 -DE/DX = 0.0012 ! ! A11 123.677 -DE/DX = -0.0069 ! ! A12 119.8299 -DE/DX = 0.0003 ! ! A13 110.4619 -DE/DX = 0.0003 ! ! A14 110.407 -DE/DX = -0.0003 ! ! D1 120.7707 -DE/DX = 0.0001 ! ! D2 33.5422 -DE/DX = -0.0009 ! ! D3 -3.763 -DE/DX = -0.0009 ! ! D4 175.9323 -DE/DX = 0.0013 ! ! D5 175.411 -DE/DX = 0.0002 ! ! D6 65.1229 -DE/DX = -0.0008 ! ! D7 66.2886 -DE/DX = -0.0009 ! ! D8 -54.2472 -DE/DX = 0.0094 ! ! D9 70.5913 -DE/DX = 0.0003 ! ! D10 66.2909 -DE/DX = -0.0011 ! ! D11 -108.9687 -DE/DX = -0.0002 ! ! D12 -207.2663 -DE/DX = -0.0004 ! ! D13 33.5385 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.55910 NET REACTION COORDINATE UP TO THIS POINT = 5.99397 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084685( 1) 3 3 H 1 1.082109( 2) 2 107.835( 16) 4 4 C 1 1.507598( 3) 3 110.405( 17) 2 120.695( 30) 0 5 5 C 4 1.316556( 4) 1 123.699( 18) 3 33.237( 31) 0 6 6 H 5 1.071706( 5) 4 121.801( 19) 1 -3.629( 32) 0 7 7 H 5 1.074035( 6) 4 121.951( 20) 1 176.060( 33) 0 8 8 H 4 1.076139( 7) 1 116.331( 21) 5 175.540( 34) 0 9 9 H 5 3.570747( 8) 4 99.760( 22) 1 65.098( 35) 0 10 10 C 5 3.054770( 9) 4 83.422( 23) 1 66.268( 36) 0 11 11 C 10 1.316117( 10) 5 83.421( 24) 4 -54.152( 37) 0 12 12 H 10 1.072094( 11) 5 76.729( 25) 4 70.804( 38) 0 13 13 C 11 1.507558( 12) 10 123.722( 26) 5 66.274( 39) 0 14 14 H 11 1.076357( 13) 10 119.810( 27) 5 -109.116( 40) 0 15 15 H 13 1.084549( 14) 11 110.433( 28) 10 -207.620( 41) 0 16 16 H 13 1.083209( 15) 11 110.397( 29) 10 33.227( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084685 3 1 0 1.030106 0.000000 -0.331424 4 6 0 -0.721286 1.215027 -0.525649 5 6 0 -0.461414 1.771933 -1.689970 6 1 0 0.331620 1.420782 -2.319528 7 1 0 -1.034271 2.599582 -2.064650 8 1 0 -1.535545 1.583292 0.073884 9 1 0 -1.463439 -0.876755 -3.864971 10 6 0 -1.554853 -0.857298 -2.795933 11 6 0 -0.646011 -1.391492 -2.008020 12 1 0 -2.427754 -0.372612 -2.405410 13 6 0 -0.691677 -1.311730 -0.503266 14 1 0 0.225889 -1.856249 -2.435029 15 1 0 -0.184759 -2.163663 -0.063390 16 1 0 -1.717577 -1.320469 -0.155712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084685 0.000000 3 H 1.082109 1.751138 0.000000 4 C 1.507598 2.142363 2.140417 0.000000 5 C 2.491716 3.324359 2.685149 1.316556 0.000000 6 H 2.740220 3.703682 2.541468 2.090202 1.071706 7 H 3.477114 4.212582 3.744802 2.093675 1.074035 8 H 2.206846 2.426197 3.041981 1.076139 2.073770 9 H 4.224731 5.235403 4.412756 4.009665 3.570747 10 C 3.312065 4.267520 3.672979 3.184895 3.054770 11 C 2.526999 3.452304 2.748925 2.999505 3.184727 12 H 3.437853 4.267739 4.049327 2.994350 2.996234 13 C 1.565991 2.172703 2.171336 2.527030 3.312139 14 H 3.070187 3.985608 2.918488 3.738396 3.767121 15 H 2.172462 2.456349 2.495832 3.452115 4.267460 16 H 2.172086 2.496456 3.053567 2.749217 3.673533 6 7 8 9 10 6 H 0.000000 7 H 1.822138 0.000000 8 H 3.039923 2.420216 0.000000 9 H 3.299895 3.938306 4.644525 0.000000 10 C 2.995896 3.571526 3.767321 1.073115 0.000000 11 C 2.993607 4.010314 3.738306 2.093182 1.316117 12 H 3.292079 3.300280 3.281539 1.820544 1.072094 13 C 3.436941 4.225357 3.070239 3.476475 2.491567 14 H 3.280770 4.645386 4.607356 2.420325 2.073450 15 H 4.266738 5.235954 3.985366 4.212265 3.324235 16 H 4.049168 4.413360 2.918506 3.744339 2.685475 11 12 13 14 15 11 C 0.000000 12 H 2.090609 0.000000 13 C 1.507558 2.741179 0.000000 14 H 1.076357 3.040375 2.206838 0.000000 15 H 2.142565 3.704585 1.084549 2.426480 0.000000 16 H 2.141108 2.542426 1.083209 3.042927 1.751865 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.835 H2-C1-C4=110.4058 H3-C1-C4=110.405 C1-C4-C5=123.6987 C4-C5-H6=121.8011 C4-C5-H7=121.9513 H6-C5-H7=116.247 C1-C4-H8=116.3311 C5-C4-H8=119.821 C4-C5-H9= 99.7599 H6-C5-H9= 66.8455 H7-C5-H9=102.0897 C4-C5-C10= 83.4224 H6-C5-C10= 76.7135 H7-C5-C10=110.2449 H9-C5-C10= 16.3791 C5-C10-C11= 83.4208 C5-C10-H12= 76.7291 C11-C10-H12=121.8484 C10-C11-C13=123.7217 C10-C11-H14=119.8105 C13-C11-H14=116.3185 C11-C13-H15=110.4329 C11-C13-H16=110.3969 H15-C13-H16=107.8303 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752279 1.194125 -0.217247 2 1 0 -1.219746 2.103342 0.145162 3 1 0 -0.802926 1.203533 -1.298129 4 6 0 -1.462649 -0.017015 0.331722 5 6 0 -1.501198 -1.181516 -0.281281 6 1 0 -1.068903 -1.323550 -1.251591 7 1 0 -1.962609 -2.043181 0.163898 8 1 0 -1.893122 0.085913 1.312627 9 1 0 1.962106 -2.042776 -0.163012 10 6 0 1.501380 -1.181281 0.280987 11 6 0 1.462588 -0.017074 -0.331616 12 1 0 1.069245 -1.324463 1.251628 13 6 0 0.752263 1.194145 0.217125 14 1 0 1.893046 0.085905 -1.312761 15 1 0 1.219396 2.103455 -0.145076 16 1 0 0.802882 1.203525 1.299111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7095505 3.2313451 2.1770408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9066167589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684862900 A.U. after 9 cycles Convg = 0.6078D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481399 0.000153199 -0.001055785 2 1 0.000240232 -0.000074386 -0.000181039 3 1 0.001173371 -0.000042752 -0.000724234 4 6 0.000691418 0.001500987 0.000753498 5 6 0.000717375 0.005436606 0.003932907 6 1 0.000549207 0.000388428 -0.000204621 7 1 0.000265051 0.000453448 0.000542978 8 1 0.000048304 -0.000026848 0.000202511 9 1 0.000133793 -0.000857683 -0.000699131 10 6 -0.001045263 -0.005832462 -0.002009904 11 6 -0.000093618 -0.001932153 -0.000321839 12 1 -0.000398825 -0.000361905 -0.000052065 13 6 -0.000920882 0.000982945 -0.000502934 14 1 -0.000052383 -0.000101156 0.000185596 15 1 -0.000242285 0.000026438 0.000085387 16 1 -0.000584097 0.000287292 0.000048675 ------------------------------------------------------------------- Cartesian Forces: Max 0.005832462 RMS 0.001446648 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000181( 1) 3 H 1 0.001339( 2) 2 -0.000492( 16) 4 C 1 -0.000267( 3) 3 -0.000561( 17) 2 0.000145( 30) 0 5 C 4 -0.001858( 4) 1 -0.007190( 18) 3 -0.000910( 31) 0 6 H 5 0.000399( 5) 4 0.000580( 19) 1 -0.000866( 32) 0 7 H 5 0.000019( 6) 4 -0.000588( 20) 1 0.001201( 33) 0 8 H 4 0.000067( 7) 1 -0.000329( 21) 5 0.000211( 34) 0 9 H 5 0.001025( 8) 4 0.000741( 22) 1 -0.002826( 35) 0 10 C 5 0.008089( 9) 4 -0.001467( 23) 1 0.001249( 36) 0 11 C 10 -0.001311( 10) 5 0.001004( 24) 4 0.009189( 37) 0 12 H 10 0.000142( 11) 5 0.001053( 25) 4 -0.000100( 38) 0 13 C 11 -0.000247( 12) 10 -0.006866( 26) 5 -0.001031( 39) 0 14 H 11 -0.000072( 13) 10 0.000356( 27) 5 -0.000189( 40) 0 15 H 13 -0.000099( 14) 11 0.000281( 28) 10 -0.000374( 41) 0 16 H 13 0.000566( 15) 11 -0.000253( 29) 10 -0.000575( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009189266 RMS 0.002573041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 61 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38299 B2 0.01000 0.35960 B3 0.00772 0.00474 0.50901 B4 0.01107 -0.03542 0.05427 0.65876 B5 0.00403 -0.01445 -0.00825 -0.03605 0.38486 B6 -0.00023 0.00298 0.00219 0.02177 0.00826 B7 0.00108 -0.00085 0.00781 0.00362 -0.00118 B8 0.00016 -0.00165 0.00054 -0.01283 -0.00797 B9 -0.00317 0.01077 -0.03247 0.04342 0.02708 B10 0.00528 0.01220 -0.01519 0.00081 -0.00606 B11 -0.00008 -0.00616 -0.00689 -0.01243 -0.00733 B12 -0.00137 0.00278 -0.03913 -0.02092 -0.00542 B13 -0.00013 0.00117 0.00222 0.00393 0.00140 B14 0.00379 -0.00082 -0.00661 -0.00226 0.00013 B15 -0.00840 -0.00740 0.00660 -0.00473 -0.00419 A1 0.00469 0.02205 -0.02249 -0.03099 -0.00434 A2 -0.01249 0.00654 0.01532 -0.00981 -0.00017 A3 0.01595 -0.02231 0.07522 0.18349 0.00449 A4 -0.00188 0.00302 -0.00033 0.02205 0.00447 A5 0.00069 0.00166 0.01198 0.02450 -0.01758 A6 -0.00156 0.00439 0.04133 -0.03718 -0.00278 A7 0.02104 -0.00841 -0.01034 -0.13647 -0.08565 A8 -0.01094 0.03943 -0.05576 0.38955 0.16755 A9 -0.00501 0.04879 -0.12295 0.08737 0.07222 A10 0.00258 -0.00056 0.00732 -0.00093 -0.00344 A11 0.00041 -0.01067 -0.07534 0.00571 0.01369 A12 0.00093 -0.00157 -0.00096 -0.00031 0.00089 A13 0.00362 -0.00061 0.01535 -0.00443 -0.00200 A14 -0.00182 -0.00156 0.00251 0.00139 -0.00306 D1 0.00523 0.00941 0.01225 -0.02844 0.01015 D2 -0.00678 0.01445 -0.00003 -0.04894 -0.00612 D3 -0.00143 0.00724 -0.00994 0.01063 0.01731 D4 0.00058 -0.00078 0.00543 -0.00569 -0.00764 D5 -0.00029 -0.00077 -0.00344 0.01056 0.00033 D6 -0.00611 0.05731 0.00770 0.06880 0.04848 D7 0.00414 -0.01434 0.02317 0.00824 -0.02190 D8 -0.00271 0.04787 0.06618 -0.11505 0.00166 D9 -0.00071 0.00219 -0.00226 0.01252 -0.00074 D10 0.00249 0.04841 -0.03235 -0.02848 0.04605 D11 0.00110 -0.00051 0.00220 -0.00192 -0.00017 D12 0.00244 0.00071 0.02704 0.02435 0.00374 D13 0.00311 0.00410 0.00678 -0.03557 -0.00573 B6 B7 B8 B9 B10 B6 0.39197 B7 0.00115 0.38793 B8 0.00136 -0.00314 0.15697 B9 -0.00732 0.00329 -0.07396 0.24020 B10 0.00776 0.00191 -0.00358 0.06607 0.60442 B11 0.00278 -0.00012 0.00269 0.00961 0.00388 B12 0.00005 0.00081 0.00109 -0.03250 0.04546 B13 -0.00059 -0.00114 -0.00339 0.00308 0.00836 B14 0.00042 0.00038 -0.00097 0.00811 0.00333 B15 0.00130 0.00081 0.00434 -0.00941 0.01074 A1 -0.00086 0.00178 -0.00268 -0.00636 -0.00976 A2 -0.00085 0.00757 -0.00408 -0.00685 -0.00434 A3 0.01091 -0.02098 0.00885 0.07820 0.01142 A4 -0.02038 0.00508 -0.00173 -0.00656 -0.01151 A5 0.00141 -0.00151 0.00009 -0.00569 -0.01052 A6 0.00053 0.00132 0.00133 -0.00415 -0.00018 A7 0.01453 0.00696 1.08925 -0.40485 -0.01274 A8 -0.03133 -0.00565 -1.02764 0.88972 0.16618 A9 -0.01350 -0.00252 0.07049 0.51226 0.26486 A10 0.00156 0.00123 0.00068 0.03919 -0.02903 A11 0.00190 0.00164 0.00947 0.08549 0.21235 A12 -0.00015 0.00064 -0.00125 0.00370 0.04202 A13 0.00024 0.00077 -0.00199 -0.00666 -0.01131 A14 0.00120 -0.00086 -0.00237 -0.00643 -0.00283 D1 -0.00095 0.00141 0.00469 -0.00563 0.02512 D2 -0.00086 -0.00194 0.00036 0.01322 -0.01267 D3 0.00799 0.00075 0.00707 -0.04251 0.00834 D4 -0.00858 -0.00148 -0.00499 0.02609 0.00220 D5 -0.00035 0.00564 -0.00109 0.00001 0.00034 D6 -0.01103 -0.00030 -0.07982 0.06513 0.07319 D7 0.00070 0.00015 0.11288 0.16853 -0.06877 D8 -0.00765 0.00197 0.00661 -0.01222 -0.08617 D9 0.00076 -0.00114 -0.00696 -0.00341 0.03427 D10 -0.01542 0.00052 0.04758 0.20332 0.11587 D11 -0.00029 0.00082 0.00819 -0.00860 0.00042 D12 -0.00009 0.00109 0.00335 -0.00769 -0.01515 D13 -0.00094 -0.00021 -0.00478 0.01950 -0.03069 B11 B12 B13 B14 B15 B11 0.39481 B12 -0.00452 0.51614 B13 0.00105 0.00748 0.38681 B14 -0.00131 0.00022 0.00190 0.39086 B15 -0.00191 0.00737 0.00081 0.00841 0.37479 A1 -0.00168 0.02168 -0.00043 -0.00129 0.00375 A2 -0.00397 0.00672 0.00103 -0.00274 0.00307 A3 0.00016 -0.08379 0.00433 0.00517 -0.00130 A4 0.00120 0.00388 -0.00123 0.00016 -0.00054 A5 -0.00077 0.00484 0.00005 -0.00023 0.00053 A6 0.00036 0.00003 -0.00020 -0.00049 0.00072 A7 -0.01947 -0.00051 0.02360 0.00414 -0.00249 A8 0.06413 -0.14884 -0.03108 0.02783 0.01233 A9 0.05550 -0.08233 -0.01284 0.04148 -0.00460 A10 -0.01519 0.00857 -0.00169 0.00030 -0.00067 A11 -0.00145 0.02874 -0.02042 0.01963 -0.01956 A12 0.00349 -0.04062 0.00211 0.00106 -0.00400 A13 -0.00259 0.04488 -0.00138 0.00000 -0.01138 A14 0.00147 0.04424 0.00501 -0.01765 -0.00098 D1 -0.00049 0.02517 0.00135 0.00162 -0.00013 D2 0.00200 0.03687 -0.00198 0.00070 0.00162 D3 0.00222 -0.00729 -0.00174 0.00012 0.00090 D4 0.00191 0.00276 -0.00097 0.00083 -0.00022 D5 0.00186 -0.00172 -0.00051 0.00021 0.00016 D6 -0.05094 0.02679 -0.01487 0.00402 0.02525 D7 0.08126 -0.05931 0.00868 0.01292 -0.01602 D8 -0.01472 0.08645 -0.01230 -0.00242 0.02166 D9 -0.00021 -0.00335 0.00270 0.00021 0.00095 D10 0.03672 0.02813 -0.00307 0.01629 0.01808 D11 -0.00226 -0.00833 -0.00535 0.00021 -0.00017 D12 -0.00586 -0.00653 0.00233 0.00725 0.01338 D13 0.00215 0.00708 -0.00353 -0.01351 -0.00400 A1 A2 A3 A4 A5 A1 0.26049 A2 0.11652 0.28506 A3 -0.07239 -0.02158 0.79208 A4 -0.00002 -0.00044 -0.03658 0.26720 A5 -0.00419 -0.00523 0.02027 0.09388 0.26434 A6 0.00487 0.02344 0.13721 -0.02184 0.00612 A7 0.00724 -0.02017 -0.01134 0.01896 0.02529 A8 -0.11313 -0.03328 0.76074 -0.03598 -0.04882 A9 -0.08018 -0.06212 0.49100 -0.02615 -0.04108 A10 -0.00418 -0.00352 0.01308 -0.00622 0.00098 A11 -0.01650 0.00720 0.13603 -0.01574 -0.01514 A12 -0.00018 0.00081 0.00465 -0.00123 0.00021 A13 -0.00132 -0.00260 -0.01772 0.00056 0.00042 A14 -0.00009 0.00072 0.00838 -0.00120 -0.00094 D1 -0.02760 -0.05917 -0.07625 -0.00322 0.00054 D2 0.03929 -0.03120 -0.14215 0.00111 0.00138 D3 0.00392 0.00287 -0.01329 -0.01161 -0.04951 D4 -0.00598 -0.00216 0.00494 0.04850 0.01803 D5 0.00462 -0.01089 -0.02934 -0.00484 0.00425 D6 0.00165 -0.00705 -0.07529 -0.00069 -0.01066 D7 -0.03732 -0.05712 0.28006 -0.02802 0.01877 D8 0.02486 -0.04663 -0.32325 0.01518 0.01200 D9 -0.00108 -0.00104 0.00642 -0.00190 -0.00070 D10 -0.02913 -0.04950 0.04231 -0.01246 -0.01494 D11 0.00048 0.00101 -0.00061 0.00126 0.00040 D12 -0.00467 0.00009 0.00583 -0.00315 -0.00237 D13 0.00680 -0.00288 -0.06555 0.00573 0.00495 A6 A7 A8 A9 A10 A6 0.29816 A7 0.00659 11.38861 A8 -0.01575 -11.15462 14.08464 A9 -0.01295 0.17746 2.49086 3.22172 A10 -0.00103 -0.04193 0.08515 0.08067 0.19678 A11 -0.00507 0.07451 0.41888 0.76051 0.01193 A12 0.00031 -0.00693 0.01527 0.00194 -0.00573 A13 0.00091 0.01647 -0.07668 -0.09401 -0.00129 A14 -0.00048 -0.01312 -0.02835 -0.03355 -0.00233 D1 -0.00107 0.02177 -0.12432 -0.00283 -0.00049 D2 0.00135 0.02316 -0.16312 -0.01905 -0.00271 D3 -0.00900 0.01440 0.01312 -0.02679 -0.00851 D4 -0.00446 -0.01678 -0.00244 0.04122 -0.00625 D5 -0.02712 -0.00866 0.01352 0.00566 0.00050 D6 -0.00384 -0.42937 0.51622 -0.11279 0.10664 D7 -0.00066 0.63972 0.56578 1.33611 -0.07162 D8 0.00484 0.29161 -0.53306 -0.25993 0.04147 D9 -0.00002 -0.14440 0.19753 -0.00317 -0.00214 D10 -0.00442 0.18990 1.05282 1.34116 0.00617 D11 -0.00021 -0.02004 0.01206 -0.01323 -0.02666 D12 0.00050 0.01511 -0.03580 -0.10982 0.00190 D13 0.00145 0.00350 0.01649 -0.01585 0.00078 A11 A12 A13 A14 D1 A11 0.79472 A12 0.14374 0.29841 A13 -0.01240 0.00561 0.26245 A14 -0.01420 -0.02239 0.09010 0.26324 D1 0.00514 0.00072 -0.00204 0.00028 0.16248 D2 -0.06545 -0.00257 0.00319 -0.00243 0.10372 D3 -0.00674 -0.00098 0.00204 0.00271 0.00047 D4 0.01007 0.00016 -0.00257 -0.00223 0.00200 D5 -0.00036 0.00035 -0.00008 -0.00076 0.01744 D6 0.00358 -0.01543 0.02087 -0.00785 -0.02691 D7 0.04350 0.01664 -0.04142 -0.03106 0.02093 D8 -0.29750 -0.02971 0.03320 -0.04586 0.04767 D9 0.00184 0.01752 0.00120 0.00012 -0.00406 D10 0.18350 -0.02733 -0.01870 -0.05568 0.01481 D11 0.02831 0.02712 -0.00389 0.00440 -0.00072 D12 -0.08444 0.00544 -0.02202 -0.05116 0.00290 D13 -0.04607 0.00709 0.05561 0.01373 -0.00600 D2 D3 D4 D5 D6 D2 0.23040 D3 -0.00138 0.15193 D4 -0.00391 -0.03163 0.13661 D5 0.03671 -0.02004 -0.01540 0.09886 D6 0.01752 -0.00547 -0.00129 0.00544 2.55312 D7 0.11051 -0.09592 -0.04859 -0.00627 -2.46067 D8 0.20395 -0.00280 -0.00021 -0.00384 0.59230 D9 0.00012 -0.00152 -0.00389 -0.00088 0.37795 D10 0.05499 -0.01095 0.01531 0.00092 0.09372 D11 0.00077 0.00002 -0.00027 -0.00169 0.01321 D12 -0.00308 0.00034 0.00186 0.00019 -0.00113 D13 0.02181 0.00112 -0.00455 -0.00105 0.02014 D7 D8 D9 D10 D11 D7 3.53411 D8 -0.23416 1.04844 D9 -0.35199 -0.12613 0.27670 D10 0.67834 0.35663 0.02392 1.12991 D11 -0.01332 0.00374 0.00372 -0.06182 0.09914 D12 0.00190 0.04180 -0.00239 0.00114 -0.01592 D13 0.04199 0.15748 0.00261 0.16268 -0.01841 D12 D13 D12 0.14547 D13 -0.04594 0.17566 ANGLE THETA= 122.68532 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 87 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04976 -0.00008 0.00000 -0.00023 -0.00023 2.04953 B2 2.04489 0.00140 0.00000 0.00341 0.00341 2.04829 B3 2.84895 0.00000 0.00000 -0.00001 -0.00001 2.84894 B4 2.48793 -0.00020 0.00000 -0.00029 -0.00029 2.48764 B5 2.02523 0.00070 0.00000 0.00175 0.00175 2.02698 B6 2.02963 -0.00019 0.00000 -0.00048 -0.00048 2.02915 B7 2.03361 0.00003 0.00000 0.00006 0.00006 2.03367 B8 6.74773 0.00040 0.00000 0.00079 0.00079 6.74853 B9 5.77268 0.00003 0.00000 -0.00006 -0.00006 5.77262 B10 2.48710 0.00004 0.00000 0.00021 0.00021 2.48731 B11 2.02596 0.00037 0.00000 0.00088 0.00088 2.02685 B12 2.84887 0.00000 0.00000 0.00004 0.00004 2.84892 B13 2.03402 -0.00015 0.00000 -0.00035 -0.00035 2.03367 B14 2.04950 0.00002 0.00000 0.00007 0.00007 2.04957 B15 2.04697 0.00053 0.00000 0.00127 0.00127 2.04824 A1 1.88208 0.00000 0.00000 -0.00005 -0.00005 1.88202 A2 1.92693 -0.00004 0.00000 -0.00012 -0.00012 1.92681 A3 2.15895 0.00007 0.00000 0.00017 0.00017 2.15912 A4 2.12583 0.00004 0.00000 0.00003 0.00003 2.12586 A5 2.12845 0.00007 0.00000 0.00022 0.00022 2.12867 A6 2.03036 -0.00007 0.00000 -0.00024 -0.00024 2.03012 A7 1.74114 0.00040 0.00000 0.00018 0.00018 1.74132 A8 1.45600 -0.00018 0.00000 0.00004 0.00004 1.45603 A9 1.45597 0.00003 0.00000 0.00001 0.00001 1.45598 A10 1.33918 -0.00004 0.00000 -0.00006 -0.00006 1.33911 A11 2.15935 -0.00009 0.00000 -0.00010 -0.00010 2.15925 A12 2.09109 0.00005 0.00000 0.00016 0.00016 2.09124 A13 1.92742 -0.00002 0.00000 -0.00007 -0.00007 1.92735 A14 1.92679 0.00000 0.00000 0.00002 0.00002 1.92681 D1 2.10653 0.00007 0.00000 0.00008 0.00008 2.10661 D2 0.58009 -0.00004 0.00000 -0.00001 -0.00001 0.58008 D3 -0.06334 0.00000 0.00000 -0.00029 -0.00029 -0.06363 D4 3.07283 0.00000 0.00000 -0.00011 -0.00011 3.07272 D5 3.06375 0.00000 0.00000 -0.00018 -0.00018 3.06357 D6 1.13618 -0.00029 0.00000 -0.00050 -0.00050 1.13568 D7 1.15660 0.00015 0.00000 -0.00010 -0.00010 1.15649 D8 -0.94513 -0.00003 0.00000 0.00002 0.00002 -0.94511 D9 1.23576 -0.00016 0.00000 -0.00038 -0.00038 1.23538 D10 1.15670 0.00000 0.00000 -0.00009 -0.00009 1.15661 D11 -1.90443 0.00000 0.00000 0.00000 0.00000 -1.90443 D12 -3.62366 -0.00001 0.00000 -0.00006 -0.00006 -3.62371 D13 0.57991 -0.00004 0.00000 -0.00003 -0.00003 0.57989 Item Value Threshold Pt 61 Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.003405 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in energy=-3.597169D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084565( 1) 3 3 H 1 1.083911( 2) 2 107.832( 16) 4 4 C 1 1.507592( 3) 3 110.398( 17) 2 120.700( 30) 0 5 5 C 4 1.316404( 4) 1 123.709( 18) 3 33.236( 31) 0 6 6 H 5 1.072633( 5) 4 121.803( 19) 1 -3.646( 32) 0 7 7 H 5 1.073779( 6) 4 121.964( 20) 1 176.054( 33) 0 8 8 H 4 1.076173( 7) 1 116.317( 21) 5 175.530( 34) 0 9 9 H 5 3.571166( 8) 4 99.770( 22) 1 65.070( 35) 0 10 10 C 5 3.054736( 9) 4 83.425( 23) 1 66.262( 36) 0 11 11 C 10 1.316228( 10) 5 83.422( 24) 4 -54.151( 37) 0 12 12 H 10 1.072562( 11) 5 76.726( 25) 4 70.782( 38) 0 13 13 C 11 1.507582( 12) 10 123.716( 26) 5 66.269( 39) 0 14 14 H 11 1.076171( 13) 10 119.819( 27) 5 -109.116( 40) 0 15 15 H 13 1.084585( 14) 11 110.429( 28) 10 -207.624( 41) 0 16 16 H 13 1.083883( 15) 11 110.398( 29) 10 33.225( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084565 3 1 0 1.031839 0.000000 -0.331920 4 6 0 -0.721129 1.215022 -0.525860 5 6 0 -0.461267 1.771882 -1.690032 6 1 0 0.332626 1.420627 -2.320028 7 1 0 -1.033908 2.599281 -2.064859 8 1 0 -1.535529 1.583125 0.073639 9 1 0 -1.461561 -0.877381 -3.865818 10 6 0 -1.554357 -0.857389 -2.796152 11 6 0 -0.645473 -1.391585 -2.008102 12 1 0 -2.427617 -0.372711 -2.405138 13 6 0 -0.691360 -1.311701 -0.503338 14 1 0 0.226410 -1.856216 -2.434815 15 1 0 -0.184501 -2.163668 -0.063372 16 1 0 -1.717943 -1.320415 -0.155699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084565 0.000000 3 H 1.083911 1.752462 0.000000 4 C 1.507592 2.142376 2.141679 0.000000 5 C 2.491695 3.324263 2.685778 1.316404 0.000000 6 H 2.740685 3.704062 2.541585 2.090864 1.072633 7 H 3.476905 4.212375 3.745217 2.093447 1.073779 8 H 2.206708 2.426130 3.043377 1.076173 2.073694 9 H 4.224986 5.235671 4.413080 4.010200 3.571166 10 C 3.312040 4.267447 3.673686 3.184867 3.054736 11 C 2.526978 3.452207 2.749449 2.999527 3.184748 12 H 3.437576 4.267349 4.050307 2.994108 2.996195 13 C 1.565850 2.172550 2.172408 2.526998 3.312049 14 H 3.070036 3.985328 2.918291 3.738240 3.767054 15 H 2.172444 2.456269 2.496609 3.452160 4.267455 16 H 2.172341 2.496614 3.055462 2.749381 3.673651 6 7 8 9 10 6 H 0.000000 7 H 1.822568 0.000000 8 H 3.040733 2.420200 0.000000 9 H 3.299912 3.938721 4.645308 0.000000 10 C 2.996124 3.571306 3.767249 1.073870 0.000000 11 C 2.993745 4.010126 3.738282 2.093206 1.316228 12 H 3.292757 3.300144 3.281075 1.822510 1.072562 13 C 3.437226 4.225099 3.070105 3.476796 2.491617 14 H 3.280573 4.645075 4.607151 2.419738 2.073487 15 H 4.266976 5.235754 3.985286 4.212364 3.324298 16 H 4.049996 4.413254 2.918290 3.745263 2.685730 11 12 13 14 15 11 C 0.000000 12 H 2.090880 0.000000 13 C 1.507582 2.741010 0.000000 14 H 1.076171 3.040646 2.206671 0.000000 15 H 2.142565 3.704452 1.084585 2.426338 0.000000 16 H 2.141648 2.541999 1.083883 3.043346 1.752439 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8318 H2-C1-C4=110.4144 H3-C1-C4=110.398 C1-C4-C5=123.7087 C4-C5-H6=121.8026 C4-C5-H7=121.9639 H6-C5-H7=116.2328 C1-C4-H8=116.3172 C5-C4-H8=119.8242 C4-C5-H9= 99.7704 H6-C5-H9= 66.8299 H7-C5-H9=102.0975 C4-C5-C10= 83.4246 H6-C5-C10= 76.7213 H7-C5-C10=110.2426 H9-C5-C10= 16.3889 C5-C10-C11= 83.4216 C5-C10-H12= 76.7256 C11-C10-H12=121.826 C10-C11-C13=123.7159 C10-C11-H14=119.8194 C13-C11-H14=116.315 C11-C13-H15=110.4291 C11-C13-H16=110.3979 H15-C13-H16=107.8304 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752279 1.194089 0.217143 2 1 0 1.219728 2.103261 -0.145042 3 1 0 0.802905 1.203417 1.299831 4 6 0 1.462663 -0.017098 -0.331687 5 6 0 1.501173 -1.181539 0.281102 6 1 0 1.068641 -1.323791 1.252299 7 1 0 1.962405 -2.043083 -0.163879 8 1 0 1.893072 0.085979 -1.312642 9 1 0 -1.962628 -2.042728 0.164204 10 6 0 -1.501374 -1.181276 -0.281152 11 6 0 -1.462606 -0.017027 0.331611 12 1 0 -1.068981 -1.324004 -1.252261 13 6 0 -0.752157 1.194166 -0.217092 14 1 0 -1.892950 0.085996 1.312598 15 1 0 -1.219345 2.103496 0.145093 16 1 0 -0.802713 1.203565 -1.299754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7092438 3.2312319 2.1770811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8926790614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.684866849 A.U. after 12 cycles Convg = 0.9312D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713867 0.000172355 -0.001520708 2 1 0.000260973 -0.000064528 -0.000115248 3 1 -0.000018441 -0.000034858 -0.000320776 4 6 0.000651717 0.001395304 0.000929698 5 6 0.001370247 0.005174965 0.003424809 6 1 0.000036852 0.000599548 0.000215616 7 1 0.000157546 0.000594803 0.000483789 8 1 0.000058243 -0.000020257 0.000185239 9 1 -0.000088067 -0.000756846 -0.000141827 10 6 -0.000988247 -0.005858325 -0.002294661 11 6 -0.000326676 -0.001798635 -0.000255709 12 1 -0.000123304 -0.000507366 -0.000320208 13 6 -0.001340585 0.000927826 -0.000376118 14 1 0.000048697 -0.000150537 0.000122300 15 1 -0.000266484 0.000053600 0.000090279 16 1 -0.000146339 0.000272950 -0.000106474 ------------------------------------------------------------------- Cartesian Forces: Max 0.005858325 RMS 0.001411980 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000115( 1) 3 H 1 0.000081( 2) 2 -0.000535( 16) 4 C 1 -0.000284( 3) 3 -0.000572( 17) 2 0.000126( 30) 0 5 C 4 -0.001686( 4) 1 -0.007184( 18) 3 -0.000915( 31) 0 6 H 5 -0.000296( 5) 4 0.000539( 19) 1 -0.000860( 32) 0 7 H 5 0.000205( 6) 4 -0.000607( 20) 1 0.001194( 33) 0 8 H 4 0.000052( 7) 1 -0.000299( 21) 5 0.000214( 34) 0 9 H 5 0.000673( 8) 4 -0.002234( 22) 1 -0.001310( 35) 0 10 C 5 0.008339( 9) 4 0.001660( 23) 1 -0.000161( 36) 0 11 C 10 -0.001435( 10) 5 0.001070( 24) 4 0.009353( 37) 0 12 H 10 -0.000246( 11) 5 0.001125( 25) 4 0.000160( 38) 0 13 C 11 -0.000272( 12) 10 -0.006864( 26) 5 -0.000924( 39) 0 14 H 11 0.000056( 13) 10 0.000328( 27) 5 -0.000183( 40) 0 15 H 13 -0.000130( 14) 11 0.000320( 28) 10 -0.000388( 41) 0 16 H 13 0.000102( 15) 11 -0.000269( 29) 10 -0.000542( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009352971 RMS 0.002579508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 61 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38322 B2 0.00732 0.36958 B3 0.00747 0.01007 0.50901 B4 0.00969 0.00608 0.05291 0.63730 B5 0.00211 0.00208 -0.00546 -0.01718 0.39942 B6 0.00026 -0.00091 0.00144 0.01650 0.00462 B7 0.00104 -0.00041 0.00786 0.00399 -0.00082 B8 -0.00069 0.00358 0.00200 -0.00212 -0.00214 B9 -0.00164 -0.01583 -0.03317 0.04426 0.01167 B10 0.00496 0.01474 -0.01468 0.00435 -0.00365 B11 -0.00106 0.00081 -0.00530 -0.00108 -0.00031 B12 -0.00152 0.00543 -0.03906 -0.02100 -0.00389 B13 0.00015 -0.00002 0.00168 -0.00024 -0.00037 B14 0.00372 -0.00058 -0.00648 -0.00125 0.00054 B15 -0.00929 -0.00605 0.00861 0.01144 0.00076 A1 0.00457 0.02316 -0.02232 -0.02987 -0.00340 A2 -0.01272 0.01185 0.01529 -0.01138 0.00255 A3 0.01603 -0.02395 0.07522 0.18389 0.00363 A4 -0.00185 0.00052 -0.00011 0.02442 0.00361 A5 0.00086 -0.00334 0.01213 0.02702 -0.01987 A6 -0.00143 0.00234 0.04123 -0.03750 -0.00407 A7 0.01354 0.04390 0.00186 -0.04891 -0.03242 A8 -0.00056 -0.07689 -0.06769 0.32011 0.08136 A9 -0.00189 -0.02489 -0.12216 0.11217 0.03530 A10 0.00260 0.00206 0.00696 -0.00451 -0.00281 A11 0.00042 -0.01075 -0.07534 0.00569 0.01364 A12 0.00092 -0.00240 -0.00083 0.00100 0.00074 A13 0.00364 0.00075 0.01516 -0.00632 -0.00169 A14 -0.00199 0.00197 0.00252 0.00065 -0.00118 D1 0.00561 -0.00079 0.01248 -0.02399 0.00530 D2 -0.00672 0.01259 0.00002 -0.04805 -0.00698 D3 -0.00118 0.00136 -0.00988 0.01258 0.01436 D4 0.00049 0.00119 0.00544 -0.00615 -0.00661 D5 -0.00035 0.00074 -0.00348 0.00990 0.00104 D6 -0.00063 -0.01001 0.00208 0.03914 0.00131 D7 0.00064 0.00920 0.02897 0.05022 0.00272 D8 -0.00155 0.02668 0.06578 -0.11312 -0.01029 D9 -0.00040 0.00595 -0.00345 0.00181 -0.00128 D10 0.00486 -0.00517 -0.03204 -0.01258 0.01866 D11 0.00118 -0.00236 0.00220 -0.00146 -0.00114 D12 0.00245 -0.00004 0.02711 0.02510 0.00350 D13 0.00314 0.00479 0.00663 -0.03703 -0.00570 B6 B7 B8 B9 B10 B6 0.39288 B7 0.00106 0.38794 B8 -0.00006 -0.00299 0.15908 B9 -0.00321 0.00295 -0.08156 0.24708 B10 0.00716 0.00197 -0.00265 0.06334 0.60482 B11 0.00105 0.00005 0.00534 0.00116 0.00502 B12 -0.00036 0.00084 0.00184 -0.03319 0.04573 B13 -0.00017 -0.00119 -0.00397 0.00580 0.00809 B14 0.00033 0.00039 -0.00084 0.00747 0.00339 B15 0.00018 0.00095 0.00565 -0.01908 0.01147 A1 -0.00110 0.00181 -0.00229 -0.00730 -0.00961 A2 -0.00159 0.00763 -0.00265 -0.00742 -0.00384 A3 0.01114 -0.02100 0.00840 0.07843 0.01126 A4 -0.02012 0.00506 -0.00232 -0.00723 -0.01168 A5 0.00205 -0.00155 -0.00120 -0.00576 -0.01095 A6 0.00087 0.00129 0.00073 -0.00340 -0.00040 A7 0.00143 0.00830 1.10926 -0.46961 -0.00412 A8 -0.00925 -0.00767 -1.06503 0.96179 0.15155 A9 -0.00340 -0.00328 0.05071 0.51840 0.25809 A10 0.00136 0.00124 0.00124 0.04052 -0.02888 A11 0.00191 0.00164 0.00945 0.08553 0.21234 A12 -0.00009 0.00064 -0.00141 0.00318 0.04198 A13 0.00013 0.00077 -0.00170 -0.00595 -0.01124 A14 0.00069 -0.00082 -0.00140 -0.00698 -0.00249 D1 0.00039 0.00132 0.00201 -0.00536 0.02422 D2 -0.00062 -0.00196 -0.00012 0.01322 -0.01283 D3 0.00880 0.00069 0.00549 -0.04200 0.00780 D4 -0.00886 -0.00146 -0.00445 0.02581 0.00239 D5 -0.00055 0.00565 -0.00069 -0.00002 0.00048 D6 0.00115 -0.00139 -0.10086 0.10079 0.06510 D7 -0.00534 0.00078 0.12203 0.13791 -0.06479 D8 -0.00445 0.00171 0.00063 -0.00747 -0.08831 D9 0.00078 -0.00117 -0.00649 0.00170 0.03427 D10 -0.00795 -0.00005 0.03308 0.20901 0.11087 D11 -0.00003 0.00080 0.00769 -0.00835 0.00024 D12 -0.00002 0.00108 0.00317 -0.00792 -0.01520 D13 -0.00096 -0.00022 -0.00466 0.02015 -0.03067 B11 B12 B13 B14 B15 B11 0.39808 B12 -0.00367 0.51621 B13 0.00029 0.00721 0.38695 B14 -0.00114 0.00028 0.00187 0.39087 B15 0.00000 0.00834 0.00061 0.00845 0.37440 A1 -0.00122 0.02177 -0.00055 -0.00126 0.00409 A2 -0.00241 0.00678 0.00049 -0.00261 0.00508 A3 -0.00033 -0.08381 0.00449 0.00513 -0.00191 A4 0.00061 0.00395 -0.00098 0.00010 -0.00157 A5 -0.00214 0.00485 0.00056 -0.00035 -0.00141 A6 -0.00033 -0.00004 0.00001 -0.00054 0.00000 A7 0.00525 0.00595 0.01790 0.00541 0.01166 A8 0.02054 -0.15604 -0.01887 0.02500 -0.02595 A9 0.03413 -0.08296 -0.00538 0.03968 -0.03259 A10 -0.01467 0.00843 -0.00194 0.00037 0.00047 A11 -0.00148 0.02874 -0.02041 0.01963 -0.01959 A12 0.00334 -0.04057 0.00219 0.00104 -0.00437 A13 -0.00232 0.04481 -0.00151 0.00003 -0.01079 A14 0.00253 0.04430 0.00465 -0.01757 0.00034 D1 -0.00336 0.02514 0.00238 0.00137 -0.00407 D2 0.00148 0.03687 -0.00179 0.00066 0.00090 D3 0.00051 -0.00734 -0.00115 -0.00002 -0.00133 D4 0.00249 0.00279 -0.00117 0.00088 0.00052 D5 0.00229 -0.00171 -0.00066 0.00025 0.00075 D6 -0.07521 0.02323 -0.00785 0.00238 0.00252 D7 0.09261 -0.05625 0.00610 0.01350 -0.00980 D8 -0.02134 0.08597 -0.01013 -0.00294 0.01390 D9 0.00003 -0.00385 0.00236 0.00031 0.00289 D10 0.02099 0.02755 0.00237 0.01499 -0.00215 D11 -0.00281 -0.00836 -0.00517 0.00017 -0.00086 D12 -0.00603 -0.00651 0.00240 0.00723 0.01307 D13 0.00224 0.00702 -0.00359 -0.01349 -0.00368 A1 A2 A3 A4 A5 A1 0.26055 A2 0.11668 0.28500 A3 -0.07245 -0.02157 0.79208 A4 -0.00007 -0.00022 -0.03665 0.26699 A5 -0.00432 -0.00505 0.02023 0.09360 0.26404 A6 0.00479 0.02335 0.13724 -0.02187 0.00617 A7 0.01072 -0.00817 -0.01511 0.01440 0.01471 A8 -0.11860 -0.04468 0.76446 -0.03411 -0.04034 A9 -0.08240 -0.06096 0.49080 -0.02950 -0.04396 A10 -0.00415 -0.00389 0.01319 -0.00593 0.00140 A11 -0.01651 0.00719 0.13603 -0.01574 -0.01514 A12 -0.00019 0.00094 0.00461 -0.00133 0.00005 A13 -0.00130 -0.00279 -0.01766 0.00072 0.00065 A14 0.00003 0.00072 0.00837 -0.00107 -0.00085 D1 -0.02789 -0.05888 -0.07631 -0.00375 0.00002 D2 0.03924 -0.03113 -0.14217 0.00101 0.00127 D3 0.00374 0.00296 -0.01330 -0.01188 -0.04973 D4 -0.00592 -0.00217 0.00494 0.04857 0.01808 D5 0.00466 -0.01093 -0.02933 -0.00476 0.00433 D6 -0.00133 -0.01237 -0.07353 -0.00030 -0.00701 D7 -0.03571 -0.05141 0.27827 -0.03024 0.01370 D8 0.02413 -0.04693 -0.32311 0.01456 0.01180 D9 -0.00114 -0.00225 0.00678 -0.00111 0.00058 D10 -0.03078 -0.04892 0.04224 -0.01475 -0.01678 D11 0.00042 0.00102 -0.00061 0.00119 0.00035 D12 -0.00468 0.00016 0.00581 -0.00322 -0.00246 D13 0.00679 -0.00304 -0.06550 0.00584 0.00513 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00134 11.57571 A8 -0.00937 -11.48682 14.55593 A9 -0.01182 0.01310 2.64252 3.20039 A10 -0.00096 -0.03788 0.08549 0.08602 0.19639 A11 -0.00507 0.07429 0.41916 0.76057 0.01194 A12 0.00028 -0.00809 0.01479 -0.00005 -0.00559 A13 0.00095 0.01854 -0.07641 -0.09116 -0.00149 A14 -0.00055 -0.00494 -0.03657 -0.03329 -0.00255 D1 -0.00096 -0.00032 -0.10548 -0.00752 0.00033 D2 0.00137 0.01920 -0.15987 -0.02004 -0.00256 D3 -0.00891 0.00127 0.02526 -0.02844 -0.00809 D4 -0.00450 -0.01226 -0.00691 0.04146 -0.00637 D5 -0.02714 -0.00539 0.01075 0.00636 0.00038 D6 -0.00059 -0.61458 0.76649 -0.04299 0.10763 D7 -0.00313 0.72564 0.41080 1.25776 -0.06961 D8 0.00539 0.24087 -0.47835 -0.25719 0.04262 D9 0.00032 -0.14234 0.20996 0.01404 -0.00312 D10 -0.00351 0.06895 1.16766 1.32928 0.00990 D11 -0.00018 -0.02426 0.01621 -0.01349 -0.02653 D12 0.00049 0.01379 -0.03534 -0.11089 0.00199 D13 0.00149 0.00422 0.01769 -0.01355 0.00064 A11 A12 A13 A14 D1 A11 0.79472 A12 0.14374 0.29836 A13 -0.01240 0.00568 0.26234 A14 -0.01420 -0.02231 0.08998 0.26327 D1 0.00515 0.00042 -0.00161 0.00040 0.16158 D2 -0.06545 -0.00263 0.00327 -0.00241 0.10354 D3 -0.00674 -0.00114 0.00227 0.00272 0.00010 D4 0.01007 0.00021 -0.00264 -0.00222 0.00208 D5 -0.00036 0.00039 -0.00015 -0.00077 0.01757 D6 0.00372 -0.01597 0.02143 -0.01177 -0.01855 D7 0.04340 0.01605 -0.04039 -0.02717 0.01037 D8 -0.29747 -0.03015 0.03382 -0.04620 0.04758 D9 0.00185 0.01785 0.00069 -0.00064 -0.00154 D10 0.18355 -0.02873 -0.01671 -0.05566 0.01192 D11 0.02831 0.02707 -0.00382 0.00439 -0.00080 D12 -0.08444 0.00541 -0.02198 -0.05112 0.00273 D13 -0.04607 0.00714 0.05554 0.01363 -0.00566 D2 D3 D4 D5 D6 D2 0.23036 D3 -0.00146 0.15180 D4 -0.00389 -0.03161 0.13662 D5 0.03674 -0.01998 -0.01542 0.09884 D6 0.01893 0.00013 -0.00341 0.00421 2.68438 D7 0.10862 -0.10217 -0.04644 -0.00470 -2.54733 D8 0.20390 -0.00257 -0.00037 -0.00382 0.61908 D9 0.00059 -0.00015 -0.00432 -0.00125 0.38657 D10 0.05436 -0.01187 0.01539 0.00136 0.14722 D11 0.00076 0.00000 -0.00027 -0.00168 0.01517 D12 -0.00311 0.00025 0.00189 0.00022 -0.00108 D13 0.02188 0.00130 -0.00460 -0.00111 0.02107 D7 D8 D9 D10 D11 D7 3.57351 D8 -0.25819 1.05165 D9 -0.35071 -0.12188 0.27454 D10 0.62075 0.35961 0.03614 1.12389 D11 -0.01533 0.00388 0.00413 -0.06192 0.09914 D12 0.00125 0.04159 -0.00215 0.00040 -0.01594 D13 0.04237 0.15802 0.00228 0.16430 -0.01836 D12 D13 D12 0.14545 D13 -0.04591 0.17561 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.93296 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 88 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04953 0.00002 0.00002 0.00002 0.00004 2.04957 B2 2.04829 -0.00011 -0.00033 0.00010 -0.00023 2.04806 B3 2.84894 0.00001 0.00000 0.00003 0.00003 2.84897 B4 2.48764 -0.00009 0.00003 -0.00029 -0.00026 2.48738 B5 2.02698 -0.00012 -0.00017 -0.00013 -0.00030 2.02668 B6 2.02915 0.00004 0.00005 0.00004 0.00009 2.02924 B7 2.03367 0.00000 -0.00001 0.00000 0.00000 2.03367 B8 6.74853 -0.00004 -0.00009 0.00006 -0.00003 6.74850 B9 5.77262 0.00002 0.00000 0.00009 0.00008 5.77270 B10 2.48731 -0.00001 -0.00002 -0.00002 -0.00004 2.48728 B11 2.02685 -0.00005 -0.00008 -0.00002 -0.00010 2.02674 B12 2.84892 0.00000 0.00000 0.00002 0.00001 2.84893 B13 2.03367 0.00001 0.00003 -0.00001 0.00002 2.03369 B14 2.04957 -0.00001 -0.00001 -0.00002 -0.00002 2.04955 B15 2.04824 -0.00003 -0.00012 0.00007 -0.00005 2.04819 A1 1.88202 0.00000 0.00001 0.00007 0.00008 1.88210 A2 1.92681 -0.00001 0.00001 0.00000 0.00001 1.92682 A3 2.15912 0.00000 -0.00002 0.00005 0.00004 2.15916 A4 2.12586 0.00002 0.00000 0.00009 0.00008 2.12594 A5 2.12867 0.00002 -0.00002 0.00011 0.00009 2.12876 A6 2.03012 -0.00001 0.00002 -0.00006 -0.00004 2.03008 A7 1.74132 -0.00006 -0.00002 -0.00004 -0.00005 1.74127 A8 1.45603 0.00005 0.00000 -0.00003 -0.00003 1.45600 A9 1.45598 0.00001 0.00000 -0.00004 -0.00004 1.45594 A10 1.33911 -0.00001 0.00001 -0.00010 -0.00009 1.33902 A11 2.15925 0.00001 0.00001 -0.00001 0.00000 2.15925 A12 2.09124 0.00000 -0.00001 0.00004 0.00002 2.09127 A13 1.92735 0.00000 0.00001 0.00001 0.00002 1.92737 A14 1.92681 0.00000 0.00000 0.00000 0.00000 1.92680 D1 2.10661 0.00005 -0.00001 0.00035 0.00034 2.10695 D2 0.58008 -0.00001 0.00000 -0.00025 -0.00025 0.57983 D3 -0.06363 0.00003 0.00003 0.00032 0.00035 -0.06328 D4 3.07272 0.00000 0.00001 -0.00002 -0.00001 3.07271 D5 3.06357 0.00000 0.00002 0.00013 0.00015 3.06372 D6 1.13568 0.00008 0.00005 0.00020 0.00025 1.13592 D7 1.15649 -0.00001 0.00001 0.00013 0.00014 1.15663 D8 -0.94511 0.00002 0.00000 -0.00005 -0.00005 -0.94516 D9 1.23538 -0.00001 0.00004 -0.00018 -0.00014 1.23524 D10 1.15661 0.00003 0.00001 0.00007 0.00008 1.15669 D11 -1.90443 0.00000 0.00000 0.00000 0.00000 -1.90443 D12 -3.62371 0.00001 0.00001 0.00001 0.00002 -3.62370 D13 0.57989 -0.00002 0.00000 -0.00014 -0.00014 0.57975 Item Value Threshold Pt 61 Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in energy=-7.368587D-08 Optimization completed. -- Optimized point # 61 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0846 -DE/DX = -0.0001 ! ! B2 1.0838 -DE/DX = 0.0001 ! ! B3 1.5076 -DE/DX = -0.0003 ! ! B4 1.3163 -DE/DX = -0.0017 ! ! B5 1.0725 -DE/DX = -0.0003 ! ! B6 1.0738 -DE/DX = 0.0002 ! ! B7 1.0762 -DE/DX = 0.0001 ! ! B8 3.5712 -DE/DX = 0.0007 ! ! B9 3.0548 -DE/DX = 0.0083 ! ! B10 1.3162 -DE/DX = -0.0014 ! ! B11 1.0725 -DE/DX = -0.0002 ! ! B12 1.5076 -DE/DX = -0.0003 ! ! B13 1.0762 -DE/DX = 0.0001 ! ! B14 1.0846 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0001 ! ! A1 107.8362 -DE/DX = -0.0005 ! ! A2 110.3986 -DE/DX = -0.0006 ! ! A3 123.7107 -DE/DX = -0.0072 ! ! A4 121.8075 -DE/DX = 0.0005 ! ! A5 121.9691 -DE/DX = -0.0006 ! ! A6 116.3151 -DE/DX = -0.0003 ! ! A7 99.7673 -DE/DX = -0.0022 ! ! A8 83.4228 -DE/DX = 0.0017 ! ! A9 83.4194 -DE/DX = 0.0011 ! ! A10 76.7205 -DE/DX = 0.0011 ! ! A11 123.7161 -DE/DX = -0.0069 ! ! A12 119.8207 -DE/DX = 0.0003 ! ! A13 110.4301 -DE/DX = 0.0003 ! ! A14 110.3977 -DE/DX = -0.0003 ! ! D1 120.7196 -DE/DX = 0.0001 ! ! D2 33.222 -DE/DX = -0.0009 ! ! D3 -3.6258 -DE/DX = -0.0009 ! ! D4 176.0535 -DE/DX = 0.0012 ! ! D5 175.5383 -DE/DX = 0.0002 ! ! D6 65.0836 -DE/DX = -0.0013 ! ! D7 66.2702 -DE/DX = -0.0002 ! ! D8 -54.1537 -DE/DX = 0.0094 ! ! D9 70.7739 -DE/DX = 0.0002 ! ! D10 66.2734 -DE/DX = -0.0009 ! ! D11 -109.1155 -DE/DX = -0.0002 ! ! D12 -207.6225 -DE/DX = -0.0004 ! ! D13 33.2171 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.06225 NET REACTION COORDINATE UP TO THIS POINT = 6.09390 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084810( 1) 3 3 H 1 1.083413( 2) 2 107.847( 16) 4 4 C 1 1.507845( 3) 3 110.386( 17) 2 120.745( 30) 0 5 5 C 4 1.315482( 4) 1 123.753( 18) 3 32.856( 31) 0 6 6 H 5 1.071172( 5) 4 121.836( 19) 1 -3.440( 32) 0 7 7 H 5 1.074404( 6) 4 121.991( 20) 1 176.170( 33) 0 8 8 H 4 1.076336( 7) 1 116.265( 21) 5 175.686( 34) 0 9 9 H 5 3.590902( 8) 4 99.395( 22) 1 65.068( 35) 0 10 10 C 5 3.071958( 9) 4 83.186( 23) 1 66.273( 36) 0 11 11 C 10 1.316232( 10) 5 83.169( 24) 4 -54.067( 37) 0 12 12 H 10 1.072112( 11) 5 76.716( 25) 4 70.911( 38) 0 13 13 C 11 1.507672( 12) 10 123.756( 26) 5 66.262( 39) 0 14 14 H 11 1.076267( 13) 10 119.818( 27) 5 -109.262( 40) 0 15 15 H 13 1.084505( 14) 11 110.398( 28) 10 -207.973( 41) 0 16 16 H 13 1.083934( 15) 11 110.386( 29) 10 32.870( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084810 3 1 0 1.031280 0.000000 -0.332032 4 6 0 -0.721413 1.214755 -0.526811 5 6 0 -0.457748 1.775313 -1.687307 6 1 0 0.336786 1.426893 -2.315580 7 1 0 -1.029759 2.603905 -2.062250 8 1 0 -1.538102 1.580395 0.071373 9 1 0 -1.451699 -0.898113 -3.868919 10 6 0 -1.547074 -0.872484 -2.800619 11 6 0 -0.638951 -1.398489 -2.006203 12 1 0 -2.422609 -0.388663 -2.414896 13 6 0 -0.691007 -1.312705 -0.501874 14 1 0 0.236169 -1.862528 -2.427135 15 1 0 -0.186727 -2.163589 -0.057073 16 1 0 -1.719154 -1.319003 -0.158676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084810 0.000000 3 H 1.083413 1.752421 0.000000 4 C 1.507845 2.143219 2.141378 0.000000 5 C 2.491641 3.323537 2.684345 1.315482 0.000000 6 H 2.740686 3.702985 2.540238 2.089134 1.071172 7 H 3.477585 4.212447 3.744577 2.093415 1.074404 8 H 2.206468 2.427027 3.043371 1.076336 2.073189 9 H 4.228779 5.239605 4.413769 4.020847 3.590902 10 C 3.316343 4.272145 3.674651 3.195072 3.071958 11 C 2.527624 3.452302 2.747415 3.004071 3.194926 12 H 3.442647 4.274112 4.052003 3.004976 3.012118 13 C 1.566065 2.172153 2.172167 2.527765 3.315948 14 H 3.068512 3.982278 2.913875 3.741371 3.776606 15 H 2.172382 2.453545 2.498052 3.452499 4.271542 16 H 2.172657 2.498303 3.055275 2.747898 3.674595 6 7 8 9 10 6 H 0.000000 7 H 1.821258 0.000000 8 H 3.039131 2.420399 0.000000 9 H 3.319215 3.963106 4.655788 0.000000 10 C 3.011864 3.591390 3.776908 1.072855 0.000000 11 C 3.005089 4.021819 3.741463 2.092999 1.316232 12 H 3.304598 3.319616 3.292579 1.821095 1.072112 13 C 3.442569 4.229581 3.068584 3.476712 2.492162 14 H 3.292849 4.656687 4.609153 2.420276 2.073556 15 H 4.273931 5.240271 3.982478 4.210909 3.323333 16 H 4.052045 4.414529 2.914140 3.743606 2.684931 11 12 13 14 15 11 C 0.000000 12 H 2.090027 0.000000 13 C 1.507672 2.740794 0.000000 14 H 1.076267 3.039988 2.206488 0.000000 15 H 2.142194 3.702548 1.084505 2.426247 0.000000 16 H 2.141615 2.539864 1.083934 3.043783 1.752707 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8465 H2-C1-C4=110.4494 H3-C1-C4=110.386 C1-C4-C5=123.7533 C4-C5-H6=121.836 C4-C5-H7=121.9909 H6-C5-H7=116.1721 C1-C4-H8=116.2654 C5-C4-H8=119.8417 C4-C5-H9= 99.3946 H6-C5-H9= 66.8468 H7-C5-H9=102.4027 C4-C5-C10= 83.1859 H6-C5-C10= 76.7089 H7-C5-C10=110.4544 H9-C5-C10= 16.253 C5-C10-C11= 83.1691 C5-C10-H12= 76.7164 C11-C10-H12=121.7784 C10-C11-C13=123.7558 C10-C11-H14=119.8181 C13-C11-H14=116.2854 C11-C13-H15=110.3978 C11-C13-H16=110.3859 H15-C13-H16=107.8566 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752003 1.192596 -0.218046 2 1 0 -1.218233 2.103704 0.141569 3 1 0 -0.801104 1.199313 -1.300325 4 6 0 -1.464742 -0.016705 0.332582 5 6 0 -1.510316 -1.180044 -0.279839 6 1 0 -1.080212 -1.325045 -1.250095 7 1 0 -1.974908 -2.040153 0.165928 8 1 0 -1.893008 0.088852 1.314389 9 1 0 1.974320 -2.039581 -0.165448 10 6 0 1.510280 -1.180714 0.279560 11 6 0 1.464723 -0.016474 -0.332759 12 1 0 1.079849 -1.325064 1.250806 13 6 0 0.752077 1.192519 0.218192 14 1 0 1.892884 0.088956 -1.314550 15 1 0 1.218940 2.102952 -0.141395 16 1 0 0.801362 1.198988 1.300985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7169766 3.2119436 2.1701689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7592115962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.685175255 A.U. after 12 cycles Convg = 0.8412D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255428 -0.000125308 -0.001435481 2 1 0.000252300 0.000098905 -0.000280424 3 1 0.000329362 -0.000037468 -0.000387300 4 6 0.000345443 0.000849138 0.002200600 5 6 0.000423649 0.006114931 0.002584891 6 1 0.000954165 0.000181750 -0.000400953 7 1 0.000325581 0.000231562 0.000717114 8 1 0.000119839 -0.000043079 0.000101901 9 1 0.000106845 -0.000785295 -0.000853307 10 6 -0.000771769 -0.005688259 -0.001489683 11 6 -0.000229942 -0.001801497 -0.000341552 12 1 -0.000477960 -0.000324103 -0.000164881 13 6 -0.001275847 0.001215558 -0.000433172 14 1 0.000007978 -0.000124001 0.000135219 15 1 -0.000271755 -0.000007912 0.000129822 16 1 -0.000093316 0.000245077 -0.000082794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006114931 RMS 0.001429531 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000280( 1) 3 H 1 0.000432( 2) 2 -0.000517( 16) 4 C 1 -0.000283( 3) 3 -0.000425( 17) 2 -0.000193( 30) 0 5 C 4 -0.000401( 4) 1 -0.006994( 18) 3 -0.000992( 31) 0 6 H 5 0.000884( 5) 4 0.000372( 19) 1 -0.000925( 32) 0 7 H 5 -0.000245( 6) 4 -0.000811( 20) 1 0.001161( 33) 0 8 H 4 -0.000049( 7) 1 -0.000240( 21) 5 0.000185( 34) 0 9 H 5 0.001073( 8) 4 0.001818( 22) 1 -0.002433( 35) 0 10 C 5 0.007508( 9) 4 -0.003115( 23) 1 0.000623( 36) 0 11 C 10 -0.001454( 10) 5 0.000125( 24) 4 0.008837( 37) 0 12 H 10 0.000185( 11) 5 0.001147( 25) 4 0.000152( 38) 0 13 C 11 -0.000246( 12) 10 -0.006848( 26) 5 -0.001514( 39) 0 14 H 11 0.000007( 13) 10 0.000312( 27) 5 -0.000178( 40) 0 15 H 13 -0.000067( 14) 11 0.000354( 28) 10 -0.000457( 41) 0 16 H 13 0.000061( 15) 11 -0.000189( 29) 10 -0.000483( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008837212 RMS 0.002503547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 62 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38322 B2 0.00732 0.36958 B3 0.00747 0.01007 0.50901 B4 0.00969 0.00608 0.05291 0.63730 B5 0.00211 0.00208 -0.00546 -0.01718 0.39942 B6 0.00026 -0.00091 0.00144 0.01650 0.00462 B7 0.00104 -0.00041 0.00786 0.00399 -0.00082 B8 -0.00069 0.00358 0.00200 -0.00212 -0.00214 B9 -0.00164 -0.01583 -0.03317 0.04426 0.01167 B10 0.00496 0.01474 -0.01468 0.00435 -0.00365 B11 -0.00106 0.00081 -0.00530 -0.00108 -0.00031 B12 -0.00152 0.00543 -0.03906 -0.02100 -0.00389 B13 0.00015 -0.00002 0.00168 -0.00024 -0.00037 B14 0.00372 -0.00058 -0.00648 -0.00125 0.00054 B15 -0.00929 -0.00605 0.00861 0.01144 0.00076 A1 0.00457 0.02316 -0.02232 -0.02987 -0.00340 A2 -0.01272 0.01185 0.01529 -0.01138 0.00255 A3 0.01603 -0.02395 0.07522 0.18389 0.00363 A4 -0.00185 0.00052 -0.00011 0.02442 0.00361 A5 0.00086 -0.00334 0.01213 0.02702 -0.01987 A6 -0.00143 0.00234 0.04123 -0.03750 -0.00407 A7 0.01354 0.04390 0.00186 -0.04891 -0.03242 A8 -0.00056 -0.07689 -0.06769 0.32011 0.08136 A9 -0.00189 -0.02489 -0.12216 0.11217 0.03530 A10 0.00260 0.00206 0.00696 -0.00451 -0.00281 A11 0.00042 -0.01075 -0.07534 0.00569 0.01364 A12 0.00092 -0.00240 -0.00083 0.00100 0.00074 A13 0.00364 0.00075 0.01516 -0.00632 -0.00169 A14 -0.00199 0.00197 0.00252 0.00065 -0.00118 D1 0.00561 -0.00079 0.01248 -0.02399 0.00530 D2 -0.00672 0.01259 0.00002 -0.04805 -0.00698 D3 -0.00118 0.00136 -0.00988 0.01258 0.01436 D4 0.00049 0.00119 0.00544 -0.00615 -0.00661 D5 -0.00035 0.00074 -0.00348 0.00990 0.00104 D6 -0.00063 -0.01001 0.00208 0.03914 0.00131 D7 0.00064 0.00920 0.02897 0.05022 0.00272 D8 -0.00155 0.02668 0.06578 -0.11312 -0.01029 D9 -0.00040 0.00595 -0.00345 0.00181 -0.00128 D10 0.00486 -0.00517 -0.03204 -0.01258 0.01866 D11 0.00118 -0.00236 0.00220 -0.00146 -0.00114 D12 0.00245 -0.00004 0.02711 0.02510 0.00350 D13 0.00314 0.00479 0.00663 -0.03703 -0.00570 B6 B7 B8 B9 B10 B6 0.39288 B7 0.00106 0.38794 B8 -0.00006 -0.00299 0.15908 B9 -0.00321 0.00295 -0.08156 0.24708 B10 0.00716 0.00197 -0.00265 0.06334 0.60482 B11 0.00105 0.00005 0.00534 0.00116 0.00502 B12 -0.00036 0.00084 0.00184 -0.03319 0.04573 B13 -0.00017 -0.00119 -0.00397 0.00580 0.00809 B14 0.00033 0.00039 -0.00084 0.00747 0.00339 B15 0.00018 0.00095 0.00565 -0.01908 0.01147 A1 -0.00110 0.00181 -0.00229 -0.00730 -0.00961 A2 -0.00159 0.00763 -0.00265 -0.00742 -0.00384 A3 0.01114 -0.02100 0.00840 0.07843 0.01126 A4 -0.02012 0.00506 -0.00232 -0.00723 -0.01168 A5 0.00205 -0.00155 -0.00120 -0.00576 -0.01095 A6 0.00087 0.00129 0.00073 -0.00340 -0.00040 A7 0.00143 0.00830 1.10926 -0.46961 -0.00412 A8 -0.00925 -0.00767 -1.06503 0.96179 0.15155 A9 -0.00340 -0.00328 0.05071 0.51840 0.25809 A10 0.00136 0.00124 0.00124 0.04052 -0.02888 A11 0.00191 0.00164 0.00945 0.08553 0.21234 A12 -0.00009 0.00064 -0.00141 0.00318 0.04198 A13 0.00013 0.00077 -0.00170 -0.00595 -0.01124 A14 0.00069 -0.00082 -0.00140 -0.00698 -0.00249 D1 0.00039 0.00132 0.00201 -0.00536 0.02422 D2 -0.00062 -0.00196 -0.00012 0.01322 -0.01283 D3 0.00880 0.00069 0.00549 -0.04200 0.00780 D4 -0.00886 -0.00146 -0.00445 0.02581 0.00239 D5 -0.00055 0.00565 -0.00069 -0.00002 0.00048 D6 0.00115 -0.00139 -0.10086 0.10079 0.06510 D7 -0.00534 0.00078 0.12203 0.13791 -0.06479 D8 -0.00445 0.00171 0.00063 -0.00747 -0.08831 D9 0.00078 -0.00117 -0.00649 0.00170 0.03427 D10 -0.00795 -0.00005 0.03308 0.20901 0.11087 D11 -0.00003 0.00080 0.00769 -0.00835 0.00024 D12 -0.00002 0.00108 0.00317 -0.00792 -0.01520 D13 -0.00096 -0.00022 -0.00466 0.02015 -0.03067 B11 B12 B13 B14 B15 B11 0.39808 B12 -0.00367 0.51621 B13 0.00029 0.00721 0.38695 B14 -0.00114 0.00028 0.00187 0.39087 B15 0.00000 0.00834 0.00061 0.00845 0.37440 A1 -0.00122 0.02177 -0.00055 -0.00126 0.00409 A2 -0.00241 0.00678 0.00049 -0.00261 0.00508 A3 -0.00033 -0.08381 0.00449 0.00513 -0.00191 A4 0.00061 0.00395 -0.00098 0.00010 -0.00157 A5 -0.00214 0.00485 0.00056 -0.00035 -0.00141 A6 -0.00033 -0.00004 0.00001 -0.00054 0.00000 A7 0.00525 0.00595 0.01790 0.00541 0.01166 A8 0.02054 -0.15604 -0.01887 0.02500 -0.02595 A9 0.03413 -0.08296 -0.00538 0.03968 -0.03259 A10 -0.01467 0.00843 -0.00194 0.00037 0.00047 A11 -0.00148 0.02874 -0.02041 0.01963 -0.01959 A12 0.00334 -0.04057 0.00219 0.00104 -0.00437 A13 -0.00232 0.04481 -0.00151 0.00003 -0.01079 A14 0.00253 0.04430 0.00465 -0.01757 0.00034 D1 -0.00336 0.02514 0.00238 0.00137 -0.00407 D2 0.00148 0.03687 -0.00179 0.00066 0.00090 D3 0.00051 -0.00734 -0.00115 -0.00002 -0.00133 D4 0.00249 0.00279 -0.00117 0.00088 0.00052 D5 0.00229 -0.00171 -0.00066 0.00025 0.00075 D6 -0.07521 0.02323 -0.00785 0.00238 0.00252 D7 0.09261 -0.05625 0.00610 0.01350 -0.00980 D8 -0.02134 0.08597 -0.01013 -0.00294 0.01390 D9 0.00003 -0.00385 0.00236 0.00031 0.00289 D10 0.02099 0.02755 0.00237 0.01499 -0.00215 D11 -0.00281 -0.00836 -0.00517 0.00017 -0.00086 D12 -0.00603 -0.00651 0.00240 0.00723 0.01307 D13 0.00224 0.00702 -0.00359 -0.01349 -0.00368 A1 A2 A3 A4 A5 A1 0.26055 A2 0.11668 0.28500 A3 -0.07245 -0.02157 0.79208 A4 -0.00007 -0.00022 -0.03665 0.26699 A5 -0.00432 -0.00505 0.02023 0.09360 0.26404 A6 0.00479 0.02335 0.13724 -0.02187 0.00617 A7 0.01072 -0.00817 -0.01511 0.01440 0.01471 A8 -0.11860 -0.04468 0.76446 -0.03411 -0.04034 A9 -0.08240 -0.06096 0.49080 -0.02950 -0.04396 A10 -0.00415 -0.00389 0.01319 -0.00593 0.00140 A11 -0.01651 0.00719 0.13603 -0.01574 -0.01514 A12 -0.00019 0.00094 0.00461 -0.00133 0.00005 A13 -0.00130 -0.00279 -0.01766 0.00072 0.00065 A14 0.00003 0.00072 0.00837 -0.00107 -0.00085 D1 -0.02789 -0.05888 -0.07631 -0.00375 0.00002 D2 0.03924 -0.03113 -0.14217 0.00101 0.00127 D3 0.00374 0.00296 -0.01330 -0.01188 -0.04973 D4 -0.00592 -0.00217 0.00494 0.04857 0.01808 D5 0.00466 -0.01093 -0.02933 -0.00476 0.00433 D6 -0.00133 -0.01237 -0.07353 -0.00030 -0.00701 D7 -0.03571 -0.05141 0.27827 -0.03024 0.01370 D8 0.02413 -0.04693 -0.32311 0.01456 0.01180 D9 -0.00114 -0.00225 0.00678 -0.00111 0.00058 D10 -0.03078 -0.04892 0.04224 -0.01475 -0.01678 D11 0.00042 0.00102 -0.00061 0.00119 0.00035 D12 -0.00468 0.00016 0.00581 -0.00322 -0.00246 D13 0.00679 -0.00304 -0.06550 0.00584 0.00513 A6 A7 A8 A9 A10 A6 0.29824 A7 0.00134 11.57571 A8 -0.00937 -11.48682 14.55593 A9 -0.01182 0.01310 2.64252 3.20039 A10 -0.00096 -0.03788 0.08549 0.08602 0.19639 A11 -0.00507 0.07429 0.41916 0.76057 0.01194 A12 0.00028 -0.00809 0.01479 -0.00005 -0.00559 A13 0.00095 0.01854 -0.07641 -0.09116 -0.00149 A14 -0.00055 -0.00494 -0.03657 -0.03329 -0.00255 D1 -0.00096 -0.00032 -0.10548 -0.00752 0.00033 D2 0.00137 0.01920 -0.15987 -0.02004 -0.00256 D3 -0.00891 0.00127 0.02526 -0.02844 -0.00809 D4 -0.00450 -0.01226 -0.00691 0.04146 -0.00637 D5 -0.02714 -0.00539 0.01075 0.00636 0.00038 D6 -0.00059 -0.61458 0.76649 -0.04299 0.10763 D7 -0.00313 0.72564 0.41080 1.25776 -0.06961 D8 0.00539 0.24087 -0.47835 -0.25719 0.04262 D9 0.00032 -0.14234 0.20996 0.01404 -0.00312 D10 -0.00351 0.06895 1.16766 1.32928 0.00990 D11 -0.00018 -0.02426 0.01621 -0.01349 -0.02653 D12 0.00049 0.01379 -0.03534 -0.11089 0.00199 D13 0.00149 0.00422 0.01769 -0.01355 0.00064 A11 A12 A13 A14 D1 A11 0.79472 A12 0.14374 0.29836 A13 -0.01240 0.00568 0.26234 A14 -0.01420 -0.02231 0.08998 0.26327 D1 0.00515 0.00042 -0.00161 0.00040 0.16158 D2 -0.06545 -0.00263 0.00327 -0.00241 0.10354 D3 -0.00674 -0.00114 0.00227 0.00272 0.00010 D4 0.01007 0.00021 -0.00264 -0.00222 0.00208 D5 -0.00036 0.00039 -0.00015 -0.00077 0.01757 D6 0.00372 -0.01597 0.02143 -0.01177 -0.01855 D7 0.04340 0.01605 -0.04039 -0.02717 0.01037 D8 -0.29747 -0.03015 0.03382 -0.04620 0.04758 D9 0.00185 0.01785 0.00069 -0.00064 -0.00154 D10 0.18355 -0.02873 -0.01671 -0.05566 0.01192 D11 0.02831 0.02707 -0.00382 0.00439 -0.00080 D12 -0.08444 0.00541 -0.02198 -0.05112 0.00273 D13 -0.04607 0.00714 0.05554 0.01363 -0.00566 D2 D3 D4 D5 D6 D2 0.23036 D3 -0.00146 0.15180 D4 -0.00389 -0.03161 0.13662 D5 0.03674 -0.01998 -0.01542 0.09884 D6 0.01893 0.00013 -0.00341 0.00421 2.68438 D7 0.10862 -0.10217 -0.04644 -0.00470 -2.54733 D8 0.20390 -0.00257 -0.00037 -0.00382 0.61908 D9 0.00059 -0.00015 -0.00432 -0.00125 0.38657 D10 0.05436 -0.01187 0.01539 0.00136 0.14722 D11 0.00076 0.00000 -0.00027 -0.00168 0.01517 D12 -0.00311 0.00025 0.00189 0.00022 -0.00108 D13 0.02188 0.00130 -0.00460 -0.00111 0.02107 D7 D8 D9 D10 D11 D7 3.57351 D8 -0.25819 1.05165 D9 -0.35071 -0.12188 0.27454 D10 0.62075 0.35961 0.03614 1.12389 D11 -0.01533 0.00388 0.00413 -0.06192 0.09914 D12 0.00125 0.04159 -0.00215 0.00040 -0.01594 D13 0.04237 0.15802 0.00228 0.16430 -0.01836 D12 D13 D12 0.14545 D13 -0.04591 0.17561 ANGLE THETA= 124.98817 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 87 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04999 -0.00017 0.00000 -0.00038 -0.00038 2.04961 B2 2.04735 0.00037 0.00000 0.00073 0.00073 2.04808 B3 2.84941 -0.00009 0.00000 -0.00026 -0.00026 2.84916 B4 2.48590 0.00049 0.00000 0.00147 0.00147 2.48737 B5 2.02422 0.00117 0.00000 0.00266 0.00266 2.02688 B6 2.03033 -0.00051 0.00000 -0.00112 -0.00112 2.02920 B7 2.03398 -0.00014 0.00000 -0.00026 -0.00026 2.03372 B8 6.78582 0.00045 0.00000 0.00058 0.00058 6.78640 B9 5.80516 0.00001 0.00000 -0.00025 -0.00025 5.80491 B10 2.48732 -0.00008 0.00000 0.00002 0.00002 2.48734 B11 2.02600 0.00040 0.00000 0.00086 0.00086 2.02686 B12 2.84909 -0.00002 0.00000 -0.00001 -0.00001 2.84907 B13 2.03385 -0.00005 0.00000 -0.00010 -0.00010 2.03375 B14 2.04942 0.00007 0.00000 0.00020 0.00020 2.04962 B15 2.04834 -0.00003 0.00000 -0.00015 -0.00015 2.04819 A1 1.88228 -0.00002 0.00000 -0.00029 -0.00029 1.88199 A2 1.92660 0.00005 0.00000 0.00006 0.00006 1.92666 A3 2.15990 -0.00001 0.00000 -0.00021 -0.00021 2.15970 A4 2.12644 -0.00015 0.00000 -0.00059 -0.00059 2.12585 A5 2.12914 -0.00012 0.00000 -0.00048 -0.00048 2.12866 A6 2.02921 0.00010 0.00000 0.00047 0.00047 2.02969 A7 1.73476 0.00051 0.00000 0.00022 0.00022 1.73498 A8 1.45187 -0.00031 0.00000 -0.00002 -0.00002 1.45185 A9 1.45157 0.00005 0.00000 0.00020 0.00020 1.45177 A10 1.33895 0.00005 0.00000 0.00038 0.00038 1.33934 A11 2.15995 -0.00011 0.00000 -0.00015 -0.00015 2.15979 A12 2.09122 0.00003 0.00000 0.00004 0.00004 2.09126 A13 1.92681 0.00000 0.00000 -0.00003 -0.00003 1.92677 A14 1.92660 0.00003 0.00000 0.00007 0.00007 1.92667 D1 2.10739 -0.00020 0.00000 -0.00139 -0.00139 2.10600 D2 0.57344 0.00000 0.00000 0.00076 0.00076 0.57420 D3 -0.06003 -0.00009 0.00000 -0.00105 -0.00105 -0.06109 D4 3.07475 0.00002 0.00000 0.00007 0.00007 3.07481 D5 3.06630 -0.00002 0.00000 -0.00053 -0.00053 3.06577 D6 1.13565 -0.00019 0.00000 -0.00060 -0.00060 1.13505 D7 1.15668 0.00006 0.00000 -0.00037 -0.00037 1.15632 D8 -0.94364 -0.00005 0.00000 0.00008 0.00008 -0.94356 D9 1.23764 0.00006 0.00000 0.00036 0.00036 1.23799 D10 1.15649 -0.00002 0.00000 -0.00012 -0.00012 1.15637 D11 -1.90697 0.00001 0.00000 0.00016 0.00016 -1.90681 D12 -3.62982 -0.00006 0.00000 -0.00025 -0.00025 -3.63007 D13 0.57369 0.00004 0.00000 0.00047 0.00047 0.57417 Item Value Threshold Pt 62 Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.002657 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in energy=-3.143451D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084609( 1) 3 3 H 1 1.083797( 2) 2 107.830( 16) 4 4 C 1 1.507709( 3) 3 110.389( 17) 2 120.665( 30) 0 5 5 C 4 1.316260( 4) 1 123.741( 18) 3 32.900( 31) 0 6 6 H 5 1.072578( 5) 4 121.802( 19) 1 -3.500( 32) 0 7 7 H 5 1.073809( 6) 4 121.963( 20) 1 176.174( 33) 0 8 8 H 4 1.076197( 7) 1 116.293( 21) 5 175.656( 34) 0 9 9 H 5 3.591208( 8) 4 99.407( 22) 1 65.034( 35) 0 10 10 C 5 3.071825( 9) 4 83.185( 23) 1 66.252( 36) 0 11 11 C 10 1.316244( 10) 5 83.180( 24) 4 -54.062( 37) 0 12 12 H 10 1.072566( 11) 5 76.738( 25) 4 70.932( 38) 0 13 13 C 11 1.507665( 12) 10 123.747( 26) 5 66.255( 39) 0 14 14 H 11 1.076212( 13) 10 119.820( 27) 5 -109.252( 40) 0 15 15 H 13 1.084614( 14) 11 110.396( 28) 10 -207.987( 41) 0 16 16 H 13 1.083854( 15) 11 110.390( 29) 10 32.897( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084609 3 1 0 1.031741 0.000000 -0.331851 4 6 0 -0.720750 1.215623 -0.525324 5 6 0 -0.456785 1.777288 -1.686097 6 1 0 0.339137 1.428507 -2.314813 7 1 0 -1.028211 2.606182 -2.059558 8 1 0 -1.537290 1.581229 0.072835 9 1 0 -1.451137 -0.894159 -3.870453 10 6 0 -1.547251 -0.869118 -2.801235 11 6 0 -0.639411 -1.396333 -2.007279 12 1 0 -2.423208 -0.385176 -2.415364 13 6 0 -0.691499 -1.311544 -0.502902 14 1 0 0.235468 -1.860382 -2.428561 15 1 0 -0.187960 -2.163288 -0.058641 16 1 0 -1.719558 -1.317880 -0.159691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084609 0.000000 3 H 1.083797 1.752384 0.000000 4 C 1.507709 2.142219 2.141587 0.000000 5 C 2.492053 3.323284 2.684855 1.316260 0.000000 6 H 2.741169 3.702933 2.540171 2.090682 1.072578 7 H 3.477238 4.211316 3.744403 2.093337 1.073809 8 H 2.206547 2.426362 3.043679 1.076197 2.073589 9 H 4.229152 5.240034 4.414285 4.021758 3.591208 10 C 3.316063 4.271901 3.674837 3.195156 3.071825 11 C 2.527402 3.452298 2.747645 3.004184 3.195055 12 H 3.443005 4.274355 4.052908 3.005524 3.012457 13 C 1.565640 2.172213 2.172318 2.527436 3.316010 14 H 3.068286 3.982315 2.913978 3.741453 3.776653 15 H 2.172230 2.454010 2.498425 3.452347 4.271887 16 H 2.172370 2.498394 3.055503 2.747716 3.674857 6 7 8 9 10 6 H 0.000000 7 H 1.822557 0.000000 8 H 3.040587 2.420081 0.000000 9 H 3.319620 3.963659 4.656661 0.000000 10 C 3.012333 3.591267 3.776848 1.073822 0.000000 11 C 3.005305 4.021694 3.741515 2.093442 1.316244 12 H 3.306072 3.319765 3.292831 1.822436 1.072566 13 C 3.442836 4.229082 3.068383 3.477307 2.492066 14 H 3.292488 4.656527 4.609158 2.420181 2.073542 15 H 4.274241 5.239994 3.982384 4.211439 3.323308 16 H 4.052829 4.414263 2.914125 3.744509 2.684927 11 12 13 14 15 11 C 0.000000 12 H 2.090671 0.000000 13 C 1.507665 2.741257 0.000000 14 H 1.076212 3.040553 2.206503 0.000000 15 H 2.142246 3.702994 1.084614 2.426431 0.000000 16 H 2.141601 2.540299 1.083854 3.043716 1.752347 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.83 H2-C1-C4=110.391 H3-C1-C4=110.3893 C1-C4-C5=123.7414 C4-C5-H6=121.802 C4-C5-H7=121.9634 H6-C5-H7=116.2338 C1-C4-H8=116.2925 C5-C4-H8=119.8245 C4-C5-H9= 99.4071 H6-C5-H9= 66.8606 H7-C5-H9=102.435 C4-C5-C10= 83.1848 H6-C5-C10= 76.7316 H7-C5-C10=110.4784 H9-C5-C10= 16.2677 C5-C10-C11= 83.1804 C5-C10-H12= 76.7384 C11-C10-H12=121.8035 C10-C11-C13=123.7471 C10-C11-H14=119.8201 C13-C11-H14=116.291 C11-C13-H15=110.396 C11-C13-H16=110.39 H15-C13-H16=107.8222 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751874 1.192489 -0.218121 2 1 0 -1.218930 2.103010 0.141305 3 1 0 -0.801282 1.199219 -1.300770 4 6 0 -1.464802 -0.016425 0.332739 5 6 0 -1.510141 -1.180601 -0.279779 6 1 0 -1.079758 -1.325162 -1.251528 7 1 0 -1.974787 -2.039845 0.166169 8 1 0 -1.893041 0.088912 1.314428 9 1 0 1.974920 -2.039788 -0.166113 10 6 0 1.510294 -1.180479 0.279762 11 6 0 1.464753 -0.016308 -0.332715 12 1 0 1.080045 -1.325138 1.251542 13 6 0 0.751770 1.192542 0.218094 14 1 0 1.892885 0.089020 -1.314470 15 1 0 1.218759 2.103136 -0.141246 16 1 0 0.801195 1.199330 1.300800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7164005 3.2119396 2.1701936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7457262420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.685178834 A.U. after 8 cycles Convg = 0.7324D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577348 0.000105017 -0.001481402 2 1 0.000262209 -0.000039079 -0.000122249 3 1 0.000063532 -0.000045019 -0.000339388 4 6 0.000618622 0.001248245 0.001055974 5 6 0.001223288 0.005062617 0.003181634 6 1 0.000111947 0.000554606 0.000169880 7 1 0.000150944 0.000542369 0.000479010 8 1 0.000055837 -0.000026762 0.000171958 9 1 -0.000023642 -0.000735144 -0.000147505 10 6 -0.000903609 -0.005639316 -0.002120634 11 6 -0.000316734 -0.001715428 -0.000294490 12 1 -0.000167765 -0.000470034 -0.000295828 13 6 -0.001261114 0.000952536 -0.000380717 14 1 0.000034155 -0.000133053 0.000123477 15 1 -0.000258776 0.000053172 0.000090194 16 1 -0.000166242 0.000285273 -0.000089914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005639316 RMS 0.001353974 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000122( 1) 3 H 1 0.000164( 2) 2 -0.000537( 16) 4 C 1 -0.000262( 3) 3 -0.000533( 17) 2 0.000076( 30) 0 5 C 4 -0.001477( 4) 1 -0.007001( 18) 3 -0.000941( 31) 0 6 H 5 -0.000197( 5) 4 0.000508( 19) 1 -0.000857( 32) 0 7 H 5 0.000172( 6) 4 -0.000602( 20) 1 0.001127( 33) 0 8 H 4 0.000044( 7) 1 -0.000290( 21) 5 0.000193( 34) 0 9 H 5 0.000643( 8) 4 -0.002019( 22) 1 -0.001649( 35) 0 10 C 5 0.007900( 9) 4 0.001101( 23) 1 0.000080( 36) 0 11 C 10 -0.001467( 10) 5 0.000639( 24) 4 0.009048( 37) 0 12 H 10 -0.000181( 11) 5 0.001104( 25) 4 0.000163( 38) 0 13 C 11 -0.000249( 12) 10 -0.006736( 26) 5 -0.001132( 39) 0 14 H 11 0.000037( 13) 10 0.000312( 27) 5 -0.000170( 40) 0 15 H 13 -0.000125( 14) 11 0.000318( 28) 10 -0.000376( 41) 0 16 H 13 0.000128( 15) 11 -0.000246( 29) 10 -0.000565( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009047560 RMS 0.002486239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 62 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38357 B2 0.00858 0.36313 B3 0.00619 0.01333 0.50806 B4 0.00214 0.00958 0.05857 0.71454 B5 0.00123 -0.01006 0.00418 0.02677 0.39417 B6 0.00014 0.00485 -0.00256 0.00187 0.01005 B7 0.00065 0.00173 0.00676 0.00256 0.00307 B8 -0.00126 -0.00073 0.00571 0.01651 -0.00258 B9 0.00435 -0.02465 -0.03332 -0.00012 -0.02816 B10 0.00319 0.01869 -0.01560 0.01368 0.00919 B11 -0.00088 -0.00443 -0.00175 0.01141 -0.00563 B12 -0.00199 0.00650 -0.03931 -0.01853 -0.00045 B13 -0.00015 0.00109 0.00122 0.00021 0.00221 B14 0.00382 -0.00156 -0.00588 0.00041 -0.00077 B15 -0.00842 -0.00720 0.00849 0.00464 -0.00491 A1 0.00399 0.02424 -0.02247 -0.02625 0.00061 A2 -0.01346 0.01216 0.01587 -0.00373 0.00683 A3 0.01849 -0.02978 0.07674 0.17181 -0.01456 A4 -0.00114 0.00066 -0.00098 0.01592 -0.00010 A5 0.00195 -0.00315 0.01081 0.01384 -0.02569 A6 -0.00082 0.00029 0.04205 -0.03871 -0.00903 A7 0.00847 0.00536 0.03496 0.11697 -0.03659 A8 0.01544 -0.05891 -0.09789 0.08555 0.00912 A9 0.01090 -0.04802 -0.11944 0.02922 -0.05333 A10 0.00181 0.00335 0.00690 0.00104 0.00255 A11 0.00223 -0.01351 -0.07533 -0.00750 0.00151 A12 0.00099 -0.00257 -0.00078 0.00065 0.00021 A13 0.00315 0.00140 0.01521 -0.00261 0.00147 A14 -0.00228 0.00190 0.00288 0.00414 0.00031 D1 0.00781 -0.00239 0.01125 -0.04488 -0.00799 D2 -0.00712 0.01420 -0.00070 -0.04794 -0.00349 D3 -0.00037 0.00036 -0.01004 0.00602 0.00912 D4 -0.00026 0.00250 0.00530 -0.00120 -0.00146 D5 -0.00061 0.00145 -0.00371 0.01090 0.00304 D6 0.00162 -0.00496 -0.00397 -0.00084 -0.00676 D7 0.00475 -0.00753 0.03650 0.04946 -0.03343 D8 -0.00179 0.03000 0.06366 -0.11963 -0.00625 D9 -0.00118 0.00793 -0.00401 0.00534 0.00462 D10 0.01196 -0.01671 -0.03145 -0.06219 -0.02946 D11 0.00122 -0.00233 0.00214 -0.00191 -0.00130 D12 0.00342 -0.00125 0.02692 0.01725 -0.00280 D13 0.00180 0.00686 0.00660 -0.02734 0.00329 B6 B7 B8 B9 B10 B6 0.38940 B7 -0.00081 0.38723 B8 0.00143 -0.00162 0.15955 B9 0.01182 0.00605 -0.09758 0.26556 B10 0.00197 0.00062 0.00235 0.06160 0.60407 B11 0.00433 0.00175 0.00382 -0.01200 0.00962 B12 -0.00175 0.00048 0.00318 -0.03363 0.04552 B13 -0.00131 -0.00156 -0.00302 0.00666 0.00756 B14 0.00104 0.00071 -0.00127 0.00543 0.00415 B15 0.00228 0.00136 0.00335 -0.01604 0.01110 A1 -0.00268 0.00144 -0.00071 -0.00845 -0.00966 A2 -0.00301 0.00750 -0.00083 -0.01185 -0.00290 A3 0.01857 -0.01901 0.00136 0.07992 0.01262 A4 -0.01903 0.00504 -0.00396 -0.00180 -0.01299 A5 0.00378 -0.00157 -0.00377 0.00262 -0.01296 A6 0.00304 0.00197 -0.00112 -0.00477 0.00052 A7 0.01480 0.02057 1.11333 -0.61241 0.04047 A8 0.00735 -0.01285 -1.09927 1.12607 0.10796 A9 0.03115 0.00472 0.01559 0.54611 0.25839 A10 -0.00070 0.00079 0.00338 0.03840 -0.02877 A11 0.00651 0.00261 0.00458 0.09088 0.21190 A12 0.00013 0.00070 -0.00162 0.00322 0.04203 A13 -0.00105 0.00054 -0.00043 -0.00758 -0.01105 A14 0.00026 -0.00081 -0.00073 -0.00922 -0.00195 D1 0.00498 0.00192 -0.00354 0.00597 0.02205 D2 -0.00220 -0.00249 0.00115 0.01481 -0.01367 D3 0.01073 0.00104 0.00336 -0.03895 0.00738 D4 -0.01085 -0.00192 -0.00241 0.02408 0.00241 D5 -0.00139 0.00541 0.00007 0.00009 0.00024 D6 0.00205 -0.00294 -0.10515 0.13084 0.05662 D7 0.01104 0.00635 0.10882 0.12115 -0.05599 D8 -0.00674 0.00062 0.00189 -0.00001 -0.09102 D9 -0.00166 -0.00184 -0.00422 0.00155 0.03372 D10 0.01049 0.00397 0.01386 0.22794 0.10983 D11 0.00001 0.00080 0.00761 -0.00804 0.00017 D12 0.00230 0.00152 0.00061 -0.00429 -0.01570 D13 -0.00438 -0.00094 -0.00105 0.01625 -0.03037 B11 B12 B13 B14 B15 B11 0.39500 B12 -0.00244 0.51615 B13 0.00132 0.00707 0.38677 B14 -0.00180 0.00049 0.00205 0.39074 B15 -0.00184 0.00824 0.00071 0.00817 0.37489 A1 0.00017 0.02176 -0.00067 -0.00103 0.00389 A2 -0.00120 0.00703 0.00054 -0.00245 0.00440 A3 -0.00692 -0.08344 0.00529 0.00402 -0.00152 A4 -0.00030 0.00360 -0.00111 0.00000 -0.00076 A5 -0.00358 0.00431 0.00035 -0.00051 -0.00015 A6 -0.00228 0.00021 0.00033 -0.00089 -0.00015 A7 -0.00839 0.01788 0.02642 0.00163 -0.00880 A8 0.00775 -0.16765 -0.02494 0.02452 -0.00167 A9 0.00371 -0.08282 -0.00268 0.03481 -0.02776 A10 -0.01287 0.00846 -0.00208 0.00065 0.00011 A11 -0.00551 0.02863 -0.02013 0.01900 -0.01870 A12 0.00315 -0.04056 0.00221 0.00101 -0.00436 A13 -0.00129 0.04486 -0.00157 0.00019 -0.01105 A14 0.00290 0.04444 0.00471 -0.01753 0.00000 D1 -0.00731 0.02457 0.00236 0.00082 -0.00231 D2 0.00291 0.03664 -0.00205 0.00092 0.00109 D3 -0.00117 -0.00745 -0.00107 -0.00027 -0.00084 D4 0.00425 0.00279 -0.00132 0.00116 0.00022 D5 0.00304 -0.00178 -0.00077 0.00037 0.00074 D6 -0.07565 0.02096 -0.00921 0.00262 0.00691 D7 0.07783 -0.05387 0.00884 0.01082 -0.01186 D8 -0.01921 0.08524 -0.01076 -0.00250 0.01493 D9 0.00219 -0.00400 0.00208 0.00067 0.00281 D10 0.00480 0.02730 0.00360 0.01244 0.00102 D11 -0.00285 -0.00838 -0.00518 0.00016 -0.00081 D12 -0.00805 -0.00664 0.00250 0.00693 0.01365 D13 0.00523 0.00709 -0.00380 -0.01302 -0.00432 A1 A2 A3 A4 A5 A1 0.26060 A2 0.11705 0.28576 A3 -0.07228 -0.02280 0.78974 A4 -0.00054 -0.00106 -0.03489 0.26788 A5 -0.00505 -0.00635 0.02291 0.09499 0.26620 A6 0.00501 0.02322 0.13583 -0.02158 0.00661 A7 0.02487 0.00801 -0.07791 -0.00018 -0.00813 A8 -0.13356 -0.06777 0.82404 -0.01057 -0.00372 A9 -0.08361 -0.06928 0.48827 -0.01882 -0.02752 A10 -0.00403 -0.00333 0.01315 -0.00662 0.00033 A11 -0.01683 0.00587 0.13636 -0.01412 -0.01264 A12 -0.00018 0.00091 0.00454 -0.00128 0.00013 A13 -0.00120 -0.00242 -0.01785 0.00027 -0.00004 A14 0.00022 0.00106 0.00765 -0.00144 -0.00142 D1 -0.02878 -0.06096 -0.07357 -0.00140 0.00366 D2 0.03903 -0.03111 -0.14090 0.00086 0.00106 D3 0.00353 0.00231 -0.01284 -0.01110 -0.04853 D4 -0.00583 -0.00167 0.00503 0.04794 0.01711 D5 0.00462 -0.01083 -0.02895 -0.00493 0.00408 D6 -0.00415 -0.01629 -0.06179 0.00356 -0.00100 D7 -0.03344 -0.05158 0.26503 -0.02883 0.01581 D8 0.02332 -0.04756 -0.31920 0.01499 0.01248 D9 -0.00122 -0.00189 0.00769 -0.00164 -0.00023 D10 -0.03182 -0.05389 0.04256 -0.00855 -0.00721 D11 0.00039 0.00097 -0.00050 0.00124 0.00042 D12 -0.00493 -0.00062 0.00635 -0.00229 -0.00102 D13 0.00702 -0.00207 -0.06572 0.00464 0.00328 A6 A7 A8 A9 A10 A6 0.29765 A7 -0.01516 11.61094 A8 0.00293 -11.79116 15.14439 A9 -0.01637 -0.30003 2.97829 3.23273 A10 -0.00073 -0.01876 0.06418 0.08310 0.19662 A11 -0.00552 0.03090 0.46857 0.76839 0.01133 A12 0.00024 -0.00992 0.01651 -0.00013 -0.00559 A13 0.00104 0.02992 -0.08981 -0.09372 -0.00130 A14 -0.00067 0.00095 -0.04618 -0.03771 -0.00227 D1 -0.00083 -0.04975 -0.03920 0.01300 -0.00106 D2 0.00185 0.03061 -0.16715 -0.01546 -0.00280 D3 -0.00902 -0.01772 0.04824 -0.02345 -0.00845 D4 -0.00425 0.00595 -0.02666 0.03932 -0.00619 D5 -0.02695 0.00140 0.00482 0.00723 0.00035 D6 0.00210 -0.65264 0.85822 0.02005 0.10369 D7 -0.00816 0.60765 0.48540 1.20966 -0.06705 D8 0.00658 0.25210 -0.47425 -0.23960 0.04159 D9 0.00081 -0.12209 0.19137 0.01558 -0.00315 D10 -0.00554 -0.10238 1.35856 1.35532 0.00779 D11 -0.00016 -0.02494 0.01741 -0.01287 -0.02657 D12 0.00035 -0.00904 -0.00778 -0.10497 0.00156 D13 0.00183 0.03637 -0.01879 -0.01920 0.00108 A11 A12 A13 A14 D1 A11 0.79626 A12 0.14375 0.29836 A13 -0.01287 0.00567 0.26248 A14 -0.01487 -0.02233 0.09017 0.26342 D1 0.00850 0.00050 -0.00256 -0.00057 0.16717 D2 -0.06494 -0.00259 0.00315 -0.00235 0.10367 D3 -0.00585 -0.00113 0.00201 0.00240 0.00181 D4 0.00958 0.00021 -0.00248 -0.00196 0.00085 D5 -0.00031 0.00040 -0.00015 -0.00071 0.01737 D6 0.01279 -0.01563 0.01900 -0.01334 -0.00706 D7 0.03807 0.01566 -0.03919 -0.02779 0.00892 D8 -0.29518 -0.03004 0.03324 -0.04637 0.04970 D9 0.00184 0.01788 0.00073 -0.00042 -0.00231 D10 0.18898 -0.02872 -0.01841 -0.05823 0.02442 D11 0.02840 0.02707 -0.00385 0.00437 -0.00067 D12 -0.08338 0.00542 -0.02229 -0.05151 0.00477 D13 -0.04720 0.00713 0.05588 0.01413 -0.00812 D2 D3 D4 D5 D6 D2 0.22998 D3 -0.00129 0.15228 D4 -0.00415 -0.03192 0.13676 D5 0.03658 -0.01999 -0.01546 0.09879 D6 0.01721 0.00426 -0.00710 0.00300 2.69795 D7 0.11266 -0.10388 -0.04375 -0.00303 -2.52961 D8 0.20301 -0.00163 -0.00138 -0.00427 0.61869 D9 0.00016 -0.00026 -0.00439 -0.00139 0.38285 D10 0.05654 -0.00864 0.01374 0.00165 0.18255 D11 0.00074 0.00004 -0.00031 -0.00169 0.01536 D12 -0.00292 0.00083 0.00152 0.00020 0.00388 D13 0.02150 0.00065 -0.00425 -0.00114 0.01437 D7 D8 D9 D10 D11 D7 3.53136 D8 -0.24899 1.05022 D9 -0.34615 -0.12318 0.27421 D10 0.59777 0.36887 0.03643 1.14269 D11 -0.01522 0.00390 0.00409 -0.06156 0.09914 D12 -0.00084 0.04272 -0.00227 0.00424 -0.01589 D13 0.04638 0.15632 0.00228 0.16036 -0.01843 D12 D13 D12 0.14614 D13 -0.04668 0.17643 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.62556 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 87 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04961 0.00002 0.00005 -0.00004 0.00002 2.04963 B2 2.04808 0.00005 -0.00010 0.00027 0.00016 2.04824 B3 2.84916 0.00000 0.00004 -0.00004 0.00000 2.84915 B4 2.48737 -0.00015 -0.00021 -0.00016 -0.00037 2.48700 B5 2.02688 -0.00008 -0.00038 0.00027 -0.00012 2.02676 B6 2.02920 0.00002 0.00016 -0.00016 0.00000 2.02921 B7 2.03372 0.00000 0.00004 -0.00006 -0.00002 2.03369 B8 6.78640 -0.00004 -0.00009 0.00006 -0.00003 6.78637 B9 5.80491 0.00004 0.00003 0.00016 0.00019 5.80510 B10 2.48734 -0.00002 0.00000 -0.00011 -0.00011 2.48723 B11 2.02686 0.00000 -0.00012 0.00015 0.00003 2.02688 B12 2.84907 0.00001 0.00000 0.00003 0.00003 2.84911 B13 2.03375 -0.00001 0.00001 -0.00005 -0.00004 2.03371 B14 2.04962 -0.00001 -0.00003 0.00001 -0.00002 2.04960 B15 2.04819 0.00004 0.00002 0.00009 0.00011 2.04829 A1 1.88199 0.00000 0.00004 0.00002 0.00006 1.88205 A2 1.92666 -0.00001 -0.00001 0.00004 0.00003 1.92669 A3 2.15970 0.00003 0.00003 0.00009 0.00012 2.15981 A4 2.12585 0.00003 0.00009 0.00002 0.00011 2.12595 A5 2.12866 0.00005 0.00007 0.00012 0.00019 2.12885 A6 2.02969 -0.00002 -0.00007 0.00000 -0.00006 2.02962 A7 1.73498 -0.00005 -0.00003 -0.00005 -0.00008 1.73491 A8 1.45185 0.00004 0.00000 -0.00007 -0.00007 1.45178 A9 1.45177 0.00001 -0.00003 -0.00003 -0.00006 1.45171 A10 1.33934 -0.00003 -0.00006 -0.00012 -0.00017 1.33916 A11 2.15979 0.00002 0.00002 0.00001 0.00004 2.15983 A12 2.09126 0.00000 -0.00001 0.00004 0.00003 2.09129 A13 1.92677 0.00000 0.00000 0.00003 0.00003 1.92681 A14 1.92667 0.00000 -0.00001 0.00002 0.00001 1.92668 D1 2.10600 0.00009 0.00020 0.00035 0.00055 2.10655 D2 0.57420 -0.00003 -0.00011 -0.00030 -0.00041 0.57380 D3 -0.06109 0.00005 0.00015 0.00030 0.00046 -0.06063 D4 3.07481 -0.00003 -0.00001 -0.00011 -0.00012 3.07469 D5 3.06577 0.00001 0.00008 0.00012 0.00020 3.06597 D6 1.13505 0.00004 0.00009 0.00014 0.00022 1.13527 D7 1.15632 0.00002 0.00005 0.00012 0.00018 1.15650 D8 -0.94356 0.00000 -0.00001 -0.00004 -0.00005 -0.94361 D9 1.23799 -0.00002 -0.00005 -0.00007 -0.00012 1.23787 D10 1.15637 0.00003 0.00002 0.00009 0.00011 1.15647 D11 -1.90681 0.00000 -0.00002 -0.00002 -0.00004 -1.90685 D12 -3.63007 0.00003 0.00004 0.00005 0.00009 -3.62998 D13 0.57417 -0.00006 -0.00007 -0.00025 -0.00032 0.57385 Item Value Threshold Pt 62 Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in energy=-1.075722D-07 Optimization completed. -- Optimized point # 62 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0846 -DE/DX = -0.0001 ! ! B2 1.0839 -DE/DX = 0.0002 ! ! B3 1.5077 -DE/DX = -0.0003 ! ! B4 1.3161 -DE/DX = -0.0015 ! ! B5 1.0725 -DE/DX = -0.0002 ! ! B6 1.0738 -DE/DX = 0.0002 ! ! B7 1.0762 -DE/DX = 0.0 ! ! B8 3.5912 -DE/DX = 0.0006 ! ! B9 3.0719 -DE/DX = 0.0079 ! ! B10 1.3162 -DE/DX = -0.0015 ! ! B11 1.0726 -DE/DX = -0.0002 ! ! B12 1.5077 -DE/DX = -0.0002 ! ! B13 1.0762 -DE/DX = 0.0 ! ! B14 1.0846 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0001 ! ! A1 107.8336 -DE/DX = -0.0005 ! ! A2 110.391 -DE/DX = -0.0005 ! ! A3 123.7481 -DE/DX = -0.007 ! ! A4 121.8081 -DE/DX = 0.0005 ! ! A5 121.974 -DE/DX = -0.0006 ! ! A6 116.2889 -DE/DX = -0.0003 ! ! A7 99.4028 -DE/DX = -0.002 ! ! A8 83.1809 -DE/DX = 0.0011 ! ! A9 83.1769 -DE/DX = 0.0006 ! ! A10 76.7285 -DE/DX = 0.0011 ! ! A11 123.7492 -DE/DX = -0.0067 ! ! A12 119.822 -DE/DX = 0.0003 ! ! A13 110.3979 -DE/DX = 0.0003 ! ! A14 110.3908 -DE/DX = -0.0002 ! ! D1 120.6966 -DE/DX = 0.0001 ! ! D2 32.8761 -DE/DX = -0.0009 ! ! D3 -3.4739 -DE/DX = -0.0009 ! ! D4 176.1667 -DE/DX = 0.0011 ! ! D5 175.6674 -DE/DX = 0.0002 ! ! D6 65.0464 -DE/DX = -0.0016 ! ! D7 66.2623 -DE/DX = 0.0001 ! ! D8 -54.0651 -DE/DX = 0.009 ! ! D9 70.9247 -DE/DX = 0.0002 ! ! D10 66.261 -DE/DX = -0.0011 ! ! D11 -109.2547 -DE/DX = -0.0002 ! ! D12 -207.9824 -DE/DX = -0.0004 ! ! D13 32.8791 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.03177 NET REACTION COORDINATE UP TO THIS POINT = 6.19382 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084665( 1) 3 3 H 1 1.085342( 2) 2 107.825( 16) 4 4 C 1 1.507731( 3) 3 110.385( 17) 2 120.701( 30) 0 5 5 C 4 1.315686( 4) 1 123.799( 18) 3 32.510( 31) 0 6 6 H 5 1.072830( 5) 4 121.810( 19) 1 -3.319( 32) 0 7 7 H 5 1.073662( 6) 4 121.997( 20) 1 176.259( 33) 0 8 8 H 4 1.076149( 7) 1 116.254( 21) 5 175.796( 34) 0 9 9 H 5 3.610890( 8) 4 99.032( 22) 1 64.999( 35) 0 10 10 C 5 3.089155( 9) 4 82.936( 23) 1 66.254( 36) 0 11 11 C 10 1.316032( 10) 5 82.933( 24) 4 -53.974( 37) 0 12 12 H 10 1.073185( 11) 5 76.731( 25) 4 71.081( 38) 0 13 13 C 11 1.507840( 12) 10 123.786( 26) 5 66.249( 39) 0 14 14 H 11 1.075943( 13) 10 119.827( 27) 5 -109.398( 40) 0 15 15 H 13 1.084592( 14) 11 110.369( 28) 10 -208.334( 41) 0 16 16 H 13 1.084613( 15) 11 110.384( 29) 10 32.507( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084665 3 1 0 1.033241 0.000000 -0.332235 4 6 0 -0.720852 1.215224 -0.526170 5 6 0 -0.452851 1.781270 -1.683233 6 1 0 0.345580 1.435133 -2.310657 7 1 0 -1.023564 2.610481 -2.056658 8 1 0 -1.540016 1.578055 0.070002 9 1 0 -1.437595 -0.914395 -3.874624 10 6 0 -1.538214 -0.883908 -2.806485 11 6 0 -0.631490 -1.402793 -2.006140 12 1 0 -2.417650 -0.400617 -2.426027 13 6 0 -0.690347 -1.312522 -0.502156 14 1 0 0.246620 -1.865768 -2.421144 15 1 0 -0.189295 -2.163142 -0.053011 16 1 0 -1.720730 -1.316193 -0.163508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084665 0.000000 3 H 1.085342 1.753623 0.000000 4 C 1.507731 2.142705 2.142714 0.000000 5 C 2.492242 3.322538 2.684509 1.315686 0.000000 6 H 2.741928 3.702330 2.539023 2.090462 1.072830 7 H 3.477374 4.210725 3.744154 2.093028 1.073662 8 H 2.206084 2.427230 3.045276 1.076149 2.072935 9 H 4.232671 5.243791 4.414710 4.032511 3.610890 10 C 3.320204 4.276499 3.676355 3.205351 3.089155 11 C 2.528084 3.452490 2.746110 3.008706 3.205377 12 H 3.448352 4.281411 4.056243 3.016541 3.028664 13 C 1.565712 2.171933 2.173095 2.528044 3.320075 14 H 3.066570 3.979022 2.909194 3.744255 3.786114 15 H 2.172056 2.451393 2.500349 3.452505 4.276152 16 H 2.172558 2.500242 3.056990 2.745788 3.675780 6 7 8 9 10 6 H 0.000000 7 H 1.822228 0.000000 8 H 3.040302 2.419774 0.000000 9 H 3.338560 3.987627 4.667212 0.000000 10 C 3.028609 3.610797 3.786217 1.073300 0.000000 11 C 3.016823 4.032696 3.744495 2.092741 1.316032 12 H 3.319447 3.338655 3.303868 1.822885 1.073185 13 C 3.448685 4.232902 3.066714 3.477129 2.492493 14 H 3.304232 4.667229 4.610618 2.419564 2.073203 15 H 4.281430 5.243861 3.979464 4.209791 3.322295 16 H 4.055820 4.414614 2.909270 3.743526 2.684308 11 12 13 14 15 11 C 0.000000 12 H 2.090700 0.000000 13 C 1.507840 2.741610 0.000000 14 H 1.075943 3.040563 2.206016 0.000000 15 H 2.142051 3.701792 1.084592 2.426213 0.000000 16 H 2.142250 2.538300 1.084613 3.044572 1.753518 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.825 H2-C1-C4=110.425 H3-C1-C4=110.385 C1-C4-C5=123.799 C4-C5-H6=121.8104 C4-C5-H7=121.9967 H6-C5-H7=116.1917 C1-C4-H8=116.2538 C5-C4-H8=119.8147 C4-C5-H9= 99.0318 H6-C5-H9= 66.8696 H7-C5-H9=102.7399 C4-C5-C10= 82.9361 H6-C5-C10= 76.7308 H7-C5-C10=110.6767 H9-C5-C10= 16.1442 C5-C10-C11= 82.9327 C5-C10-H12= 76.7314 C11-C10-H12=121.7731 C10-C11-C13=123.7863 C10-C11-H14=119.8273 C13-C11-H14=116.2535 C11-C13-H15=110.3693 C11-C13-H16=110.384 H15-C13-H16=107.8738 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751608 1.190927 0.218854 2 1 0 1.217749 2.103220 -0.137423 3 1 0 0.799224 1.195035 1.303143 4 6 0 1.466840 -0.015890 -0.333675 5 6 0 1.519322 -1.179378 0.278346 6 1 0 1.090845 -1.326642 1.250809 7 1 0 1.986650 -2.036591 -0.168353 8 1 0 1.892822 0.091618 -1.316058 9 1 0 -1.986713 -2.036237 0.168634 10 6 0 -1.519266 -1.179667 -0.278307 11 6 0 -1.466896 -0.015820 0.333787 12 1 0 -1.090614 -1.326281 -1.251183 13 6 0 -0.751601 1.190925 -0.219115 14 1 0 -1.892680 0.091905 1.316007 15 1 0 -1.218149 2.102688 0.137760 16 1 0 -0.799179 1.194706 -1.302677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7238296 3.1926494 2.1633476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5970399995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.685476084 A.U. after 12 cycles Convg = 0.8547D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001576366 -0.000204135 -0.001929837 2 1 0.000246314 0.000075409 -0.000170772 3 1 -0.000926968 0.000007476 0.000028506 4 6 0.000494407 0.000935084 0.001738662 5 6 0.001436722 0.004938978 0.002231178 6 1 0.000064838 0.000573441 0.000295613 7 1 0.000051784 0.000614318 0.000502752 8 1 -0.000004447 -0.000021713 0.000203838 9 1 -0.000030949 -0.000698614 -0.000511829 10 6 -0.001293107 -0.005069117 -0.001610573 11 6 -0.000315620 -0.001699014 0.000072782 12 1 0.000141698 -0.000666217 -0.000487883 13 6 -0.001659488 0.001240386 -0.000269311 14 1 0.000209333 -0.000206034 0.000024855 15 1 -0.000334544 0.000018637 0.000120940 16 1 0.000343661 0.000161114 -0.000238922 ------------------------------------------------------------------- Cartesian Forces: Max 0.005069117 RMS 0.001315499 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000171( 1) 3 H 1 -0.000891( 2) 2 -0.000505( 16) 4 C 1 -0.000197( 3) 3 -0.000499( 17) 2 -0.000147( 30) 0 5 C 4 -0.000737( 4) 1 -0.007145( 18) 3 -0.000898( 31) 0 6 H 5 -0.000310( 5) 4 0.000389( 19) 1 -0.000924( 32) 0 7 H 5 0.000272( 6) 4 -0.000745( 20) 1 0.001120( 33) 0 8 H 4 0.000109( 7) 1 -0.000305( 21) 5 0.000159( 34) 0 9 H 5 0.000841( 8) 4 0.000078( 22) 1 -0.001418( 35) 0 10 C 5 0.007257( 9) 4 -0.001691( 23) 1 -0.000241( 36) 0 11 C 10 -0.001195( 10) 5 -0.000171( 24) 4 0.009182( 37) 0 12 H 10 -0.000589( 11) 5 0.001182( 25) 4 0.000244( 38) 0 13 C 11 -0.000237( 12) 10 -0.006860( 26) 5 -0.001351( 39) 0 14 H 11 0.000250( 13) 10 0.000273( 27) 5 -0.000142( 40) 0 15 H 13 -0.000119( 14) 11 0.000385( 28) 10 -0.000534( 41) 0 16 H 13 -0.000402( 15) 11 -0.000223( 29) 10 -0.000321( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009181862 RMS 0.002452549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 63 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38357 B2 0.00858 0.36313 B3 0.00619 0.01333 0.50806 B4 0.00214 0.00958 0.05857 0.71454 B5 0.00123 -0.01006 0.00418 0.02677 0.39417 B6 0.00014 0.00485 -0.00256 0.00187 0.01005 B7 0.00065 0.00173 0.00676 0.00256 0.00307 B8 -0.00126 -0.00073 0.00571 0.01651 -0.00258 B9 0.00435 -0.02465 -0.03332 -0.00012 -0.02816 B10 0.00319 0.01869 -0.01560 0.01368 0.00919 B11 -0.00088 -0.00443 -0.00175 0.01141 -0.00563 B12 -0.00199 0.00650 -0.03931 -0.01853 -0.00045 B13 -0.00015 0.00109 0.00122 0.00021 0.00221 B14 0.00382 -0.00156 -0.00588 0.00041 -0.00077 B15 -0.00842 -0.00720 0.00849 0.00464 -0.00491 A1 0.00399 0.02424 -0.02247 -0.02625 0.00061 A2 -0.01346 0.01216 0.01587 -0.00373 0.00683 A3 0.01849 -0.02978 0.07674 0.17181 -0.01456 A4 -0.00114 0.00066 -0.00098 0.01592 -0.00010 A5 0.00195 -0.00315 0.01081 0.01384 -0.02569 A6 -0.00082 0.00029 0.04205 -0.03871 -0.00903 A7 0.00847 0.00536 0.03496 0.11697 -0.03659 A8 0.01544 -0.05891 -0.09789 0.08555 0.00912 A9 0.01090 -0.04802 -0.11944 0.02922 -0.05333 A10 0.00181 0.00335 0.00690 0.00104 0.00255 A11 0.00223 -0.01351 -0.07533 -0.00750 0.00151 A12 0.00099 -0.00257 -0.00078 0.00065 0.00021 A13 0.00315 0.00140 0.01521 -0.00261 0.00147 A14 -0.00228 0.00190 0.00288 0.00414 0.00031 D1 0.00781 -0.00239 0.01125 -0.04488 -0.00799 D2 -0.00712 0.01420 -0.00070 -0.04794 -0.00349 D3 -0.00037 0.00036 -0.01004 0.00602 0.00912 D4 -0.00026 0.00250 0.00530 -0.00120 -0.00146 D5 -0.00061 0.00145 -0.00371 0.01090 0.00304 D6 0.00162 -0.00496 -0.00397 -0.00084 -0.00676 D7 0.00475 -0.00753 0.03650 0.04946 -0.03343 D8 -0.00179 0.03000 0.06366 -0.11963 -0.00625 D9 -0.00118 0.00793 -0.00401 0.00534 0.00462 D10 0.01196 -0.01671 -0.03145 -0.06219 -0.02946 D11 0.00122 -0.00233 0.00214 -0.00191 -0.00130 D12 0.00342 -0.00125 0.02692 0.01725 -0.00280 D13 0.00180 0.00686 0.00660 -0.02734 0.00329 B6 B7 B8 B9 B10 B6 0.38940 B7 -0.00081 0.38723 B8 0.00143 -0.00162 0.15955 B9 0.01182 0.00605 -0.09758 0.26556 B10 0.00197 0.00062 0.00235 0.06160 0.60407 B11 0.00433 0.00175 0.00382 -0.01200 0.00962 B12 -0.00175 0.00048 0.00318 -0.03363 0.04552 B13 -0.00131 -0.00156 -0.00302 0.00666 0.00756 B14 0.00104 0.00071 -0.00127 0.00543 0.00415 B15 0.00228 0.00136 0.00335 -0.01604 0.01110 A1 -0.00268 0.00144 -0.00071 -0.00845 -0.00966 A2 -0.00301 0.00750 -0.00083 -0.01185 -0.00290 A3 0.01857 -0.01901 0.00136 0.07992 0.01262 A4 -0.01903 0.00504 -0.00396 -0.00180 -0.01299 A5 0.00378 -0.00157 -0.00377 0.00262 -0.01296 A6 0.00304 0.00197 -0.00112 -0.00477 0.00052 A7 0.01480 0.02057 1.11333 -0.61241 0.04047 A8 0.00735 -0.01285 -1.09927 1.12607 0.10796 A9 0.03115 0.00472 0.01559 0.54611 0.25839 A10 -0.00070 0.00079 0.00338 0.03840 -0.02877 A11 0.00651 0.00261 0.00458 0.09088 0.21190 A12 0.00013 0.00070 -0.00162 0.00322 0.04203 A13 -0.00105 0.00054 -0.00043 -0.00758 -0.01105 A14 0.00026 -0.00081 -0.00073 -0.00922 -0.00195 D1 0.00498 0.00192 -0.00354 0.00597 0.02205 D2 -0.00220 -0.00249 0.00115 0.01481 -0.01367 D3 0.01073 0.00104 0.00336 -0.03895 0.00738 D4 -0.01085 -0.00192 -0.00241 0.02408 0.00241 D5 -0.00139 0.00541 0.00007 0.00009 0.00024 D6 0.00205 -0.00294 -0.10515 0.13084 0.05662 D7 0.01104 0.00635 0.10882 0.12115 -0.05599 D8 -0.00674 0.00062 0.00189 -0.00001 -0.09102 D9 -0.00166 -0.00184 -0.00422 0.00155 0.03372 D10 0.01049 0.00397 0.01386 0.22794 0.10983 D11 0.00001 0.00080 0.00761 -0.00804 0.00017 D12 0.00230 0.00152 0.00061 -0.00429 -0.01570 D13 -0.00438 -0.00094 -0.00105 0.01625 -0.03037 B11 B12 B13 B14 B15 B11 0.39500 B12 -0.00244 0.51615 B13 0.00132 0.00707 0.38677 B14 -0.00180 0.00049 0.00205 0.39074 B15 -0.00184 0.00824 0.00071 0.00817 0.37489 A1 0.00017 0.02176 -0.00067 -0.00103 0.00389 A2 -0.00120 0.00703 0.00054 -0.00245 0.00440 A3 -0.00692 -0.08344 0.00529 0.00402 -0.00152 A4 -0.00030 0.00360 -0.00111 0.00000 -0.00076 A5 -0.00358 0.00431 0.00035 -0.00051 -0.00015 A6 -0.00228 0.00021 0.00033 -0.00089 -0.00015 A7 -0.00839 0.01788 0.02642 0.00163 -0.00880 A8 0.00775 -0.16765 -0.02494 0.02452 -0.00167 A9 0.00371 -0.08282 -0.00268 0.03481 -0.02776 A10 -0.01287 0.00846 -0.00208 0.00065 0.00011 A11 -0.00551 0.02863 -0.02013 0.01900 -0.01870 A12 0.00315 -0.04056 0.00221 0.00101 -0.00436 A13 -0.00129 0.04486 -0.00157 0.00019 -0.01105 A14 0.00290 0.04444 0.00471 -0.01753 0.00000 D1 -0.00731 0.02457 0.00236 0.00082 -0.00231 D2 0.00291 0.03664 -0.00205 0.00092 0.00109 D3 -0.00117 -0.00745 -0.00107 -0.00027 -0.00084 D4 0.00425 0.00279 -0.00132 0.00116 0.00022 D5 0.00304 -0.00178 -0.00077 0.00037 0.00074 D6 -0.07565 0.02096 -0.00921 0.00262 0.00691 D7 0.07783 -0.05387 0.00884 0.01082 -0.01186 D8 -0.01921 0.08524 -0.01076 -0.00250 0.01493 D9 0.00219 -0.00400 0.00208 0.00067 0.00281 D10 0.00480 0.02730 0.00360 0.01244 0.00102 D11 -0.00285 -0.00838 -0.00518 0.00016 -0.00081 D12 -0.00805 -0.00664 0.00250 0.00693 0.01365 D13 0.00523 0.00709 -0.00380 -0.01302 -0.00432 A1 A2 A3 A4 A5 A1 0.26060 A2 0.11705 0.28576 A3 -0.07228 -0.02280 0.78974 A4 -0.00054 -0.00106 -0.03489 0.26788 A5 -0.00505 -0.00635 0.02291 0.09499 0.26620 A6 0.00501 0.02322 0.13583 -0.02158 0.00661 A7 0.02487 0.00801 -0.07791 -0.00018 -0.00813 A8 -0.13356 -0.06777 0.82404 -0.01057 -0.00372 A9 -0.08361 -0.06928 0.48827 -0.01882 -0.02752 A10 -0.00403 -0.00333 0.01315 -0.00662 0.00033 A11 -0.01683 0.00587 0.13636 -0.01412 -0.01264 A12 -0.00018 0.00091 0.00454 -0.00128 0.00013 A13 -0.00120 -0.00242 -0.01785 0.00027 -0.00004 A14 0.00022 0.00106 0.00765 -0.00144 -0.00142 D1 -0.02878 -0.06096 -0.07357 -0.00140 0.00366 D2 0.03903 -0.03111 -0.14090 0.00086 0.00106 D3 0.00353 0.00231 -0.01284 -0.01110 -0.04853 D4 -0.00583 -0.00167 0.00503 0.04794 0.01711 D5 0.00462 -0.01083 -0.02895 -0.00493 0.00408 D6 -0.00415 -0.01629 -0.06179 0.00356 -0.00100 D7 -0.03344 -0.05158 0.26503 -0.02883 0.01581 D8 0.02332 -0.04756 -0.31920 0.01499 0.01248 D9 -0.00122 -0.00189 0.00769 -0.00164 -0.00023 D10 -0.03182 -0.05389 0.04256 -0.00855 -0.00721 D11 0.00039 0.00097 -0.00050 0.00124 0.00042 D12 -0.00493 -0.00062 0.00635 -0.00229 -0.00102 D13 0.00702 -0.00207 -0.06572 0.00464 0.00328 A6 A7 A8 A9 A10 A6 0.29765 A7 -0.01516 11.61094 A8 0.00293 -11.79116 15.14439 A9 -0.01637 -0.30003 2.97829 3.23273 A10 -0.00073 -0.01876 0.06418 0.08310 0.19662 A11 -0.00552 0.03090 0.46857 0.76839 0.01133 A12 0.00024 -0.00992 0.01651 -0.00013 -0.00559 A13 0.00104 0.02992 -0.08981 -0.09372 -0.00130 A14 -0.00067 0.00095 -0.04618 -0.03771 -0.00227 D1 -0.00083 -0.04975 -0.03920 0.01300 -0.00106 D2 0.00185 0.03061 -0.16715 -0.01546 -0.00280 D3 -0.00902 -0.01772 0.04824 -0.02345 -0.00845 D4 -0.00425 0.00595 -0.02666 0.03932 -0.00619 D5 -0.02695 0.00140 0.00482 0.00723 0.00035 D6 0.00210 -0.65264 0.85822 0.02005 0.10369 D7 -0.00816 0.60765 0.48540 1.20966 -0.06705 D8 0.00658 0.25210 -0.47425 -0.23960 0.04159 D9 0.00081 -0.12209 0.19137 0.01558 -0.00315 D10 -0.00554 -0.10238 1.35856 1.35532 0.00779 D11 -0.00016 -0.02494 0.01741 -0.01287 -0.02657 D12 0.00035 -0.00904 -0.00778 -0.10497 0.00156 D13 0.00183 0.03637 -0.01879 -0.01920 0.00108 A11 A12 A13 A14 D1 A11 0.79626 A12 0.14375 0.29836 A13 -0.01287 0.00567 0.26248 A14 -0.01487 -0.02233 0.09017 0.26342 D1 0.00850 0.00050 -0.00256 -0.00057 0.16717 D2 -0.06494 -0.00259 0.00315 -0.00235 0.10367 D3 -0.00585 -0.00113 0.00201 0.00240 0.00181 D4 0.00958 0.00021 -0.00248 -0.00196 0.00085 D5 -0.00031 0.00040 -0.00015 -0.00071 0.01737 D6 0.01279 -0.01563 0.01900 -0.01334 -0.00706 D7 0.03807 0.01566 -0.03919 -0.02779 0.00892 D8 -0.29518 -0.03004 0.03324 -0.04637 0.04970 D9 0.00184 0.01788 0.00073 -0.00042 -0.00231 D10 0.18898 -0.02872 -0.01841 -0.05823 0.02442 D11 0.02840 0.02707 -0.00385 0.00437 -0.00067 D12 -0.08338 0.00542 -0.02229 -0.05151 0.00477 D13 -0.04720 0.00713 0.05588 0.01413 -0.00812 D2 D3 D4 D5 D6 D2 0.22998 D3 -0.00129 0.15228 D4 -0.00415 -0.03192 0.13676 D5 0.03658 -0.01999 -0.01546 0.09879 D6 0.01721 0.00426 -0.00710 0.00300 2.69795 D7 0.11266 -0.10388 -0.04375 -0.00303 -2.52961 D8 0.20301 -0.00163 -0.00138 -0.00427 0.61869 D9 0.00016 -0.00026 -0.00439 -0.00139 0.38285 D10 0.05654 -0.00864 0.01374 0.00165 0.18255 D11 0.00074 0.00004 -0.00031 -0.00169 0.01536 D12 -0.00292 0.00083 0.00152 0.00020 0.00388 D13 0.02150 0.00065 -0.00425 -0.00114 0.01437 D7 D8 D9 D10 D11 D7 3.53136 D8 -0.24899 1.05022 D9 -0.34615 -0.12318 0.27421 D10 0.59777 0.36887 0.03643 1.14269 D11 -0.01522 0.00390 0.00409 -0.06156 0.09914 D12 -0.00084 0.04272 -0.00227 0.00424 -0.01589 D13 0.04638 0.15632 0.00228 0.16036 -0.01843 D12 D13 D12 0.14614 D13 -0.04668 0.17643 ANGLE THETA= 126.49690 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 86 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04972 -0.00003 0.00000 -0.00002 -0.00002 2.04970 B2 2.05100 -0.00109 0.00000 -0.00271 -0.00271 2.04829 B3 2.84920 0.00000 0.00000 0.00002 0.00002 2.84922 B4 2.48629 0.00030 0.00000 0.00080 0.00080 2.48708 B5 2.02735 -0.00016 0.00000 -0.00053 -0.00053 2.02683 B6 2.02893 0.00009 0.00000 0.00035 0.00035 2.02927 B7 2.03363 0.00005 0.00000 0.00015 0.00015 2.03378 B8 6.82359 0.00022 0.00000 0.00030 0.00030 6.82390 B9 5.83766 -0.00002 0.00000 -0.00039 -0.00039 5.83727 B10 2.48694 0.00007 0.00000 0.00042 0.00042 2.48737 B11 2.02803 -0.00045 0.00000 -0.00106 -0.00106 2.02697 B12 2.84940 -0.00004 0.00000 -0.00014 -0.00014 2.84927 B13 2.03324 0.00022 0.00000 0.00051 0.00051 2.03375 B14 2.04958 0.00002 0.00000 0.00008 0.00008 2.04966 B15 2.04962 -0.00054 0.00000 -0.00131 -0.00131 2.04831 A1 1.88190 0.00002 0.00000 0.00001 0.00001 1.88191 A2 1.92658 0.00002 0.00000 -0.00005 -0.00005 1.92653 A3 2.16070 -0.00008 0.00000 -0.00032 -0.00032 2.16039 A4 2.12599 -0.00007 0.00000 -0.00020 -0.00020 2.12579 A5 2.12924 -0.00012 0.00000 -0.00053 -0.00053 2.12871 A6 2.02901 0.00005 0.00000 0.00022 0.00022 2.02923 A7 1.72843 0.00027 0.00000 0.00017 0.00017 1.72860 A8 1.44751 -0.00015 0.00000 0.00009 0.00009 1.44759 A9 1.44745 0.00000 0.00000 0.00009 0.00009 1.44753 A10 1.33922 0.00008 0.00000 0.00043 0.00043 1.33965 A11 2.16048 -0.00008 0.00000 -0.00015 -0.00015 2.16033 A12 2.09138 -0.00002 0.00000 -0.00014 -0.00014 2.09124 A13 1.92631 0.00001 0.00000 -0.00009 -0.00009 1.92622 A14 1.92656 0.00001 0.00000 0.00000 0.00000 1.92656 D1 2.10663 -0.00017 0.00000 -0.00109 -0.00109 2.10554 D2 0.56740 0.00004 0.00000 0.00071 0.00071 0.56811 D3 -0.05792 -0.00007 0.00000 -0.00078 -0.00078 -0.05870 D4 3.07630 0.00004 0.00000 0.00023 0.00023 3.07654 D5 3.06822 -0.00002 0.00000 -0.00039 -0.00039 3.06783 D6 1.13444 0.00003 0.00000 -0.00018 -0.00018 1.13426 D7 1.15634 0.00001 0.00000 -0.00017 -0.00017 1.15617 D8 -0.94203 0.00000 0.00000 0.00004 0.00004 -0.94199 D9 1.24061 0.00005 0.00000 0.00022 0.00022 1.24083 D10 1.15626 0.00001 0.00000 -0.00012 -0.00012 1.15614 D11 -1.90935 0.00003 0.00000 0.00020 0.00020 -1.90915 D12 -3.63612 -0.00009 0.00000 -0.00031 -0.00031 -3.63643 D13 0.56735 0.00014 0.00000 0.00087 0.00087 0.56822 Item Value Threshold Pt 63 Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.002711 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in energy=-2.321653D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084655( 1) 3 3 H 1 1.083908( 2) 2 107.825( 16) 4 4 C 1 1.507743( 3) 3 110.382( 17) 2 120.638( 30) 0 5 5 C 4 1.316108( 4) 1 123.781( 18) 3 32.550( 31) 0 6 6 H 5 1.072551( 5) 4 121.799( 19) 1 -3.363( 32) 0 7 7 H 5 1.073844( 6) 4 121.966( 20) 1 176.273( 33) 0 8 8 H 4 1.076229( 7) 1 116.266( 21) 5 175.774( 34) 0 9 9 H 5 3.611050( 8) 4 99.042( 22) 1 64.988( 35) 0 10 10 C 5 3.088951( 9) 4 82.941( 23) 1 66.244( 36) 0 11 11 C 10 1.316257( 10) 5 82.938( 24) 4 -53.972( 37) 0 12 12 H 10 1.072624( 11) 5 76.756( 25) 4 71.094( 38) 0 13 13 C 11 1.507768( 12) 10 123.778( 26) 5 66.242( 39) 0 14 14 H 11 1.076213( 13) 10 119.819( 27) 5 -109.386( 40) 0 15 15 H 13 1.084633( 14) 11 110.364( 28) 10 -208.352( 41) 0 16 16 H 13 1.083920( 15) 11 110.384( 29) 10 32.557( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084655 3 1 0 1.031873 0.000000 -0.331802 4 6 0 -0.720389 1.216043 -0.524946 5 6 0 -0.452290 1.782612 -1.682211 6 1 0 0.345936 1.436542 -2.309457 7 1 0 -1.022796 2.612697 -2.054533 8 1 0 -1.539334 1.578953 0.071623 9 1 0 -1.439172 -0.911283 -3.875081 10 6 0 -1.539494 -0.881148 -2.806485 11 6 0 -0.632794 -1.401194 -2.006497 12 1 0 -2.418368 -0.398029 -2.426093 13 6 0 -0.691360 -1.311483 -0.502540 14 1 0 0.245164 -1.864459 -2.422198 15 1 0 -0.191122 -2.162890 -0.053881 16 1 0 -1.721018 -1.315384 -0.163908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084655 0.000000 3 H 1.083908 1.752460 0.000000 4 C 1.507743 2.142087 2.141609 0.000000 5 C 2.492410 3.322322 2.684036 1.316108 0.000000 6 H 2.741699 3.701800 2.538755 2.090490 1.072551 7 H 3.477557 4.210321 3.743749 2.093258 1.073844 8 H 2.206303 2.426701 3.044167 1.076229 2.073421 9 H 4.232955 5.244106 4.414899 4.033060 3.611050 10 C 3.320063 4.276381 3.675922 3.205396 3.088951 11 C 2.527806 3.452390 2.745736 3.008753 3.205364 12 H 3.448602 4.281622 4.055693 3.017072 3.028864 13 C 1.565411 2.171901 2.172250 2.527792 3.319970 14 H 3.066489 3.979238 2.909445 3.744509 3.786179 15 H 2.171987 2.451711 2.500210 3.452422 4.276290 16 H 2.172327 2.500209 3.055623 2.745857 3.675935 6 7 8 9 10 6 H 0.000000 7 H 1.822568 0.000000 8 H 3.040405 2.419913 0.000000 9 H 3.339173 3.988258 4.667738 0.000000 10 C 3.028790 3.611005 3.786238 1.073718 0.000000 11 C 3.017025 4.033079 3.744552 2.093291 1.316257 12 H 3.319734 3.339184 3.304504 1.822586 1.072624 13 C 3.448560 4.232932 3.066487 3.477559 2.492525 14 H 3.304462 4.667743 4.610929 2.420001 2.073543 15 H 4.281585 5.244095 3.979299 4.210193 3.322319 16 H 4.055709 4.414952 2.909583 3.743734 2.684162 11 12 13 14 15 11 C 0.000000 12 H 2.090615 0.000000 13 C 1.507768 2.741716 0.000000 14 H 1.076213 3.040532 2.206342 0.000000 15 H 2.141954 3.701723 1.084633 2.426589 0.000000 16 H 2.141665 2.538763 1.083920 3.044213 1.752414 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8254 H2-C1-C4=110.3752 H3-C1-C4=110.3819 C1-C4-C5=123.781 C4-C5-H6=121.7987 C4-C5-H7=121.9661 H6-C5-H7=116.2343 C1-C4-H8=116.2663 C5-C4-H8=119.8188 C4-C5-H9= 99.0417 H6-C5-H9= 66.8927 H7-C5-H9=102.7634 C4-C5-C10= 82.9411 H6-C5-C10= 76.7526 H7-C5-C10=110.6964 H9-C5-C10= 16.1492 C5-C10-C11= 82.9376 C5-C10-H12= 76.7561 C11-C10-H12=121.7918 C10-C11-C13=123.7779 C10-C11-H14=119.8191 C13-C11-H14=116.269 C11-C13-H15=110.3642 C11-C13-H16=110.3839 H15-C13-H16=107.822 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751462 1.190862 -0.219083 2 1 0 -1.218139 2.102790 0.137396 3 1 0 -0.799469 1.194934 -1.301920 4 6 0 -1.466886 -0.015727 0.333727 5 6 0 -1.519139 -1.179635 -0.278423 6 1 0 -1.091056 -1.326502 -1.250813 7 1 0 -1.986917 -2.036631 0.168662 8 1 0 -1.892819 0.091805 1.316217 9 1 0 1.987056 -2.036501 -0.168592 10 6 0 1.519209 -1.179660 0.278410 11 6 0 1.466886 -0.015611 -0.333787 12 1 0 1.091153 -1.326429 1.250907 13 6 0 0.751364 1.190906 0.219124 14 1 0 1.892761 0.091955 -1.316280 15 1 0 1.218128 2.102762 -0.137357 16 1 0 0.799469 1.195005 1.301968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7236970 3.1928514 2.1633794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6007461774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.685478679 A.U. after 12 cycles Convg = 0.9324D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645017 0.000013232 -0.001496368 2 1 0.000255793 -0.000009206 -0.000135335 3 1 0.000004236 -0.000041452 -0.000304250 4 6 0.000542190 0.001142285 0.001195911 5 6 0.001103450 0.004933258 0.002907261 6 1 0.000173560 0.000521068 0.000133681 7 1 0.000153460 0.000493589 0.000486418 8 1 0.000053616 -0.000038536 0.000161139 9 1 -0.000023204 -0.000695127 -0.000205480 10 6 -0.000779261 -0.005417303 -0.001925375 11 6 -0.000359821 -0.001619960 -0.000257097 12 1 -0.000173646 -0.000462221 -0.000299947 13 6 -0.001254746 0.000985883 -0.000375319 14 1 0.000045285 -0.000124278 0.000117414 15 1 -0.000260796 0.000046895 0.000096377 16 1 -0.000125134 0.000271874 -0.000099030 ------------------------------------------------------------------- Cartesian Forces: Max 0.005417303 RMS 0.001298728 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000135( 1) 3 H 1 0.000097( 2) 2 -0.000524( 16) 4 C 1 -0.000211( 3) 3 -0.000500( 17) 2 0.000018( 30) 0 5 C 4 -0.001274( 4) 1 -0.006924( 18) 3 -0.000931( 31) 0 6 H 5 -0.000117( 5) 4 0.000486( 19) 1 -0.000858( 32) 0 7 H 5 0.000131( 6) 4 -0.000606( 20) 1 0.001085( 33) 0 8 H 4 0.000036( 7) 1 -0.000291( 21) 5 0.000168( 34) 0 9 H 5 0.000650( 8) 4 -0.001557( 22) 1 -0.001533( 35) 0 10 C 5 0.007471( 9) 4 0.000345( 23) 1 -0.000038( 36) 0 11 C 10 -0.001488( 10) 5 0.000256( 24) 4 0.008974( 37) 0 12 H 10 -0.000172( 11) 5 0.001102( 25) 4 0.000180( 38) 0 13 C 11 -0.000236( 12) 10 -0.006642( 26) 5 -0.001231( 39) 0 14 H 11 0.000045( 13) 10 0.000303( 27) 5 -0.000148( 40) 0 15 H 13 -0.000117( 14) 11 0.000328( 28) 10 -0.000385( 41) 0 16 H 13 0.000087( 15) 11 -0.000236( 29) 10 -0.000538( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008973971 RMS 0.002416931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 63 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38354 B2 0.00805 0.36133 B3 0.00609 0.01053 0.50810 B4 0.00216 0.00374 0.06009 0.72115 B5 0.00164 0.00296 0.00366 0.01888 0.39830 B6 -0.00014 -0.00417 -0.00217 0.00738 0.00709 B7 0.00052 -0.00233 0.00696 0.00511 0.00160 B8 -0.00101 0.00339 0.00625 0.01574 -0.00464 B9 0.00586 0.01706 -0.03387 -0.02264 -0.02031 B10 0.00199 -0.01613 -0.01482 0.03325 0.00112 B11 -0.00096 -0.00175 -0.00293 0.00721 0.00028 B12 -0.00237 -0.00345 -0.03933 -0.01352 -0.00162 B13 -0.00008 0.00051 0.00180 0.00190 -0.00060 B14 0.00392 0.00109 -0.00588 -0.00094 -0.00043 B15 -0.00870 -0.00870 0.00711 0.00207 0.00146 A1 0.00374 0.01737 -0.02243 -0.02265 -0.00047 A2 -0.01341 0.01367 0.01587 -0.00448 0.00699 A3 0.01978 0.00632 0.07617 0.15208 -0.00729 A4 -0.00104 0.00450 -0.00124 0.01332 0.00166 A5 0.00209 0.00198 0.01043 0.01031 -0.02322 A6 -0.00058 0.00683 0.04202 -0.04210 -0.00806 A7 0.01178 0.07164 0.03970 0.09469 -0.05059 A8 0.01515 -0.04212 -0.10364 0.06317 0.03841 A9 0.01396 0.03671 -0.12052 -0.01646 -0.03750 A10 0.00174 0.00063 0.00712 0.00295 0.00117 A11 0.00323 0.01506 -0.07590 -0.02340 0.00783 A12 0.00103 -0.00127 -0.00086 -0.00022 0.00077 A13 0.00307 -0.00158 0.01537 -0.00071 0.00034 A14 -0.00222 0.00324 0.00292 0.00354 0.00031 D1 0.00794 0.00284 0.01079 -0.04865 -0.00515 D2 -0.00747 0.00455 -0.00062 -0.04284 -0.00508 D3 -0.00034 0.00198 -0.01023 0.00475 0.01020 D4 -0.00039 -0.00138 0.00540 0.00100 -0.00240 D5 -0.00069 -0.00050 -0.00374 0.01182 0.00293 D6 0.00170 -0.00414 -0.00364 -0.00047 -0.00822 D7 0.00600 0.02734 0.03598 0.03047 -0.02655 D8 -0.00292 -0.00171 0.06420 -0.10221 -0.01282 D9 -0.00140 0.00144 -0.00384 0.00906 0.00297 D10 0.01315 0.01561 -0.03174 -0.07933 -0.02399 D11 0.00125 -0.00160 0.00216 -0.00224 -0.00130 D12 0.00373 0.00840 0.02651 0.01136 0.00035 D13 0.00131 -0.00828 0.00719 -0.01822 -0.00142 B6 B7 B8 B9 B10 B6 0.39152 B7 0.00024 0.38775 B8 0.00283 -0.00102 0.15794 B9 0.00607 0.00304 -0.10572 0.27375 B10 0.00782 0.00361 0.00871 0.04998 0.61778 B11 0.00022 -0.00013 0.00482 0.00553 -0.00539 B12 -0.00086 0.00097 0.00532 -0.03337 0.04644 B13 0.00065 -0.00067 -0.00367 -0.00196 0.01487 B14 0.00078 0.00057 -0.00183 0.00545 0.00383 B15 -0.00212 -0.00062 0.00552 0.00459 -0.00605 A1 -0.00188 0.00187 0.00069 -0.00912 -0.00830 A2 -0.00313 0.00743 -0.00116 -0.01193 -0.00300 A3 0.01327 -0.02176 -0.00555 0.08849 0.00132 A4 -0.02027 0.00444 -0.00441 0.00220 -0.01679 A5 0.00203 -0.00241 -0.00435 0.00836 -0.01836 A6 0.00232 0.00158 -0.00247 -0.00431 -0.00061 A7 0.02403 0.02410 1.09293 -0.68273 0.09197 A8 -0.01308 -0.02226 -1.09518 1.21160 0.03425 A9 0.01956 -0.00136 -0.00096 0.56238 0.23509 A10 0.00028 0.00126 0.00366 0.03511 -0.02569 A11 0.00192 0.00025 -0.00073 0.09947 0.20144 A12 -0.00027 0.00051 -0.00178 0.00448 0.04082 A13 -0.00024 0.00094 -0.00001 -0.00995 -0.00872 A14 0.00025 -0.00083 -0.00107 -0.00978 -0.00163 D1 0.00298 0.00096 -0.00404 0.01283 0.01570 D2 -0.00103 -0.00187 0.00310 0.01361 -0.01157 D3 0.00997 0.00068 0.00326 -0.03621 0.00490 D4 -0.01018 -0.00157 -0.00171 0.02267 0.00403 D5 -0.00130 0.00547 0.00052 0.00052 0.00010 D6 0.00305 -0.00249 -0.10577 0.12594 0.06063 D7 0.00602 0.00374 0.10211 0.12899 -0.06654 D8 -0.00195 0.00310 0.00790 -0.00812 -0.08060 D9 -0.00047 -0.00124 -0.00307 -0.00105 0.03664 D10 0.00646 0.00183 0.00738 0.23236 0.10244 D11 0.00001 0.00079 0.00743 -0.00833 0.00032 D12 0.00005 0.00040 -0.00089 0.00180 -0.02191 D13 -0.00101 0.00074 0.00137 0.00742 -0.02123 B11 B12 B13 B14 B15 B11 0.39751 B12 -0.00644 0.51556 B13 0.00038 0.00908 0.38708 B14 -0.00073 0.00062 0.00151 0.39071 B15 -0.00077 0.00329 0.00055 0.00948 0.37384 A1 -0.00266 0.02156 0.00073 -0.00100 0.00048 A2 -0.00060 0.00713 0.00024 -0.00248 0.00515 A3 0.00836 -0.08357 -0.00221 0.00414 0.01632 A4 0.00158 0.00285 -0.00198 0.00021 0.00110 A5 -0.00104 0.00323 -0.00082 -0.00021 0.00231 A6 0.00040 0.00044 -0.00100 -0.00093 0.00309 A7 0.01265 0.03797 0.01460 -0.00358 0.02520 A8 0.02151 -0.18697 -0.03026 0.02971 0.00543 A9 0.03927 -0.08221 -0.02019 0.03484 0.01415 A10 -0.01424 0.00910 -0.00146 0.00048 -0.00119 A11 0.00674 0.02810 -0.02610 0.01920 -0.00461 A12 0.00378 -0.04079 0.00192 0.00107 -0.00373 A13 -0.00269 0.04526 -0.00091 0.00008 -0.01250 A14 0.00340 0.04465 0.00445 -0.01758 0.00068 D1 -0.00464 0.02322 0.00115 0.00119 0.00019 D2 -0.00108 0.03642 -0.00008 0.00096 -0.00369 D3 -0.00029 -0.00801 -0.00146 -0.00012 -0.00008 D4 0.00257 0.00292 -0.00051 0.00112 -0.00169 D5 0.00228 -0.00198 -0.00038 0.00043 -0.00023 D6 -0.07572 0.02216 -0.00927 0.00230 0.00740 D7 0.09256 -0.05389 0.00161 0.01090 0.00537 D8 -0.03269 0.08549 -0.00416 -0.00264 -0.00072 D9 -0.00064 -0.00373 0.00345 0.00058 -0.00038 D10 0.01822 0.02796 -0.00304 0.01234 0.01704 D11 -0.00257 -0.00827 -0.00532 0.00014 -0.00044 D12 -0.00365 -0.00757 0.00041 0.00720 0.01836 D13 -0.00161 0.00838 -0.00054 -0.01340 -0.01172 A1 A2 A3 A4 A5 A1 0.26060 A2 0.11708 0.28575 A3 -0.07311 -0.02281 0.79844 A4 -0.00114 -0.00095 -0.03129 0.26856 A5 -0.00591 -0.00619 0.02807 0.09593 0.26751 A6 0.00504 0.02318 0.13646 -0.02103 0.00740 A7 0.03747 0.00491 -0.13656 -0.00177 -0.00966 A8 -0.14732 -0.06486 0.89879 -0.00111 0.00911 A9 -0.08493 -0.06945 0.50536 -0.01072 -0.01590 A10 -0.00353 -0.00343 0.01020 -0.00714 -0.00039 A11 -0.01778 0.00593 0.14482 -0.01109 -0.00832 A12 -0.00037 0.00094 0.00568 -0.00106 0.00044 A13 -0.00085 -0.00248 -0.02002 -0.00019 -0.00068 A14 0.00034 0.00103 0.00721 -0.00139 -0.00134 D1 -0.02982 -0.06076 -0.06744 -0.00034 0.00513 D2 0.03907 -0.03107 -0.14228 0.00001 -0.00018 D3 0.00311 0.00239 -0.01040 -0.01071 -0.04800 D4 -0.00566 -0.00169 0.00368 0.04751 0.01649 D5 0.00452 -0.01080 -0.02865 -0.00504 0.00392 D6 -0.00334 -0.01648 -0.06601 0.00315 -0.00154 D7 -0.03417 -0.05161 0.27306 -0.02538 0.02074 D8 0.02415 -0.04757 -0.32736 0.01176 0.00787 D9 -0.00090 -0.00193 0.00520 -0.00239 -0.00130 D10 -0.03203 -0.05402 0.04754 -0.00563 -0.00301 D11 0.00045 0.00096 -0.00072 0.00127 0.00046 D12 -0.00578 -0.00049 0.01197 -0.00096 0.00085 D13 0.00823 -0.00225 -0.07391 0.00263 0.00045 A6 A7 A8 A9 A10 A6 0.29760 A7 -0.02743 11.37389 A8 0.01594 -11.69583 15.21886 A9 -0.01550 -0.44342 3.15183 3.26503 A10 -0.00119 -0.01832 0.05726 0.07644 0.19703 A11 -0.00474 -0.01279 0.52861 0.78559 0.00887 A12 0.00041 -0.01062 0.01968 0.00241 -0.00576 A13 0.00073 0.03225 -0.09679 -0.09852 -0.00095 A14 -0.00079 -0.00256 -0.04381 -0.03886 -0.00232 D1 0.00014 -0.04982 -0.02562 0.02687 -0.00187 D2 0.00185 0.04792 -0.18659 -0.01781 -0.00209 D3 -0.00862 -0.01681 0.05274 -0.01790 -0.00874 D4 -0.00439 0.01150 -0.03492 0.03649 -0.00584 D5 -0.02685 0.00593 0.00121 0.00813 0.00045 D6 0.00132 -0.66165 0.85745 0.01009 0.10396 D7 -0.00763 0.55037 0.55737 1.22529 -0.06987 D8 0.00594 0.30273 -0.54019 -0.25581 0.04422 D9 0.00054 -0.11315 0.17742 0.01035 -0.00255 D10 -0.00549 -0.15976 1.42390 1.36402 0.00537 D11 -0.00021 -0.02682 0.01870 -0.01346 -0.02660 D12 0.00111 -0.01901 0.01405 -0.09269 0.00051 D13 0.00075 0.05308 -0.05269 -0.03701 0.00267 A11 A12 A13 A14 D1 A11 0.80420 A12 0.14471 0.29843 A13 -0.01472 0.00552 0.26278 A14 -0.01516 -0.02231 0.09015 0.26337 D1 0.01359 0.00084 -0.00329 -0.00046 0.16879 D2 -0.06645 -0.00286 0.00365 -0.00219 0.10217 D3 -0.00385 -0.00100 0.00174 0.00246 0.00239 D4 0.00833 0.00007 -0.00222 -0.00193 0.00012 D5 -0.00015 0.00037 -0.00010 -0.00065 0.01715 D6 0.00948 -0.01577 0.01933 -0.01351 -0.00759 D7 0.04594 0.01675 -0.04125 -0.02822 0.01478 D8 -0.30301 -0.03106 0.03518 -0.04600 0.04424 D9 -0.00041 0.01764 0.00119 -0.00037 -0.00355 D10 0.19431 -0.02781 -0.02011 -0.05872 0.02948 D11 0.02826 0.02708 -0.00386 0.00435 -0.00061 D12 -0.07850 0.00585 -0.02315 -0.05150 0.00690 D13 -0.05435 0.00649 0.05718 0.01415 -0.01138 D2 D3 D4 D5 D6 D2 0.23009 D3 -0.00190 0.15249 D4 -0.00389 -0.03220 0.13695 D5 0.03645 -0.02009 -0.01547 0.09873 D6 0.01835 0.00411 -0.00665 0.00324 2.69778 D7 0.11143 -0.10155 -0.04502 -0.00272 -2.53369 D8 0.20436 -0.00379 -0.00013 -0.00451 0.62239 D9 0.00065 -0.00074 -0.00405 -0.00140 0.38360 D10 0.05606 -0.00659 0.01282 0.00207 0.17872 D11 0.00082 0.00007 -0.00029 -0.00166 0.01527 D12 -0.00416 0.00163 0.00080 0.00011 0.00280 D13 0.02328 -0.00059 -0.00319 -0.00103 0.01606 D7 D8 D9 D10 D11 D7 3.53875 D8 -0.25654 1.05782 D9 -0.34848 -0.12090 0.27482 D10 0.60224 0.36405 0.03472 1.14463 D11 -0.01544 0.00408 0.00412 -0.06182 0.09913 D12 0.00449 0.03765 -0.00353 0.00851 -0.01588 D13 0.03863 0.16373 0.00414 0.15422 -0.01843 D12 D13 D12 0.14854 D13 -0.05028 0.18179 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.92985 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 86 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04970 -0.00001 0.00000 -0.00003 -0.00003 2.04967 B2 2.04829 0.00009 0.00036 -0.00020 0.00016 2.04845 B3 2.84922 0.00000 0.00000 0.00000 -0.00001 2.84922 B4 2.48708 -0.00004 -0.00011 0.00003 -0.00008 2.48701 B5 2.02683 0.00009 0.00007 0.00015 0.00022 2.02704 B6 2.02927 -0.00006 -0.00005 -0.00011 -0.00015 2.02912 B7 2.03378 -0.00003 -0.00002 -0.00004 -0.00006 2.03372 B8 6.82390 0.00001 -0.00005 0.00000 -0.00006 6.82384 B9 5.83727 0.00004 0.00004 0.00014 0.00018 5.83745 B10 2.48737 -0.00008 -0.00006 -0.00018 -0.00024 2.48713 B11 2.02697 0.00006 0.00014 -0.00002 0.00012 2.02708 B12 2.84927 0.00000 0.00002 0.00000 0.00002 2.84929 B13 2.03375 -0.00002 -0.00007 0.00003 -0.00003 2.03371 B14 2.04966 0.00001 -0.00001 0.00002 0.00001 2.04967 B15 2.04831 0.00004 0.00017 -0.00011 0.00006 2.04837 A1 1.88191 -0.00001 0.00000 -0.00001 -0.00001 1.88190 A2 1.92653 0.00001 0.00001 0.00007 0.00007 1.92660 A3 2.16039 0.00003 0.00004 0.00002 0.00006 2.16045 A4 2.12579 0.00001 0.00003 0.00001 0.00004 2.12583 A5 2.12871 0.00003 0.00007 0.00004 0.00011 2.12882 A6 2.02923 0.00001 -0.00003 0.00006 0.00003 2.02926 A7 1.72860 0.00003 -0.00002 -0.00002 -0.00004 1.72857 A8 1.44759 0.00000 -0.00001 -0.00006 -0.00007 1.44752 A9 1.44753 0.00002 -0.00001 -0.00002 -0.00003 1.44750 A10 1.33965 -0.00002 -0.00006 -0.00006 -0.00012 1.33953 A11 2.16033 0.00002 0.00002 0.00005 0.00006 2.16040 A12 2.09124 0.00001 0.00002 0.00003 0.00005 2.09129 A13 1.92622 0.00001 0.00001 0.00004 0.00006 1.92627 A14 1.92656 0.00000 0.00000 0.00004 0.00004 1.92660 D1 2.10554 0.00004 0.00014 0.00015 0.00030 2.10584 D2 0.56811 -0.00004 -0.00009 -0.00019 -0.00028 0.56782 D3 -0.05870 0.00003 0.00010 0.00017 0.00027 -0.05843 D4 3.07654 -0.00002 -0.00003 -0.00008 -0.00011 3.07642 D5 3.06783 0.00000 0.00005 0.00007 0.00012 3.06795 D6 1.13426 0.00001 0.00002 0.00011 0.00013 1.13439 D7 1.15617 0.00002 0.00002 0.00008 0.00010 1.15627 D8 -0.94199 -0.00001 -0.00001 -0.00004 -0.00004 -0.94203 D9 1.24083 -0.00001 -0.00003 -0.00004 -0.00008 1.24075 D10 1.15614 0.00002 0.00002 0.00009 0.00011 1.15625 D11 -1.90915 0.00000 -0.00003 0.00001 -0.00001 -1.90917 D12 -3.63643 0.00003 0.00004 0.00005 0.00010 -3.63634 D13 0.56822 -0.00007 -0.00011 -0.00025 -0.00036 0.56786 Item Value Threshold Pt 63 Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in energy=-7.095204D-08 Optimization completed. -- Optimized point # 63 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0846 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0001 ! ! B3 1.5077 -DE/DX = -0.0002 ! ! B4 1.3161 -DE/DX = -0.0013 ! ! B5 1.0727 -DE/DX = -0.0001 ! ! B6 1.0738 -DE/DX = 0.0001 ! ! B7 1.0762 -DE/DX = 0.0 ! ! B8 3.611 -DE/DX = 0.0006 ! ! B9 3.089 -DE/DX = 0.0075 ! ! B10 1.3161 -DE/DX = -0.0015 ! ! B11 1.0727 -DE/DX = -0.0002 ! ! B12 1.5078 -DE/DX = -0.0002 ! ! B13 1.0762 -DE/DX = 0.0 ! ! B14 1.0846 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.8247 -DE/DX = -0.0005 ! ! A2 110.386 -DE/DX = -0.0005 ! ! A3 123.7845 -DE/DX = -0.0069 ! ! A4 121.8008 -DE/DX = 0.0005 ! ! A5 121.9725 -DE/DX = -0.0006 ! ! A6 116.2678 -DE/DX = -0.0003 ! ! A7 99.0396 -DE/DX = -0.0016 ! ! A8 82.9368 -DE/DX = 0.0003 ! ! A9 82.9359 -DE/DX = 0.0003 ! ! A10 76.7494 -DE/DX = 0.0011 ! ! A11 123.7815 -DE/DX = -0.0066 ! ! A12 119.8219 -DE/DX = 0.0003 ! ! A13 110.3674 -DE/DX = 0.0003 ! ! A14 110.3861 -DE/DX = -0.0002 ! ! D1 120.6556 -DE/DX = 0.0 ! ! D2 32.5339 -DE/DX = -0.0009 ! ! D3 -3.3479 -DE/DX = -0.0009 ! ! D4 176.2661 -DE/DX = 0.0011 ! ! D5 175.7805 -DE/DX = 0.0002 ! ! D6 64.9957 -DE/DX = -0.0015 ! ! D7 66.2496 -DE/DX = 0.0 ! ! D8 -53.9746 -DE/DX = 0.009 ! ! D9 71.0899 -DE/DX = 0.0002 ! ! D10 66.2483 -DE/DX = -0.0012 ! ! D11 -109.3871 -DE/DX = -0.0001 ! ! D12 -208.3468 -DE/DX = -0.0004 ! ! D13 32.5361 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.23188 NET REACTION COORDINATE UP TO THIS POINT = 6.29377 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084455( 1) 3 3 H 1 1.084205( 2) 2 107.809( 16) 4 4 C 1 1.507771( 3) 3 110.391( 17) 2 120.592( 30) 0 5 5 C 4 1.316390( 4) 1 123.819( 18) 3 32.197( 31) 0 6 6 H 5 1.074392( 5) 4 121.780( 19) 1 -3.242( 32) 0 7 7 H 5 1.072702( 6) 4 121.972( 20) 1 176.363( 33) 0 8 8 H 4 1.075844( 7) 1 116.260( 21) 5 175.883( 34) 0 9 9 H 5 3.631198( 8) 4 98.688( 22) 1 64.937( 35) 0 10 10 C 5 3.106147( 9) 4 82.688( 23) 1 66.227( 36) 0 11 11 C 10 1.315712( 10) 5 82.703( 24) 4 -53.878( 37) 0 12 12 H 10 1.073400( 11) 5 76.780( 25) 4 71.271( 38) 0 13 13 C 11 1.507900( 12) 10 123.820( 26) 5 66.235( 39) 0 14 14 H 11 1.076228( 13) 10 119.829( 27) 5 -109.514( 40) 0 15 15 H 13 1.084807( 14) 11 110.346( 28) 10 -208.706( 41) 0 16 16 H 13 1.083930( 15) 11 110.381( 29) 10 32.176( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084455 3 1 0 1.032252 0.000000 -0.331594 4 6 0 -0.720154 1.216576 -0.524112 5 6 0 -0.447782 1.788751 -1.677937 6 1 0 0.354487 1.445124 -2.304518 7 1 0 -1.016873 2.619104 -2.048530 8 1 0 -1.541450 1.576445 0.070369 9 1 0 -1.425934 -0.926799 -3.881254 10 6 0 -1.530790 -0.892437 -2.812165 11 6 0 -0.625781 -1.405217 -2.006489 12 1 0 -2.413412 -0.410113 -2.437293 13 6 0 -0.690956 -1.311331 -0.502926 14 1 0 0.255502 -1.867402 -2.416356 15 1 0 -0.193741 -2.162456 -0.049970 16 1 0 -1.722160 -1.312444 -0.168978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084455 0.000000 3 H 1.084205 1.752352 0.000000 4 C 1.507771 2.141534 2.141973 0.000000 5 C 2.493113 3.321287 2.683798 1.316390 0.000000 6 H 2.743145 3.701240 2.537751 2.092112 1.074392 7 H 3.477098 4.208245 3.742525 2.092600 1.072702 8 H 2.205946 2.426853 3.044782 1.075844 2.073103 9 H 4.237497 5.248858 4.416076 4.045069 3.631198 10 C 3.323859 4.280585 3.676801 3.215627 3.106147 11 C 2.528286 3.452559 2.743899 3.013328 3.215752 12 H 3.454438 4.288992 4.058912 3.028778 3.045542 13 C 1.565230 2.171817 2.172186 2.528165 3.324198 14 H 3.064514 3.975946 2.904611 3.747454 3.795698 15 H 2.171693 2.449627 2.501717 3.452503 4.280987 16 H 2.171842 2.501887 3.055445 2.743370 3.676738 6 7 8 9 10 6 H 0.000000 7 H 1.823291 0.000000 8 H 3.041695 2.419101 0.000000 9 H 3.358871 4.012436 4.679199 0.000000 10 C 3.045680 3.630175 3.795326 1.074768 0.000000 11 C 3.028892 4.043498 3.747278 2.093770 1.315712 12 H 3.334786 3.358216 3.315886 1.824034 1.073400 13 C 3.454957 4.235969 3.064516 3.478671 2.492665 14 H 3.315891 4.677924 4.612257 2.420308 2.073176 15 H 4.289309 5.247390 3.976202 4.209974 3.321200 16 H 4.059208 4.414432 2.904414 3.743991 2.683182 11 12 13 14 15 11 C 0.000000 12 H 2.090800 0.000000 13 C 1.507900 2.742411 0.000000 14 H 1.076228 3.040926 2.205949 0.000000 15 H 2.141970 3.700939 1.084807 2.426655 0.000000 16 H 2.141752 2.537180 1.083930 3.044641 1.752927 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8087 H2-C1-C4=110.341 H3-C1-C4=110.3913 C1-C4-C5=123.8186 C4-C5-H6=121.7801 C4-C5-H7=121.9716 H6-C5-H7=116.2473 C1-C4-H8=116.2596 C5-C4-H8=119.7948 C4-C5-H9= 98.688 H6-C5-H9= 66.9269 H7-C5-H9=103.0822 C4-C5-C10= 82.6882 H6-C5-C10= 76.7807 H7-C5-C10=110.9189 H9-C5-C10= 16.0514 C5-C10-C11= 82.7027 C5-C10-H12= 76.7796 C11-C10-H12=121.7937 C10-C11-C13=123.8205 C10-C11-H14=119.8294 C13-C11-H14=116.2234 C11-C13-H15=110.3457 C11-C13-H16=110.381 H15-C13-H16=107.8546 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751139 1.189204 0.220105 2 1 0 1.217811 2.102187 -0.133056 3 1 0 0.797525 1.190630 1.303316 4 6 0 1.469008 -0.014965 -0.334885 5 6 0 1.528116 -1.179064 0.276886 6 1 0 1.101705 -1.328295 1.251679 7 1 0 1.998340 -2.032866 -0.171000 8 1 0 1.892476 0.094499 -1.317805 9 1 0 -1.999458 -2.033872 0.171418 10 6 0 -1.528233 -1.178348 -0.277081 11 6 0 -1.468996 -0.015002 0.334650 12 1 0 -1.102265 -1.327528 -1.250982 13 6 0 -0.750924 1.189334 -0.220067 14 1 0 -1.892469 0.094964 1.317933 15 1 0 -1.217230 2.102623 0.133865 16 1 0 -0.797088 1.190694 -1.303013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7308829 3.1738123 2.1565723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4490313723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.685762011 A.U. after 12 cycles Convg = 0.8254D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869149 -0.000032029 -0.001728988 2 1 0.000225688 -0.000052141 0.000026646 3 1 -0.000183595 0.000015258 -0.000252592 4 6 0.000882033 0.001165209 0.000586389 5 6 0.002333523 0.003476937 0.002658720 6 1 -0.000808917 0.000930486 0.000916115 7 1 -0.000282226 0.001114704 0.000170683 8 1 -0.000177188 0.000030958 0.000338591 9 1 -0.000098868 -0.000653742 0.000587703 10 6 -0.001520839 -0.004671764 -0.002820210 11 6 0.000140097 -0.001841833 0.000242713 12 1 0.000259444 -0.000702450 -0.000487635 13 6 -0.001199618 0.001056083 -0.000270152 14 1 0.000048874 -0.000102659 0.000090619 15 1 -0.000366212 0.000100767 0.000038098 16 1 -0.000121345 0.000166217 -0.000096700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671764 RMS 0.001248568 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000027( 1) 3 H 1 -0.000098( 2) 2 -0.000462( 16) 4 C 1 -0.000189( 3) 3 -0.000600( 17) 2 0.000102( 30) 0 5 C 4 -0.001727( 4) 1 -0.007140( 18) 3 -0.000797( 31) 0 6 H 5 -0.001436( 5) 4 0.000455( 19) 1 -0.000859( 32) 0 7 H 5 0.000954( 6) 4 -0.000546( 20) 1 0.001045( 33) 0 8 H 4 0.000333( 7) 1 -0.000352( 21) 5 0.000145( 34) 0 9 H 5 0.000159( 8) 4 -0.005857( 22) 1 -0.001151( 35) 0 10 C 5 0.007344( 9) 4 0.004103( 23) 1 -0.000357( 36) 0 11 C 10 -0.000786( 10) 5 -0.000078( 24) 4 0.009202( 37) 0 12 H 10 -0.000699( 11) 5 0.001113( 25) 4 0.000183( 38) 0 13 C 11 -0.000173( 12) 10 -0.006741( 26) 5 -0.001094( 39) 0 14 H 11 0.000050( 13) 10 0.000245( 27) 5 -0.000114( 40) 0 15 H 13 -0.000231( 14) 11 0.000307( 28) 10 -0.000508( 41) 0 16 H 13 0.000085( 15) 11 -0.000242( 29) 10 -0.000335( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009201912 RMS 0.002680240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 64 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38354 B2 0.00805 0.36133 B3 0.00609 0.01053 0.50810 B4 0.00216 0.00374 0.06009 0.72115 B5 0.00164 0.00296 0.00366 0.01888 0.39830 B6 -0.00014 -0.00417 -0.00217 0.00738 0.00709 B7 0.00052 -0.00233 0.00696 0.00511 0.00160 B8 -0.00101 0.00339 0.00625 0.01574 -0.00464 B9 0.00586 0.01706 -0.03387 -0.02264 -0.02031 B10 0.00199 -0.01613 -0.01482 0.03325 0.00112 B11 -0.00096 -0.00175 -0.00293 0.00721 0.00028 B12 -0.00237 -0.00345 -0.03933 -0.01352 -0.00162 B13 -0.00008 0.00051 0.00180 0.00190 -0.00060 B14 0.00392 0.00109 -0.00588 -0.00094 -0.00043 B15 -0.00870 -0.00870 0.00711 0.00207 0.00146 A1 0.00374 0.01737 -0.02243 -0.02265 -0.00047 A2 -0.01341 0.01367 0.01587 -0.00448 0.00699 A3 0.01978 0.00632 0.07617 0.15208 -0.00729 A4 -0.00104 0.00450 -0.00124 0.01332 0.00166 A5 0.00209 0.00198 0.01043 0.01031 -0.02322 A6 -0.00058 0.00683 0.04202 -0.04210 -0.00806 A7 0.01178 0.07164 0.03970 0.09469 -0.05059 A8 0.01515 -0.04212 -0.10364 0.06317 0.03841 A9 0.01396 0.03671 -0.12052 -0.01646 -0.03750 A10 0.00174 0.00063 0.00712 0.00295 0.00117 A11 0.00323 0.01506 -0.07590 -0.02340 0.00783 A12 0.00103 -0.00127 -0.00086 -0.00022 0.00077 A13 0.00307 -0.00158 0.01537 -0.00071 0.00034 A14 -0.00222 0.00324 0.00292 0.00354 0.00031 D1 0.00794 0.00284 0.01079 -0.04865 -0.00515 D2 -0.00747 0.00455 -0.00062 -0.04284 -0.00508 D3 -0.00034 0.00198 -0.01023 0.00475 0.01020 D4 -0.00039 -0.00138 0.00540 0.00100 -0.00240 D5 -0.00069 -0.00050 -0.00374 0.01182 0.00293 D6 0.00170 -0.00414 -0.00364 -0.00047 -0.00822 D7 0.00600 0.02734 0.03598 0.03047 -0.02655 D8 -0.00292 -0.00171 0.06420 -0.10221 -0.01282 D9 -0.00140 0.00144 -0.00384 0.00906 0.00297 D10 0.01315 0.01561 -0.03174 -0.07933 -0.02399 D11 0.00125 -0.00160 0.00216 -0.00224 -0.00130 D12 0.00373 0.00840 0.02651 0.01136 0.00035 D13 0.00131 -0.00828 0.00719 -0.01822 -0.00142 B6 B7 B8 B9 B10 B6 0.39152 B7 0.00024 0.38775 B8 0.00283 -0.00102 0.15794 B9 0.00607 0.00304 -0.10572 0.27375 B10 0.00782 0.00361 0.00871 0.04998 0.61778 B11 0.00022 -0.00013 0.00482 0.00553 -0.00539 B12 -0.00086 0.00097 0.00532 -0.03337 0.04644 B13 0.00065 -0.00067 -0.00367 -0.00196 0.01487 B14 0.00078 0.00057 -0.00183 0.00545 0.00383 B15 -0.00212 -0.00062 0.00552 0.00459 -0.00605 A1 -0.00188 0.00187 0.00069 -0.00912 -0.00830 A2 -0.00313 0.00743 -0.00116 -0.01193 -0.00300 A3 0.01327 -0.02176 -0.00555 0.08849 0.00132 A4 -0.02027 0.00444 -0.00441 0.00220 -0.01679 A5 0.00203 -0.00241 -0.00435 0.00836 -0.01836 A6 0.00232 0.00158 -0.00247 -0.00431 -0.00061 A7 0.02403 0.02410 1.09293 -0.68273 0.09197 A8 -0.01308 -0.02226 -1.09518 1.21160 0.03425 A9 0.01956 -0.00136 -0.00096 0.56238 0.23509 A10 0.00028 0.00126 0.00366 0.03511 -0.02569 A11 0.00192 0.00025 -0.00073 0.09947 0.20144 A12 -0.00027 0.00051 -0.00178 0.00448 0.04082 A13 -0.00024 0.00094 -0.00001 -0.00995 -0.00872 A14 0.00025 -0.00083 -0.00107 -0.00978 -0.00163 D1 0.00298 0.00096 -0.00404 0.01283 0.01570 D2 -0.00103 -0.00187 0.00310 0.01361 -0.01157 D3 0.00997 0.00068 0.00326 -0.03621 0.00490 D4 -0.01018 -0.00157 -0.00171 0.02267 0.00403 D5 -0.00130 0.00547 0.00052 0.00052 0.00010 D6 0.00305 -0.00249 -0.10577 0.12594 0.06063 D7 0.00602 0.00374 0.10211 0.12899 -0.06654 D8 -0.00195 0.00310 0.00790 -0.00812 -0.08060 D9 -0.00047 -0.00124 -0.00307 -0.00105 0.03664 D10 0.00646 0.00183 0.00738 0.23236 0.10244 D11 0.00001 0.00079 0.00743 -0.00833 0.00032 D12 0.00005 0.00040 -0.00089 0.00180 -0.02191 D13 -0.00101 0.00074 0.00137 0.00742 -0.02123 B11 B12 B13 B14 B15 B11 0.39751 B12 -0.00644 0.51556 B13 0.00038 0.00908 0.38708 B14 -0.00073 0.00062 0.00151 0.39071 B15 -0.00077 0.00329 0.00055 0.00948 0.37384 A1 -0.00266 0.02156 0.00073 -0.00100 0.00048 A2 -0.00060 0.00713 0.00024 -0.00248 0.00515 A3 0.00836 -0.08357 -0.00221 0.00414 0.01632 A4 0.00158 0.00285 -0.00198 0.00021 0.00110 A5 -0.00104 0.00323 -0.00082 -0.00021 0.00231 A6 0.00040 0.00044 -0.00100 -0.00093 0.00309 A7 0.01265 0.03797 0.01460 -0.00358 0.02520 A8 0.02151 -0.18697 -0.03026 0.02971 0.00543 A9 0.03927 -0.08221 -0.02019 0.03484 0.01415 A10 -0.01424 0.00910 -0.00146 0.00048 -0.00119 A11 0.00674 0.02810 -0.02610 0.01920 -0.00461 A12 0.00378 -0.04079 0.00192 0.00107 -0.00373 A13 -0.00269 0.04526 -0.00091 0.00008 -0.01250 A14 0.00340 0.04465 0.00445 -0.01758 0.00068 D1 -0.00464 0.02322 0.00115 0.00119 0.00019 D2 -0.00108 0.03642 -0.00008 0.00096 -0.00369 D3 -0.00029 -0.00801 -0.00146 -0.00012 -0.00008 D4 0.00257 0.00292 -0.00051 0.00112 -0.00169 D5 0.00228 -0.00198 -0.00038 0.00043 -0.00023 D6 -0.07572 0.02216 -0.00927 0.00230 0.00740 D7 0.09256 -0.05389 0.00161 0.01090 0.00537 D8 -0.03269 0.08549 -0.00416 -0.00264 -0.00072 D9 -0.00064 -0.00373 0.00345 0.00058 -0.00038 D10 0.01822 0.02796 -0.00304 0.01234 0.01704 D11 -0.00257 -0.00827 -0.00532 0.00014 -0.00044 D12 -0.00365 -0.00757 0.00041 0.00720 0.01836 D13 -0.00161 0.00838 -0.00054 -0.01340 -0.01172 A1 A2 A3 A4 A5 A1 0.26060 A2 0.11708 0.28575 A3 -0.07311 -0.02281 0.79844 A4 -0.00114 -0.00095 -0.03129 0.26856 A5 -0.00591 -0.00619 0.02807 0.09593 0.26751 A6 0.00504 0.02318 0.13646 -0.02103 0.00740 A7 0.03747 0.00491 -0.13656 -0.00177 -0.00966 A8 -0.14732 -0.06486 0.89879 -0.00111 0.00911 A9 -0.08493 -0.06945 0.50536 -0.01072 -0.01590 A10 -0.00353 -0.00343 0.01020 -0.00714 -0.00039 A11 -0.01778 0.00593 0.14482 -0.01109 -0.00832 A12 -0.00037 0.00094 0.00568 -0.00106 0.00044 A13 -0.00085 -0.00248 -0.02002 -0.00019 -0.00068 A14 0.00034 0.00103 0.00721 -0.00139 -0.00134 D1 -0.02982 -0.06076 -0.06744 -0.00034 0.00513 D2 0.03907 -0.03107 -0.14228 0.00001 -0.00018 D3 0.00311 0.00239 -0.01040 -0.01071 -0.04800 D4 -0.00566 -0.00169 0.00368 0.04751 0.01649 D5 0.00452 -0.01080 -0.02865 -0.00504 0.00392 D6 -0.00334 -0.01648 -0.06601 0.00315 -0.00154 D7 -0.03417 -0.05161 0.27306 -0.02538 0.02074 D8 0.02415 -0.04757 -0.32736 0.01176 0.00787 D9 -0.00090 -0.00193 0.00520 -0.00239 -0.00130 D10 -0.03203 -0.05402 0.04754 -0.00563 -0.00301 D11 0.00045 0.00096 -0.00072 0.00127 0.00046 D12 -0.00578 -0.00049 0.01197 -0.00096 0.00085 D13 0.00823 -0.00225 -0.07391 0.00263 0.00045 A6 A7 A8 A9 A10 A6 0.29760 A7 -0.02743 11.37389 A8 0.01594 -11.69583 15.21886 A9 -0.01550 -0.44342 3.15183 3.26503 A10 -0.00119 -0.01832 0.05726 0.07644 0.19703 A11 -0.00474 -0.01279 0.52861 0.78559 0.00887 A12 0.00041 -0.01062 0.01968 0.00241 -0.00576 A13 0.00073 0.03225 -0.09679 -0.09852 -0.00095 A14 -0.00079 -0.00256 -0.04381 -0.03886 -0.00232 D1 0.00014 -0.04982 -0.02562 0.02687 -0.00187 D2 0.00185 0.04792 -0.18659 -0.01781 -0.00209 D3 -0.00862 -0.01681 0.05274 -0.01790 -0.00874 D4 -0.00439 0.01150 -0.03492 0.03649 -0.00584 D5 -0.02685 0.00593 0.00121 0.00813 0.00045 D6 0.00132 -0.66165 0.85745 0.01009 0.10396 D7 -0.00763 0.55037 0.55737 1.22529 -0.06987 D8 0.00594 0.30273 -0.54019 -0.25581 0.04422 D9 0.00054 -0.11315 0.17742 0.01035 -0.00255 D10 -0.00549 -0.15976 1.42390 1.36402 0.00537 D11 -0.00021 -0.02682 0.01870 -0.01346 -0.02660 D12 0.00111 -0.01901 0.01405 -0.09269 0.00051 D13 0.00075 0.05308 -0.05269 -0.03701 0.00267 A11 A12 A13 A14 D1 A11 0.80420 A12 0.14471 0.29843 A13 -0.01472 0.00552 0.26278 A14 -0.01516 -0.02231 0.09015 0.26337 D1 0.01359 0.00084 -0.00329 -0.00046 0.16879 D2 -0.06645 -0.00286 0.00365 -0.00219 0.10217 D3 -0.00385 -0.00100 0.00174 0.00246 0.00239 D4 0.00833 0.00007 -0.00222 -0.00193 0.00012 D5 -0.00015 0.00037 -0.00010 -0.00065 0.01715 D6 0.00948 -0.01577 0.01933 -0.01351 -0.00759 D7 0.04594 0.01675 -0.04125 -0.02822 0.01478 D8 -0.30301 -0.03106 0.03518 -0.04600 0.04424 D9 -0.00041 0.01764 0.00119 -0.00037 -0.00355 D10 0.19431 -0.02781 -0.02011 -0.05872 0.02948 D11 0.02826 0.02708 -0.00386 0.00435 -0.00061 D12 -0.07850 0.00585 -0.02315 -0.05150 0.00690 D13 -0.05435 0.00649 0.05718 0.01415 -0.01138 D2 D3 D4 D5 D6 D2 0.23009 D3 -0.00190 0.15249 D4 -0.00389 -0.03220 0.13695 D5 0.03645 -0.02009 -0.01547 0.09873 D6 0.01835 0.00411 -0.00665 0.00324 2.69778 D7 0.11143 -0.10155 -0.04502 -0.00272 -2.53369 D8 0.20436 -0.00379 -0.00013 -0.00451 0.62239 D9 0.00065 -0.00074 -0.00405 -0.00140 0.38360 D10 0.05606 -0.00659 0.01282 0.00207 0.17872 D11 0.00082 0.00007 -0.00029 -0.00166 0.01527 D12 -0.00416 0.00163 0.00080 0.00011 0.00280 D13 0.02328 -0.00059 -0.00319 -0.00103 0.01606 D7 D8 D9 D10 D11 D7 3.53875 D8 -0.25654 1.05782 D9 -0.34848 -0.12090 0.27482 D10 0.60224 0.36405 0.03472 1.14463 D11 -0.01544 0.00408 0.00412 -0.06182 0.09913 D12 0.00449 0.03765 -0.00353 0.00851 -0.01588 D13 0.03863 0.16373 0.00414 0.15422 -0.01843 D12 D13 D12 0.14854 D13 -0.05028 0.18179 ANGLE THETA= 117.81601 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 85 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04932 0.00017 0.00000 0.00040 0.00040 2.04972 B2 2.04885 -0.00021 0.00000 -0.00031 -0.00031 2.04854 B3 2.84927 0.00002 0.00000 0.00011 0.00011 2.84938 B4 2.48762 -0.00018 0.00000 -0.00037 -0.00037 2.48724 B5 2.03031 -0.00137 0.00000 -0.00301 -0.00301 2.02729 B6 2.02711 0.00089 0.00000 0.00198 0.00198 2.02909 B7 2.03305 0.00032 0.00000 0.00071 0.00071 2.03376 B8 6.86197 -0.00045 0.00000 -0.00101 -0.00101 6.86096 B9 5.86977 0.00009 0.00000 -0.00028 -0.00028 5.86949 B10 2.48634 0.00036 0.00000 0.00087 0.00087 2.48721 B11 2.02843 -0.00055 0.00000 -0.00116 -0.00116 2.02727 B12 2.84952 -0.00001 0.00000 -0.00013 -0.00013 2.84939 B13 2.03378 -0.00001 0.00000 -0.00004 -0.00004 2.03374 B14 2.04999 -0.00011 0.00000 -0.00024 -0.00024 2.04974 B15 2.04833 0.00000 0.00000 0.00010 0.00010 2.04843 A1 1.88162 0.00003 0.00000 0.00013 0.00013 1.88175 A2 1.92669 -0.00006 0.00000 -0.00024 -0.00024 1.92646 A3 2.16104 -0.00009 0.00000 -0.00009 -0.00009 2.16095 A4 2.12546 0.00006 0.00000 0.00020 0.00020 2.12567 A5 2.12881 -0.00002 0.00000 -0.00017 -0.00017 2.12863 A6 2.02911 -0.00006 0.00000 -0.00026 -0.00026 2.02886 A7 1.72243 -0.00060 0.00000 -0.00011 -0.00011 1.72232 A8 1.44318 0.00024 0.00000 0.00017 0.00017 1.44335 A9 1.44343 -0.00011 0.00000 -0.00009 -0.00009 1.44334 A10 1.34006 0.00004 0.00000 0.00024 0.00024 1.34029 A11 2.16107 -0.00001 0.00000 -0.00013 -0.00013 2.16095 A12 2.09142 -0.00006 0.00000 -0.00022 -0.00022 2.09120 A13 1.92590 -0.00003 0.00000 -0.00019 -0.00019 1.92571 A14 1.92651 0.00001 0.00000 -0.00002 -0.00002 1.92649 D1 2.10473 0.00003 0.00000 -0.00012 -0.00012 2.10461 D2 0.56194 0.00003 0.00000 0.00025 0.00025 0.56219 D3 -0.05658 -0.00003 0.00000 -0.00027 -0.00027 -0.05686 D4 3.07812 0.00001 0.00000 0.00011 0.00011 3.07822 D5 3.06973 -0.00002 0.00000 -0.00015 -0.00015 3.06959 D6 1.13337 0.00005 0.00000 -0.00003 -0.00003 1.13334 D7 1.15588 -0.00003 0.00000 0.00001 0.00001 1.15589 D8 -0.94035 0.00007 0.00000 -0.00002 -0.00002 -0.94037 D9 1.24391 -0.00007 0.00000 -0.00018 -0.00018 1.24374 D10 1.15602 -0.00003 0.00000 -0.00012 -0.00012 1.15590 D11 -1.91138 0.00001 0.00000 0.00014 0.00014 -1.91124 D12 -3.64261 -0.00007 0.00000 -0.00027 -0.00027 -3.64287 D13 0.56158 0.00010 0.00000 0.00064 0.00064 0.56222 Item Value Threshold Pt 64 Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.003014 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in energy=-3.901870D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084667( 1) 3 3 H 1 1.084040( 2) 2 107.816( 16) 4 4 C 1 1.507827( 3) 3 110.378( 17) 2 120.585( 30) 0 5 5 C 4 1.316192( 4) 1 123.813( 18) 3 32.211( 31) 0 6 6 H 5 1.072797( 5) 4 121.792( 19) 1 -3.258( 32) 0 7 7 H 5 1.073750( 6) 4 121.962( 20) 1 176.369( 33) 0 8 8 H 4 1.076221( 7) 1 116.245( 21) 5 175.874( 34) 0 9 9 H 5 3.630662( 8) 4 98.682( 22) 1 64.936( 35) 0 10 10 C 5 3.106002( 9) 4 82.698( 23) 1 66.228( 36) 0 11 11 C 10 1.316173( 10) 5 82.697( 24) 4 -53.879( 37) 0 12 12 H 10 1.072785( 11) 5 76.793( 25) 4 71.261( 38) 0 13 13 C 11 1.507833( 12) 10 123.813( 26) 5 66.228( 39) 0 14 14 H 11 1.076207( 13) 10 119.817( 27) 5 -109.506( 40) 0 15 15 H 13 1.084678( 14) 11 110.335( 28) 10 -208.721( 41) 0 16 16 H 13 1.083982( 15) 11 110.380( 29) 10 32.213( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084667 3 1 0 1.032052 0.000000 -0.331682 4 6 0 -0.719909 1.216813 -0.524060 5 6 0 -0.447563 1.788656 -1.677829 6 1 0 0.353397 1.445482 -2.303600 7 1 0 -1.017021 2.620031 -2.048602 8 1 0 -1.541295 1.576823 0.070894 9 1 0 -1.426911 -0.926693 -3.879979 10 6 0 -1.531602 -0.891988 -2.811959 11 6 0 -0.626332 -1.405181 -2.006088 12 1 0 -2.413620 -0.409912 -2.437107 13 6 0 -0.691396 -1.311009 -0.502605 14 1 0 0.254739 -1.867464 -2.416246 15 1 0 -0.194708 -2.162338 -0.049762 16 1 0 -1.722627 -1.312349 -0.168573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084667 0.000000 3 H 1.084040 1.752477 0.000000 4 C 1.507827 2.141706 2.141730 0.000000 5 C 2.492933 3.321293 2.683405 1.316192 0.000000 6 H 2.742422 3.700630 2.537410 2.090702 1.072797 7 H 3.477882 4.209070 3.743137 2.093209 1.073750 8 H 2.206125 2.426870 3.044758 1.076221 2.073440 9 H 4.236635 5.248100 4.415390 4.044337 3.630662 10 C 3.323938 4.280788 3.676920 3.215645 3.106002 11 C 2.528085 3.452476 2.743793 3.013306 3.215635 12 H 3.454429 4.289112 4.058755 3.028967 3.045584 13 C 1.565051 2.171683 2.172149 2.528074 3.323933 14 H 3.064401 3.976016 2.904659 3.747409 3.795484 15 H 2.171657 2.449601 2.502024 3.452456 4.280758 16 H 2.172124 2.502062 3.055670 2.743807 3.676939 6 7 8 9 10 6 H 0.000000 7 H 1.822809 0.000000 8 H 3.040613 2.419795 0.000000 9 H 3.358822 4.012630 4.678683 0.000000 10 C 3.045557 3.630673 3.795519 1.073700 0.000000 11 C 3.028970 4.044351 3.747446 2.093167 1.316173 12 H 3.334170 3.358866 3.316343 1.822783 1.072785 13 C 3.454478 4.236652 3.064442 3.477835 2.492918 14 H 3.316328 4.678690 4.612452 2.419817 2.073441 15 H 4.289122 5.248105 3.976075 4.209003 3.321266 16 H 4.058799 4.415428 2.904745 3.743089 2.683409 11 12 13 14 15 11 C 0.000000 12 H 2.090631 0.000000 13 C 1.507833 2.742322 0.000000 14 H 1.076207 3.040565 2.206090 0.000000 15 H 2.141681 3.700538 1.084678 2.426767 0.000000 16 H 2.141715 2.537343 1.083982 3.044694 1.752464 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8164 H2-C1-C4=110.3381 H3-C1-C4=110.3778 C1-C4-C5=123.8135 C4-C5-H6=121.7917 C4-C5-H7=121.9617 H6-C5-H7=116.2456 C1-C4-H8=116.2449 C5-C4-H8=119.814 C4-C5-H9= 98.6815 H6-C5-H9= 66.9429 H7-C5-H9=103.0954 C4-C5-C10= 82.6977 H6-C5-C10= 76.7917 H7-C5-C10=110.9194 H9-C5-C10= 16.0356 C5-C10-C11= 82.6974 C5-C10-H12= 76.7932 C11-C10-H12=121.7873 C10-C11-C13=123.8131 C10-C11-H14=119.8169 C13-C11-H14=116.2423 C11-C13-H15=110.335 C11-C13-H16=110.3795 H15-C13-H16=107.8188 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750926 1.189244 0.220116 2 1 0 1.217518 2.102408 -0.133332 3 1 0 0.797565 1.190636 1.303152 4 6 0 1.468989 -0.014922 -0.334782 5 6 0 1.528091 -1.178770 0.277039 6 1 0 1.102494 -1.327834 1.250456 7 1 0 1.998998 -2.033305 -0.171242 8 1 0 1.892464 0.094796 -1.318084 9 1 0 -1.998994 -2.033273 0.171192 10 6 0 -1.528092 -1.178769 -0.277031 11 6 0 -1.468986 -0.014938 0.334782 12 1 0 -1.102524 -1.327739 -1.250462 13 6 0 -0.750928 1.189230 -0.220134 14 1 0 -1.892419 0.094824 1.318082 15 1 0 -1.217517 2.102373 0.133407 16 1 0 -0.797589 1.190664 -1.303110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7309667 3.1739976 2.1566356 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4557469589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.685766314 A.U. after 8 cycles Convg = 0.7866D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736901 0.000040771 -0.001506384 2 1 0.000249878 -0.000030098 -0.000118781 3 1 -0.000073233 -0.000032178 -0.000275169 4 6 0.000578418 0.001109003 0.001001690 5 6 0.001129117 0.004578366 0.002866052 6 1 0.000065204 0.000548283 0.000210445 7 1 0.000112992 0.000512801 0.000442033 8 1 0.000034572 -0.000039727 0.000163209 9 1 -0.000020297 -0.000664139 -0.000202536 10 6 -0.000826580 -0.005125006 -0.001854029 11 6 -0.000302183 -0.001561831 -0.000163359 12 1 -0.000107745 -0.000483065 -0.000316637 13 6 -0.001278163 0.000962976 -0.000331439 14 1 0.000062349 -0.000118036 0.000106724 15 1 -0.000268272 0.000049941 0.000089401 16 1 -0.000092960 0.000251938 -0.000111221 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125006 RMS 0.001237268 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000119( 1) 3 H 1 0.000014( 2) 2 -0.000512( 16) 4 C 1 -0.000207( 3) 3 -0.000517( 17) 2 0.000059( 30) 0 5 C 4 -0.001416( 4) 1 -0.006874( 18) 3 -0.000885( 31) 0 6 H 5 -0.000249( 5) 4 0.000474( 19) 1 -0.000831( 32) 0 7 H 5 0.000184( 6) 4 -0.000572( 20) 1 0.001030( 33) 0 8 H 4 0.000051( 7) 1 -0.000289( 21) 5 0.000148( 34) 0 9 H 5 0.000625( 8) 4 -0.001454( 22) 1 -0.001469( 35) 0 10 C 5 0.007122( 9) 4 0.000066( 23) 1 -0.000004( 36) 0 11 C 10 -0.001382( 10) 5 0.000087( 24) 4 0.008974( 37) 0 12 H 10 -0.000239( 11) 5 0.001073( 25) 4 0.000173( 38) 0 13 C 11 -0.000203( 12) 10 -0.006568( 26) 5 -0.001143( 39) 0 14 H 11 0.000061( 13) 10 0.000290( 27) 5 -0.000126( 40) 0 15 H 13 -0.000125( 14) 11 0.000322( 28) 10 -0.000395( 41) 0 16 H 13 0.000054( 15) 11 -0.000240( 29) 10 -0.000500( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008973977 RMS 0.002377478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 64 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38339 B2 0.00946 0.35864 B3 0.00647 0.01020 0.50813 B4 0.00237 0.00088 0.05928 0.72095 B5 0.00266 -0.00820 0.00056 0.01763 0.39174 B6 -0.00045 0.00264 -0.00017 0.00746 0.00854 B7 0.00043 0.00014 0.00769 0.00510 0.00199 B8 -0.00143 0.00002 0.00506 0.01696 -0.00063 B9 0.00314 0.02232 -0.03323 -0.01710 0.00134 B10 0.00451 -0.01431 -0.01334 0.02752 -0.02004 B11 -0.00003 -0.00677 -0.00414 0.00559 -0.00667 B12 -0.00150 -0.00429 -0.03927 -0.01537 -0.00868 B13 -0.00026 0.00064 0.00178 0.00229 0.00087 B14 0.00388 0.00025 -0.00616 -0.00078 -0.00001 B15 -0.00804 -0.00927 0.00717 0.00065 -0.00395 A1 0.00437 0.01699 -0.02232 -0.02401 -0.00565 A2 -0.01336 0.01292 0.01565 -0.00451 0.00675 A3 0.01727 0.00725 0.07554 0.15754 0.01335 A4 -0.00132 0.00469 -0.00129 0.01392 0.00392 A5 0.00168 0.00271 0.01050 0.01114 -0.01995 A6 -0.00104 0.00688 0.04186 -0.04110 -0.00429 A7 0.00482 0.04364 0.02847 0.11254 0.01159 A8 0.01569 -0.00912 -0.09320 0.05906 0.02859 A9 0.00797 0.04285 -0.12080 -0.00375 0.01118 A10 0.00200 0.00063 0.00721 0.00237 -0.00101 A11 0.00140 0.01591 -0.07630 -0.01944 0.02282 A12 0.00100 -0.00161 -0.00098 -0.00012 0.00107 A13 0.00321 -0.00187 0.01533 -0.00099 -0.00076 A14 -0.00228 0.00331 0.00292 0.00367 0.00081 D1 0.00752 0.00373 0.01091 -0.04780 -0.00183 D2 -0.00684 0.00450 -0.00041 -0.04423 -0.01029 D3 -0.00035 0.00177 -0.01030 0.00480 0.01035 D4 -0.00008 -0.00164 0.00543 0.00033 -0.00494 D5 -0.00055 -0.00070 -0.00375 0.01155 0.00187 D6 0.00145 -0.00116 -0.00281 -0.00018 -0.00663 D7 0.00319 0.02792 0.03514 0.03664 -0.00335 D8 -0.00108 -0.00211 0.06474 -0.10623 -0.02797 D9 -0.00116 0.00122 -0.00382 0.00854 0.00100 D10 0.01064 0.01916 -0.03155 -0.07411 -0.00382 D11 0.00126 -0.00152 0.00219 -0.00227 -0.00143 D12 0.00304 0.00831 0.02624 0.01288 0.00601 D13 0.00231 -0.00816 0.00759 -0.02043 -0.00970 B6 B7 B8 B9 B10 B6 0.39235 B7 0.00064 0.38793 B8 -0.00076 -0.00240 0.16186 B9 -0.00711 -0.00175 -0.09922 0.26350 B10 0.02255 0.00907 -0.00198 0.04654 0.63726 B11 0.00356 0.00103 0.00482 0.01526 -0.01201 B12 0.00367 0.00264 0.00265 -0.03172 0.04959 B13 -0.00031 -0.00102 -0.00308 -0.00222 0.01411 B14 0.00027 0.00037 -0.00111 0.00708 0.00157 B15 0.00137 0.00066 0.00343 0.00571 -0.00347 A1 0.00151 0.00311 -0.00141 -0.00837 -0.00545 A2 -0.00317 0.00740 -0.00080 -0.01048 -0.00457 A3 -0.00038 -0.02679 0.00320 0.08662 -0.01142 A4 -0.02175 0.00390 -0.00351 0.00183 -0.01799 A5 0.00002 -0.00314 -0.00332 0.00695 -0.01903 A6 -0.00021 0.00065 -0.00080 -0.00442 -0.00321 A7 -0.02530 0.00552 1.13853 -0.62873 -0.01784 A8 0.00231 -0.01613 -1.12024 1.14773 0.11786 A9 -0.01159 -0.01277 0.01720 0.55031 0.21422 A10 0.00175 0.00180 0.00268 0.03512 -0.02413 A11 -0.00795 -0.00338 0.00552 0.09777 0.19259 A12 -0.00056 0.00039 -0.00143 0.00514 0.03981 A13 0.00042 0.00118 -0.00032 -0.00937 -0.00861 A14 -0.00007 -0.00094 -0.00089 -0.00991 -0.00184 D1 0.00097 0.00024 -0.00309 0.01110 0.01535 D2 0.00246 -0.00058 0.00078 0.01374 -0.00795 D3 0.00981 0.00062 0.00347 -0.03580 0.00429 D4 -0.00854 -0.00097 -0.00270 0.02319 0.00526 D5 -0.00064 0.00571 0.00016 0.00090 0.00041 D6 0.00277 -0.00255 -0.10691 0.12018 0.06638 D7 -0.00945 -0.00196 0.11223 0.12778 -0.08193 D8 0.00815 0.00682 0.00131 -0.00729 -0.07060 D9 0.00080 -0.00078 -0.00383 -0.00063 0.03757 D10 -0.00618 -0.00279 0.01428 0.22541 0.09612 D11 0.00012 0.00083 0.00732 -0.00848 0.00060 D12 -0.00379 -0.00102 0.00172 0.00195 -0.02620 D13 0.00461 0.00281 -0.00245 0.00721 -0.01496 B11 B12 B13 B14 B15 B11 0.39300 B12 -0.00925 0.51562 B13 0.00095 0.00903 0.38710 B14 -0.00093 0.00000 0.00165 0.39083 B15 -0.00289 0.00339 0.00051 0.00901 0.37396 A1 -0.00463 0.02176 0.00066 -0.00147 0.00068 A2 -0.00099 0.00664 0.00034 -0.00243 0.00477 A3 0.01594 -0.08479 -0.00186 0.00608 0.01523 A4 0.00245 0.00278 -0.00196 0.00042 0.00102 A5 0.00040 0.00343 -0.00085 0.00004 0.00245 A6 0.00174 0.00014 -0.00092 -0.00057 0.00283 A7 0.02264 0.01316 0.02014 0.00525 0.00561 A8 0.03186 -0.16344 -0.03531 0.02557 0.02366 A9 0.05880 -0.08238 -0.01995 0.03905 0.01367 A10 -0.01499 0.00929 -0.00151 0.00026 -0.00103 A11 0.01232 0.02733 -0.02588 0.02060 -0.00531 A12 0.00374 -0.04105 0.00198 0.00113 -0.00393 A13 -0.00320 0.04515 -0.00089 0.00000 -0.01257 A14 0.00360 0.04465 0.00445 -0.01753 0.00068 D1 -0.00311 0.02353 0.00110 0.00143 0.00041 D2 -0.00292 0.03685 -0.00019 0.00045 -0.00332 D3 -0.00033 -0.00817 -0.00142 -0.00008 -0.00020 D4 0.00157 0.00297 -0.00053 0.00089 -0.00163 D5 0.00183 -0.00202 -0.00038 0.00034 -0.00026 D6 -0.07392 0.02406 -0.00966 0.00217 0.00885 D7 0.10089 -0.05558 0.00207 0.01313 0.00390 D8 -0.03814 0.08658 -0.00446 -0.00410 0.00022 D9 -0.00142 -0.00370 0.00344 0.00041 -0.00034 D10 0.02673 0.02858 -0.00308 0.01398 0.01737 D11 -0.00258 -0.00820 -0.00533 0.00012 -0.00039 D12 -0.00171 -0.00814 0.00055 0.00777 0.01788 D13 -0.00444 0.00921 -0.00075 -0.01423 -0.01102 A1 A2 A3 A4 A5 A1 0.26087 A2 0.11672 0.28575 A3 -0.07450 -0.02134 0.80521 A4 -0.00124 -0.00079 -0.03072 0.26860 A5 -0.00583 -0.00597 0.02793 0.09589 0.26732 A6 0.00472 0.02345 0.13794 -0.02090 0.00741 A7 0.01734 0.00998 -0.05160 0.00684 -0.00096 A8 -0.12936 -0.06626 0.82547 -0.00888 -0.00073 A9 -0.08617 -0.06607 0.51303 -0.01028 -0.01742 A10 -0.00333 -0.00358 0.00929 -0.00722 -0.00041 A11 -0.01870 0.00699 0.14936 -0.01072 -0.00848 A12 -0.00057 0.00097 0.00652 -0.00097 0.00054 A13 -0.00091 -0.00255 -0.01986 -0.00016 -0.00060 A14 0.00032 0.00107 0.00728 -0.00138 -0.00135 D1 -0.02967 -0.06054 -0.06789 -0.00041 0.00489 D2 0.03951 -0.03145 -0.14436 -0.00018 -0.00019 D3 0.00298 0.00240 -0.00988 -0.01066 -0.04793 D4 -0.00557 -0.00187 0.00315 0.04747 0.01656 D5 0.00451 -0.01087 -0.02869 -0.00503 0.00397 D6 -0.00194 -0.01642 -0.07157 0.00255 -0.00241 D7 -0.03597 -0.04994 0.28163 -0.02464 0.02071 D8 0.02531 -0.04865 -0.33291 0.01129 0.00790 D9 -0.00083 -0.00206 0.00482 -0.00242 -0.00124 D10 -0.03203 -0.05264 0.04861 -0.00567 -0.00393 D11 0.00050 0.00095 -0.00095 0.00124 0.00044 D12 -0.00634 -0.00008 0.01455 -0.00073 0.00091 D13 0.00905 -0.00285 -0.07767 0.00229 0.00036 A6 A7 A8 A9 A10 A6 0.29792 A7 -0.01092 11.88265 A8 0.00218 -12.01069 15.35571 A9 -0.01354 -0.27546 2.99092 3.26453 A10 -0.00138 -0.02806 0.06527 0.07518 0.19714 A11 -0.00373 0.04746 0.47589 0.79033 0.00825 A12 0.00057 -0.00648 0.01756 0.00420 -0.00586 A13 0.00075 0.02976 -0.09363 -0.09776 -0.00095 A14 -0.00077 -0.00085 -0.04546 -0.03887 -0.00233 D1 0.00009 -0.04217 -0.03519 0.02466 -0.00186 D2 0.00141 0.02503 -0.16755 -0.02058 -0.00182 D3 -0.00852 -0.01435 0.05153 -0.01679 -0.00880 D4 -0.00451 0.00225 -0.02633 0.03624 -0.00576 D5 -0.02687 0.00276 0.00453 0.00842 0.00046 D6 0.00031 -0.67891 0.86065 -0.00295 0.10455 D7 -0.00577 0.64967 0.47353 1.23607 -0.07100 D8 0.00474 0.23806 -0.48551 -0.26275 0.04495 D9 0.00044 -0.12024 0.18406 0.01022 -0.00249 D10 -0.00507 -0.09842 1.36030 1.35909 0.00508 D11 -0.00026 -0.02805 0.01941 -0.01391 -0.02658 D12 0.00165 0.00712 -0.00712 -0.08897 0.00018 D13 -0.00004 0.01490 -0.02174 -0.04243 0.00315 A11 A12 A13 A14 D1 A11 0.80723 A12 0.14531 0.29846 A13 -0.01458 0.00549 0.26275 A14 -0.01512 -0.02229 0.09016 0.26337 D1 0.01321 0.00094 -0.00319 -0.00048 0.16851 D2 -0.06786 -0.00308 0.00363 -0.00222 0.10224 D3 -0.00348 -0.00098 0.00172 0.00247 0.00246 D4 0.00799 -0.00002 -0.00225 -0.00193 0.00022 D5 -0.00017 0.00034 -0.00012 -0.00065 0.01722 D6 0.00545 -0.01585 0.01962 -0.01364 -0.00847 D7 0.05174 0.01772 -0.04112 -0.02812 0.01441 D8 -0.30676 -0.03169 0.03509 -0.04607 0.04449 D9 -0.00065 0.01756 0.00117 -0.00037 -0.00347 D10 0.19476 -0.02712 -0.01970 -0.05877 0.02826 D11 0.02810 0.02707 -0.00385 0.00435 -0.00063 D12 -0.07674 0.00610 -0.02314 -0.05147 0.00688 D13 -0.05692 0.00612 0.05716 0.01409 -0.01135 D2 D3 D4 D5 D6 D2 0.23071 D3 -0.00204 0.15250 D4 -0.00371 -0.03226 0.13698 D5 0.03647 -0.02011 -0.01548 0.09872 D6 0.01976 0.00406 -0.00597 0.00353 2.69740 D7 0.10885 -0.10095 -0.04573 -0.00281 -2.53995 D8 0.20604 -0.00418 0.00032 -0.00445 0.62647 D9 0.00078 -0.00079 -0.00403 -0.00140 0.38413 D10 0.05545 -0.00617 0.01297 0.00229 0.17334 D11 0.00088 0.00007 -0.00027 -0.00166 0.01530 D12 -0.00492 0.00179 0.00057 0.00007 0.00127 D13 0.02439 -0.00081 -0.00286 -0.00097 0.01830 D7 D8 D9 D10 D11 D7 3.54948 D8 -0.26349 1.06233 D9 -0.34900 -0.12057 0.27483 D10 0.60431 0.36274 0.03485 1.14069 D11 -0.01570 0.00425 0.00413 -0.06199 0.09913 D12 0.00766 0.03559 -0.00371 0.00945 -0.01595 D13 0.03400 0.16673 0.00439 0.15285 -0.01833 D12 D13 D12 0.14945 D13 -0.05161 0.18374 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.11839 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 85 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04972 -0.00001 -0.00003 0.00001 -0.00001 2.04971 B2 2.04854 -0.00007 0.00002 -0.00022 -0.00020 2.04834 B3 2.84938 -0.00001 -0.00001 -0.00002 -0.00002 2.84936 B4 2.48724 0.00000 0.00002 -0.00001 0.00001 2.48725 B5 2.02729 0.00002 0.00019 -0.00016 0.00003 2.02732 B6 2.02909 -0.00004 -0.00013 0.00006 -0.00006 2.02903 B7 2.03376 -0.00001 -0.00005 0.00002 -0.00002 2.03374 B8 6.86096 0.00005 0.00005 -0.00006 -0.00001 6.86095 B9 5.86949 0.00002 0.00000 0.00011 0.00011 5.86961 B10 2.48721 -0.00008 -0.00006 -0.00014 -0.00020 2.48701 B11 2.02727 -0.00002 0.00007 -0.00014 -0.00006 2.02721 B12 2.84939 0.00000 0.00001 -0.00001 0.00000 2.84939 B13 2.03374 0.00002 0.00000 0.00003 0.00004 2.03377 B14 2.04974 0.00001 0.00002 -0.00001 0.00000 2.04975 B15 2.04843 -0.00004 -0.00001 -0.00011 -0.00011 2.04832 A1 1.88175 -0.00001 -0.00001 -0.00002 -0.00003 1.88173 A2 1.92646 0.00001 0.00002 0.00005 0.00007 1.92652 A3 2.16095 0.00002 0.00001 0.00002 0.00003 2.16098 A4 2.12567 0.00000 -0.00001 0.00004 0.00003 2.12569 A5 2.12863 0.00001 0.00001 0.00004 0.00005 2.12868 A6 2.02886 0.00001 0.00002 0.00003 0.00005 2.02891 A7 1.72232 0.00009 0.00001 -0.00001 0.00000 1.72232 A8 1.44335 -0.00003 -0.00001 -0.00005 -0.00005 1.44329 A9 1.44334 0.00002 0.00001 -0.00003 -0.00002 1.44332 A10 1.34029 -0.00001 -0.00002 -0.00007 -0.00009 1.34021 A11 2.16095 0.00001 0.00001 0.00004 0.00005 2.16100 A12 2.09120 0.00001 0.00001 0.00002 0.00003 2.09123 A13 1.92571 0.00001 0.00001 0.00004 0.00005 1.92576 A14 1.92649 0.00000 0.00000 0.00003 0.00003 1.92652 D1 2.10461 0.00002 0.00001 0.00018 0.00019 2.10480 D2 0.56219 -0.00002 -0.00001 -0.00017 -0.00018 0.56201 D3 -0.05686 0.00001 0.00002 0.00014 0.00015 -0.05670 D4 3.07822 -0.00001 -0.00001 -0.00007 -0.00008 3.07815 D5 3.06959 0.00000 0.00001 0.00007 0.00008 3.06966 D6 1.13334 0.00001 0.00000 0.00009 0.00009 1.13343 D7 1.15589 0.00002 0.00000 0.00008 0.00007 1.15596 D8 -0.94037 -0.00001 0.00000 -0.00003 -0.00003 -0.94040 D9 1.24374 0.00000 0.00001 -0.00002 -0.00001 1.24372 D10 1.15590 0.00002 0.00001 0.00009 0.00009 1.15600 D11 -1.91124 0.00000 -0.00001 -0.00001 -0.00002 -1.91126 D12 -3.64287 0.00002 0.00002 0.00006 0.00008 -3.64280 D13 0.56222 -0.00005 -0.00004 -0.00023 -0.00027 0.56196 Item Value Threshold Pt 64 Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in energy=-4.729155D-08 Optimization completed. -- Optimized point # 64 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0847 -DE/DX = -0.0001 ! ! B2 1.0839 -DE/DX = 0.0 ! ! B3 1.5078 -DE/DX = -0.0002 ! ! B4 1.3162 -DE/DX = -0.0014 ! ! B5 1.0728 -DE/DX = -0.0002 ! ! B6 1.0737 -DE/DX = 0.0002 ! ! B7 1.0762 -DE/DX = 0.0001 ! ! B8 3.6307 -DE/DX = 0.0006 ! ! B9 3.1061 -DE/DX = 0.0071 ! ! B10 1.3161 -DE/DX = -0.0014 ! ! B11 1.0728 -DE/DX = -0.0002 ! ! B12 1.5078 -DE/DX = -0.0002 ! ! B13 1.0762 -DE/DX = 0.0001 ! ! B14 1.0847 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0001 ! ! A1 107.815 -DE/DX = -0.0005 ! ! A2 110.3817 -DE/DX = -0.0005 ! ! A3 123.8151 -DE/DX = -0.0069 ! ! A4 121.7931 -DE/DX = 0.0005 ! ! A5 121.9645 -DE/DX = -0.0006 ! ! A6 116.2478 -DE/DX = -0.0003 ! ! A7 98.6817 -DE/DX = -0.0015 ! ! A8 82.6945 -DE/DX = 0.0001 ! ! A9 82.6964 -DE/DX = 0.0001 ! ! A10 76.7883 -DE/DX = 0.0011 ! ! A11 123.8159 -DE/DX = -0.0066 ! ! A12 119.8187 -DE/DX = 0.0003 ! ! A13 110.3382 -DE/DX = 0.0003 ! ! A14 110.3814 -DE/DX = -0.0002 ! ! D1 120.596 -DE/DX = 0.0001 ! ! D2 32.2007 -DE/DX = -0.0009 ! ! D3 -3.2488 -DE/DX = -0.0008 ! ! D4 176.3647 -DE/DX = 0.001 ! ! D5 175.8788 -DE/DX = 0.0001 ! ! D6 64.9409 -DE/DX = -0.0015 ! ! D7 66.2319 -DE/DX = 0.0 ! ! D8 -53.8809 -DE/DX = 0.009 ! ! D9 71.2602 -DE/DX = 0.0002 ! ! D10 66.2337 -DE/DX = -0.0011 ! ! D11 -109.5071 -DE/DX = -0.0001 ! ! D12 -208.7169 -DE/DX = -0.0004 ! ! D13 32.1977 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.09554 NET REACTION COORDINATE UP TO THIS POINT = 6.39370 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084797( 1) 3 3 H 1 1.082281( 2) 2 107.809( 16) 4 4 C 1 1.507906( 3) 3 110.381( 17) 2 120.555( 30) 0 5 5 C 4 1.316182( 4) 1 123.843( 18) 3 31.862( 31) 0 6 6 H 5 1.071770( 5) 4 121.794( 19) 1 -3.150( 32) 0 7 7 H 5 1.074059( 6) 4 121.959( 20) 1 176.463( 33) 0 8 8 H 4 1.076380( 7) 1 116.226( 21) 5 175.979( 34) 0 9 9 H 5 3.650819( 8) 4 98.340( 22) 1 64.892( 35) 0 10 10 C 5 3.122960( 9) 4 82.452( 23) 1 66.221( 36) 0 11 11 C 10 1.315974( 10) 5 82.456( 24) 4 -53.791( 37) 0 12 12 H 10 1.071820( 11) 5 76.835( 25) 4 71.436( 38) 0 13 13 C 11 1.507884( 12) 10 123.846( 26) 5 66.224( 39) 0 14 14 H 11 1.076623( 13) 10 119.819( 27) 5 -109.623( 40) 0 15 15 H 13 1.084671( 14) 11 110.310( 28) 10 -209.085( 41) 0 16 16 H 13 1.083127( 15) 11 110.376( 29) 10 31.853( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084797 3 1 0 1.030422 0.000000 -0.331003 4 6 0 -0.719748 1.217232 -0.523534 5 6 0 -0.443241 1.794032 -1.673830 6 1 0 0.359579 1.454290 -2.297325 7 1 0 -1.012077 2.626710 -2.043526 8 1 0 -1.543803 1.574390 0.069733 9 1 0 -1.414361 -0.943271 -3.885748 10 6 0 -1.523642 -0.903893 -2.816989 11 6 0 -0.619830 -1.409809 -2.005227 12 1 0 -2.407967 -0.423351 -2.448416 13 6 0 -0.691512 -1.310903 -0.502298 14 1 0 0.264772 -1.871229 -2.409811 15 1 0 -0.198180 -2.161812 -0.045035 16 1 0 -1.723444 -1.309591 -0.173241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084797 0.000000 3 H 1.082281 1.751074 0.000000 4 C 1.507906 2.141593 2.140519 0.000000 5 C 2.493335 3.320397 2.682055 1.316182 0.000000 6 H 2.742619 3.699054 2.536023 2.089850 1.071770 7 H 3.478492 4.208362 3.742211 2.093432 1.074059 8 H 2.206104 2.427424 3.043999 1.076380 2.073521 9 H 4.241369 5.253237 4.416213 4.056444 3.650819 10 C 3.327753 4.285142 3.677009 3.225733 3.122960 11 C 2.528376 3.452535 2.741153 3.017738 3.225773 12 H 3.460097 4.296641 4.060195 3.040850 3.062176 13 C 1.564915 2.171526 2.170914 2.528382 3.327874 14 H 3.062481 3.972894 2.899855 3.750455 3.804877 15 H 2.171344 2.447290 2.502932 3.452381 4.285059 16 H 2.171474 2.503587 3.053473 2.741340 3.677385 6 7 8 9 10 6 H 0.000000 7 H 1.822203 0.000000 8 H 3.039778 2.419912 0.000000 9 H 3.379090 4.037373 4.690544 0.000000 10 C 3.062287 3.650357 3.804663 1.075053 0.000000 11 C 3.040992 4.055714 3.750284 2.094111 1.315974 12 H 3.347787 3.378657 3.328487 1.823045 1.071820 13 C 3.460232 4.240630 3.062440 3.479281 2.493169 14 H 3.328772 4.689986 4.614257 2.420534 2.073634 15 H 4.296521 5.252269 3.972792 4.208920 3.320081 16 H 4.060758 4.415708 2.899768 3.743318 2.682148 11 12 13 14 15 11 C 0.000000 12 H 2.089725 0.000000 13 C 1.507884 2.742506 0.000000 14 H 1.076623 3.039963 2.206139 0.000000 15 H 2.141412 3.698870 1.084671 2.427123 0.000000 16 H 2.141069 2.535826 1.083127 3.044779 1.751898 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8086 H2-C1-C4=110.3157 H3-C1-C4=110.3809 C1-C4-C5=123.8429 C4-C5-H6=121.7942 C4-C5-H7=121.9588 H6-C5-H7=116.246 C1-C4-H8=116.226 C5-C4-H8=119.8099 C4-C5-H9= 98.3399 H6-C5-H9= 66.9906 H7-C5-H9=103.4063 C4-C5-C10= 82.452 H6-C5-C10= 76.8409 H7-C5-C10=111.1329 H9-C5-C10= 15.9431 C5-C10-C11= 82.4564 C5-C10-H12= 76.8346 C11-C10-H12=121.7961 C10-C11-C13=123.8458 C10-C11-H14=119.8192 C13-C11-H14=116.2141 C11-C13-H15=110.3103 C11-C13-H16=110.3757 H15-C13-H16=107.8304 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750536 1.187550 -0.221374 2 1 0 -1.216910 2.102160 0.129009 3 1 0 -0.795600 1.186234 -1.302716 4 6 0 -1.471063 -0.014228 0.335716 5 6 0 -1.536912 -1.177906 -0.275720 6 1 0 -1.114385 -1.329100 -1.249015 7 1 0 -2.010931 -2.030372 0.173957 8 1 0 -1.892135 0.097654 1.319979 9 1 0 2.011399 -2.030944 -0.174241 10 6 0 1.536967 -1.177636 0.275778 11 6 0 1.471045 -0.014199 -0.335659 12 1 0 1.114338 -1.328853 1.249079 13 6 0 0.750473 1.187602 0.221266 14 1 0 1.892195 0.097834 -1.320138 15 1 0 1.216697 2.102027 -0.129408 16 1 0 0.795488 1.186260 1.303456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7387752 3.1554927 2.1499290 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3257151548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686037261 A.U. after 12 cycles Convg = 0.8873D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393552 -0.000012481 -0.001068686 2 1 0.000206423 -0.000012546 -0.000170855 3 1 0.001104133 -0.000027347 -0.000666956 4 6 0.000450897 0.001101233 0.001045058 5 6 0.000349457 0.004795467 0.003117207 6 1 0.000677341 0.000263452 -0.000268425 7 1 0.000210022 0.000310561 0.000527238 8 1 0.000109569 -0.000087226 0.000096634 9 1 -0.000095837 -0.000620349 0.000807054 10 6 -0.000209189 -0.005145849 -0.003149162 11 6 0.000140093 -0.001736018 -0.000132851 12 1 -0.000741201 -0.000131839 -0.000043092 13 6 -0.000705733 0.001038174 -0.000471603 14 1 -0.000177284 0.000025558 0.000208490 15 1 -0.000265653 0.000012374 0.000086807 16 1 -0.000659486 0.000226834 0.000083144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005145849 RMS 0.001314791 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000171( 1) 3 H 1 0.001255( 2) 2 -0.000423( 16) 4 C 1 -0.000182( 3) 3 -0.000483( 17) 2 0.000024( 30) 0 5 C 4 -0.001400( 4) 1 -0.006839( 18) 3 -0.000847( 31) 0 6 H 5 0.000580( 5) 4 0.000445( 19) 1 -0.000799( 32) 0 7 H 5 -0.000052( 6) 4 -0.000605( 20) 1 0.000985( 33) 0 8 H 4 -0.000060( 7) 1 -0.000295( 21) 5 0.000121( 34) 0 9 H 5 0.000002( 8) 4 -0.006956( 22) 1 -0.001159( 35) 0 10 C 5 0.007091( 9) 4 0.005267( 23) 1 -0.000311( 36) 0 11 C 10 -0.001119( 10) 5 -0.000182( 24) 4 0.008868( 37) 0 12 H 10 0.000538( 11) 5 0.001058( 25) 4 0.000163( 38) 0 13 C 11 -0.000139( 12) 10 -0.006501( 26) 5 -0.001166( 39) 0 14 H 11 -0.000235( 13) 10 0.000267( 27) 5 -0.000099( 40) 0 15 H 13 -0.000094( 14) 11 0.000290( 28) 10 -0.000427( 41) 0 16 H 13 0.000654( 15) 11 -0.000215( 29) 10 -0.000449( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008867828 RMS 0.002708213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 65 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38339 B2 0.00946 0.35864 B3 0.00647 0.01020 0.50813 B4 0.00237 0.00088 0.05928 0.72095 B5 0.00266 -0.00820 0.00056 0.01763 0.39174 B6 -0.00045 0.00264 -0.00017 0.00746 0.00854 B7 0.00043 0.00014 0.00769 0.00510 0.00199 B8 -0.00143 0.00002 0.00506 0.01696 -0.00063 B9 0.00314 0.02232 -0.03323 -0.01710 0.00134 B10 0.00451 -0.01431 -0.01334 0.02752 -0.02004 B11 -0.00003 -0.00677 -0.00414 0.00559 -0.00667 B12 -0.00150 -0.00429 -0.03927 -0.01537 -0.00868 B13 -0.00026 0.00064 0.00178 0.00229 0.00087 B14 0.00388 0.00025 -0.00616 -0.00078 -0.00001 B15 -0.00804 -0.00927 0.00717 0.00065 -0.00395 A1 0.00437 0.01699 -0.02232 -0.02401 -0.00565 A2 -0.01336 0.01292 0.01565 -0.00451 0.00675 A3 0.01727 0.00725 0.07554 0.15754 0.01335 A4 -0.00132 0.00469 -0.00129 0.01392 0.00392 A5 0.00168 0.00271 0.01050 0.01114 -0.01995 A6 -0.00104 0.00688 0.04186 -0.04110 -0.00429 A7 0.00482 0.04364 0.02847 0.11254 0.01159 A8 0.01569 -0.00912 -0.09320 0.05906 0.02859 A9 0.00797 0.04285 -0.12080 -0.00375 0.01118 A10 0.00200 0.00063 0.00721 0.00237 -0.00101 A11 0.00140 0.01591 -0.07630 -0.01944 0.02282 A12 0.00100 -0.00161 -0.00098 -0.00012 0.00107 A13 0.00321 -0.00187 0.01533 -0.00099 -0.00076 A14 -0.00228 0.00331 0.00292 0.00367 0.00081 D1 0.00752 0.00373 0.01091 -0.04780 -0.00183 D2 -0.00684 0.00450 -0.00041 -0.04423 -0.01029 D3 -0.00035 0.00177 -0.01030 0.00480 0.01035 D4 -0.00008 -0.00164 0.00543 0.00033 -0.00494 D5 -0.00055 -0.00070 -0.00375 0.01155 0.00187 D6 0.00145 -0.00116 -0.00281 -0.00018 -0.00663 D7 0.00319 0.02792 0.03514 0.03664 -0.00335 D8 -0.00108 -0.00211 0.06474 -0.10623 -0.02797 D9 -0.00116 0.00122 -0.00382 0.00854 0.00100 D10 0.01064 0.01916 -0.03155 -0.07411 -0.00382 D11 0.00126 -0.00152 0.00219 -0.00227 -0.00143 D12 0.00304 0.00831 0.02624 0.01288 0.00601 D13 0.00231 -0.00816 0.00759 -0.02043 -0.00970 B6 B7 B8 B9 B10 B6 0.39235 B7 0.00064 0.38793 B8 -0.00076 -0.00240 0.16186 B9 -0.00711 -0.00175 -0.09922 0.26350 B10 0.02255 0.00907 -0.00198 0.04654 0.63726 B11 0.00356 0.00103 0.00482 0.01526 -0.01201 B12 0.00367 0.00264 0.00265 -0.03172 0.04959 B13 -0.00031 -0.00102 -0.00308 -0.00222 0.01411 B14 0.00027 0.00037 -0.00111 0.00708 0.00157 B15 0.00137 0.00066 0.00343 0.00571 -0.00347 A1 0.00151 0.00311 -0.00141 -0.00837 -0.00545 A2 -0.00317 0.00740 -0.00080 -0.01048 -0.00457 A3 -0.00038 -0.02679 0.00320 0.08662 -0.01142 A4 -0.02175 0.00390 -0.00351 0.00183 -0.01799 A5 0.00002 -0.00314 -0.00332 0.00695 -0.01903 A6 -0.00021 0.00065 -0.00080 -0.00442 -0.00321 A7 -0.02530 0.00552 1.13853 -0.62873 -0.01784 A8 0.00231 -0.01613 -1.12024 1.14773 0.11786 A9 -0.01159 -0.01277 0.01720 0.55031 0.21422 A10 0.00175 0.00180 0.00268 0.03512 -0.02413 A11 -0.00795 -0.00338 0.00552 0.09777 0.19259 A12 -0.00056 0.00039 -0.00143 0.00514 0.03981 A13 0.00042 0.00118 -0.00032 -0.00937 -0.00861 A14 -0.00007 -0.00094 -0.00089 -0.00991 -0.00184 D1 0.00097 0.00024 -0.00309 0.01110 0.01535 D2 0.00246 -0.00058 0.00078 0.01374 -0.00795 D3 0.00981 0.00062 0.00347 -0.03580 0.00429 D4 -0.00854 -0.00097 -0.00270 0.02319 0.00526 D5 -0.00064 0.00571 0.00016 0.00090 0.00041 D6 0.00277 -0.00255 -0.10691 0.12018 0.06638 D7 -0.00945 -0.00196 0.11223 0.12778 -0.08193 D8 0.00815 0.00682 0.00131 -0.00729 -0.07060 D9 0.00080 -0.00078 -0.00383 -0.00063 0.03757 D10 -0.00618 -0.00279 0.01428 0.22541 0.09612 D11 0.00012 0.00083 0.00732 -0.00848 0.00060 D12 -0.00379 -0.00102 0.00172 0.00195 -0.02620 D13 0.00461 0.00281 -0.00245 0.00721 -0.01496 B11 B12 B13 B14 B15 B11 0.39300 B12 -0.00925 0.51562 B13 0.00095 0.00903 0.38710 B14 -0.00093 0.00000 0.00165 0.39083 B15 -0.00289 0.00339 0.00051 0.00901 0.37396 A1 -0.00463 0.02176 0.00066 -0.00147 0.00068 A2 -0.00099 0.00664 0.00034 -0.00243 0.00477 A3 0.01594 -0.08479 -0.00186 0.00608 0.01523 A4 0.00245 0.00278 -0.00196 0.00042 0.00102 A5 0.00040 0.00343 -0.00085 0.00004 0.00245 A6 0.00174 0.00014 -0.00092 -0.00057 0.00283 A7 0.02264 0.01316 0.02014 0.00525 0.00561 A8 0.03186 -0.16344 -0.03531 0.02557 0.02366 A9 0.05880 -0.08238 -0.01995 0.03905 0.01367 A10 -0.01499 0.00929 -0.00151 0.00026 -0.00103 A11 0.01232 0.02733 -0.02588 0.02060 -0.00531 A12 0.00374 -0.04105 0.00198 0.00113 -0.00393 A13 -0.00320 0.04515 -0.00089 0.00000 -0.01257 A14 0.00360 0.04465 0.00445 -0.01753 0.00068 D1 -0.00311 0.02353 0.00110 0.00143 0.00041 D2 -0.00292 0.03685 -0.00019 0.00045 -0.00332 D3 -0.00033 -0.00817 -0.00142 -0.00008 -0.00020 D4 0.00157 0.00297 -0.00053 0.00089 -0.00163 D5 0.00183 -0.00202 -0.00038 0.00034 -0.00026 D6 -0.07392 0.02406 -0.00966 0.00217 0.00885 D7 0.10089 -0.05558 0.00207 0.01313 0.00390 D8 -0.03814 0.08658 -0.00446 -0.00410 0.00022 D9 -0.00142 -0.00370 0.00344 0.00041 -0.00034 D10 0.02673 0.02858 -0.00308 0.01398 0.01737 D11 -0.00258 -0.00820 -0.00533 0.00012 -0.00039 D12 -0.00171 -0.00814 0.00055 0.00777 0.01788 D13 -0.00444 0.00921 -0.00075 -0.01423 -0.01102 A1 A2 A3 A4 A5 A1 0.26087 A2 0.11672 0.28575 A3 -0.07450 -0.02134 0.80521 A4 -0.00124 -0.00079 -0.03072 0.26860 A5 -0.00583 -0.00597 0.02793 0.09589 0.26732 A6 0.00472 0.02345 0.13794 -0.02090 0.00741 A7 0.01734 0.00998 -0.05160 0.00684 -0.00096 A8 -0.12936 -0.06626 0.82547 -0.00888 -0.00073 A9 -0.08617 -0.06607 0.51303 -0.01028 -0.01742 A10 -0.00333 -0.00358 0.00929 -0.00722 -0.00041 A11 -0.01870 0.00699 0.14936 -0.01072 -0.00848 A12 -0.00057 0.00097 0.00652 -0.00097 0.00054 A13 -0.00091 -0.00255 -0.01986 -0.00016 -0.00060 A14 0.00032 0.00107 0.00728 -0.00138 -0.00135 D1 -0.02967 -0.06054 -0.06789 -0.00041 0.00489 D2 0.03951 -0.03145 -0.14436 -0.00018 -0.00019 D3 0.00298 0.00240 -0.00988 -0.01066 -0.04793 D4 -0.00557 -0.00187 0.00315 0.04747 0.01656 D5 0.00451 -0.01087 -0.02869 -0.00503 0.00397 D6 -0.00194 -0.01642 -0.07157 0.00255 -0.00241 D7 -0.03597 -0.04994 0.28163 -0.02464 0.02071 D8 0.02531 -0.04865 -0.33291 0.01129 0.00790 D9 -0.00083 -0.00206 0.00482 -0.00242 -0.00124 D10 -0.03203 -0.05264 0.04861 -0.00567 -0.00393 D11 0.00050 0.00095 -0.00095 0.00124 0.00044 D12 -0.00634 -0.00008 0.01455 -0.00073 0.00091 D13 0.00905 -0.00285 -0.07767 0.00229 0.00036 A6 A7 A8 A9 A10 A6 0.29792 A7 -0.01092 11.88265 A8 0.00218 -12.01069 15.35571 A9 -0.01354 -0.27546 2.99092 3.26453 A10 -0.00138 -0.02806 0.06527 0.07518 0.19714 A11 -0.00373 0.04746 0.47589 0.79033 0.00825 A12 0.00057 -0.00648 0.01756 0.00420 -0.00586 A13 0.00075 0.02976 -0.09363 -0.09776 -0.00095 A14 -0.00077 -0.00085 -0.04546 -0.03887 -0.00233 D1 0.00009 -0.04217 -0.03519 0.02466 -0.00186 D2 0.00141 0.02503 -0.16755 -0.02058 -0.00182 D3 -0.00852 -0.01435 0.05153 -0.01679 -0.00880 D4 -0.00451 0.00225 -0.02633 0.03624 -0.00576 D5 -0.02687 0.00276 0.00453 0.00842 0.00046 D6 0.00031 -0.67891 0.86065 -0.00295 0.10455 D7 -0.00577 0.64967 0.47353 1.23607 -0.07100 D8 0.00474 0.23806 -0.48551 -0.26275 0.04495 D9 0.00044 -0.12024 0.18406 0.01022 -0.00249 D10 -0.00507 -0.09842 1.36030 1.35909 0.00508 D11 -0.00026 -0.02805 0.01941 -0.01391 -0.02658 D12 0.00165 0.00712 -0.00712 -0.08897 0.00018 D13 -0.00004 0.01490 -0.02174 -0.04243 0.00315 A11 A12 A13 A14 D1 A11 0.80723 A12 0.14531 0.29846 A13 -0.01458 0.00549 0.26275 A14 -0.01512 -0.02229 0.09016 0.26337 D1 0.01321 0.00094 -0.00319 -0.00048 0.16851 D2 -0.06786 -0.00308 0.00363 -0.00222 0.10224 D3 -0.00348 -0.00098 0.00172 0.00247 0.00246 D4 0.00799 -0.00002 -0.00225 -0.00193 0.00022 D5 -0.00017 0.00034 -0.00012 -0.00065 0.01722 D6 0.00545 -0.01585 0.01962 -0.01364 -0.00847 D7 0.05174 0.01772 -0.04112 -0.02812 0.01441 D8 -0.30676 -0.03169 0.03509 -0.04607 0.04449 D9 -0.00065 0.01756 0.00117 -0.00037 -0.00347 D10 0.19476 -0.02712 -0.01970 -0.05877 0.02826 D11 0.02810 0.02707 -0.00385 0.00435 -0.00063 D12 -0.07674 0.00610 -0.02314 -0.05147 0.00688 D13 -0.05692 0.00612 0.05716 0.01409 -0.01135 D2 D3 D4 D5 D6 D2 0.23071 D3 -0.00204 0.15250 D4 -0.00371 -0.03226 0.13698 D5 0.03647 -0.02011 -0.01548 0.09872 D6 0.01976 0.00406 -0.00597 0.00353 2.69740 D7 0.10885 -0.10095 -0.04573 -0.00281 -2.53995 D8 0.20604 -0.00418 0.00032 -0.00445 0.62647 D9 0.00078 -0.00079 -0.00403 -0.00140 0.38413 D10 0.05545 -0.00617 0.01297 0.00229 0.17334 D11 0.00088 0.00007 -0.00027 -0.00166 0.01530 D12 -0.00492 0.00179 0.00057 0.00007 0.00127 D13 0.02439 -0.00081 -0.00286 -0.00097 0.01830 D7 D8 D9 D10 D11 D7 3.54948 D8 -0.26349 1.06233 D9 -0.34900 -0.12057 0.27483 D10 0.60431 0.36274 0.03485 1.14069 D11 -0.01570 0.00425 0.00413 -0.06199 0.09913 D12 0.00766 0.03559 -0.00371 0.00945 -0.01595 D13 0.03400 0.16673 0.00439 0.15285 -0.01833 D12 D13 D12 0.14945 D13 -0.05161 0.18374 ANGLE THETA= 114.92308 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 84 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04997 -0.00007 0.00000 -0.00018 -0.00018 2.04979 B2 2.04522 0.00128 0.00000 0.00323 0.00323 2.04844 B3 2.84953 -0.00001 0.00000 -0.00004 -0.00004 2.84949 B4 2.48722 -0.00004 0.00000 0.00000 0.00000 2.48722 B5 2.02535 0.00085 0.00000 0.00202 0.00202 2.02737 B6 2.02968 -0.00025 0.00000 -0.00066 -0.00066 2.02902 B7 2.03406 -0.00012 0.00000 -0.00027 -0.00027 2.03379 B8 6.89905 -0.00054 0.00000 -0.00112 -0.00112 6.89793 B9 5.90154 0.00018 0.00000 -0.00004 -0.00004 5.90150 B10 2.48683 0.00018 0.00000 0.00045 0.00045 2.48728 B11 2.02545 0.00081 0.00000 0.00189 0.00189 2.02734 B12 2.84949 0.00003 0.00000 0.00002 0.00002 2.84951 B13 2.03452 -0.00031 0.00000 -0.00071 -0.00071 2.03381 B14 2.04973 0.00002 0.00000 0.00007 0.00007 2.04980 B15 2.04681 0.00062 0.00000 0.00156 0.00156 2.04837 A1 1.88162 0.00002 0.00000 0.00004 0.00004 1.88166 A2 1.92651 -0.00002 0.00000 -0.00020 -0.00020 1.92631 A3 2.16147 -0.00004 0.00000 0.00005 0.00005 2.16152 A4 2.12571 -0.00001 0.00000 -0.00015 -0.00015 2.12556 A5 2.12858 0.00000 0.00000 0.00000 0.00000 2.12858 A6 2.02853 -0.00002 0.00000 -0.00010 -0.00010 2.02842 A7 1.71636 -0.00078 0.00000 -0.00025 -0.00025 1.71610 A8 1.43906 0.00029 0.00000 0.00007 0.00007 1.43913 A9 1.43914 -0.00008 0.00000 0.00001 0.00001 1.43915 A10 1.34102 -0.00001 0.00000 0.00014 0.00014 1.34116 A11 2.16152 0.00005 0.00000 -0.00004 -0.00004 2.16147 A12 2.09124 -0.00005 0.00000 -0.00011 -0.00011 2.09113 A13 1.92528 -0.00001 0.00000 -0.00009 -0.00009 1.92518 A14 1.92642 0.00001 0.00000 -0.00005 -0.00005 1.92637 D1 2.10408 -0.00002 0.00000 -0.00030 -0.00030 2.10378 D2 0.55609 -0.00001 0.00000 0.00021 0.00021 0.55630 D3 -0.05497 -0.00002 0.00000 -0.00027 -0.00027 -0.05524 D4 3.07986 -0.00001 0.00000 -0.00002 -0.00002 3.07983 D5 3.07142 -0.00003 0.00000 -0.00021 -0.00021 3.07121 D6 1.13258 -0.00001 0.00000 -0.00014 -0.00014 1.13244 D7 1.15577 -0.00010 0.00000 -0.00014 -0.00014 1.15563 D8 -0.93883 0.00013 0.00000 0.00013 0.00013 -0.93870 D9 1.24680 -0.00004 0.00000 -0.00012 -0.00012 1.24667 D10 1.15582 -0.00009 0.00000 -0.00020 -0.00020 1.15562 D11 -1.91328 -0.00001 0.00000 0.00011 0.00011 -1.91317 D12 -3.64922 -0.00003 0.00000 -0.00020 -0.00020 -3.64942 D13 0.55594 0.00003 0.00000 0.00046 0.00046 0.55640 Item Value Threshold Pt 65 Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.003228 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in energy=-4.760848D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084702( 1) 3 3 H 1 1.083989( 2) 2 107.811( 16) 4 4 C 1 1.507887( 3) 3 110.370( 17) 2 120.538( 30) 0 5 5 C 4 1.316182( 4) 1 123.846( 18) 3 31.874( 31) 0 6 6 H 5 1.072840( 5) 4 121.786( 19) 1 -3.165( 32) 0 7 7 H 5 1.073709( 6) 4 121.959( 20) 1 176.462( 33) 0 8 8 H 4 1.076237( 7) 1 116.220( 21) 5 175.967( 34) 0 9 9 H 5 3.650226( 8) 4 98.325( 22) 1 64.884( 35) 0 10 10 C 5 3.122938( 9) 4 82.456( 23) 1 66.213( 36) 0 11 11 C 10 1.316210( 10) 5 82.457( 24) 4 -53.784( 37) 0 12 12 H 10 1.072821( 11) 5 76.843( 25) 4 71.429( 38) 0 13 13 C 11 1.507894( 12) 10 123.843( 26) 5 66.212( 39) 0 14 14 H 11 1.076248( 13) 10 119.813( 27) 5 -109.616( 40) 0 15 15 H 13 1.084707( 14) 11 110.305( 28) 10 -209.096( 41) 0 16 16 H 13 1.083949( 15) 11 110.373( 29) 10 31.879( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084702 3 1 0 1.032034 0.000000 -0.331571 4 6 0 -0.719398 1.217525 -0.523282 5 6 0 -0.442882 1.794439 -1.673519 6 1 0 0.360733 1.454261 -2.297592 7 1 0 -1.011348 2.627068 -2.042880 8 1 0 -1.543269 1.574623 0.070016 9 1 0 -1.414753 -0.942440 -3.884653 10 6 0 -1.523831 -0.903030 -2.817178 11 6 0 -0.620019 -1.409394 -2.005310 12 1 0 -2.408939 -0.422130 -2.448039 13 6 0 -0.691688 -1.310488 -0.502371 14 1 0 0.264196 -1.870680 -2.409892 15 1 0 -0.198806 -2.161750 -0.045196 16 1 0 -1.724413 -1.309281 -0.173095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084702 0.000000 3 H 1.083989 1.752405 0.000000 4 C 1.507887 2.141381 2.141643 0.000000 5 C 2.493355 3.320232 2.682576 1.316182 0.000000 6 H 2.742979 3.699312 2.535894 2.090670 1.072840 7 H 3.478170 4.207859 3.742389 2.093137 1.073709 8 H 2.205906 2.427077 3.045143 1.076237 2.073424 9 H 4.240312 5.252066 4.415807 4.055586 3.650226 10 C 3.327764 4.285112 3.677792 3.225806 3.122938 11 C 2.528257 3.452389 2.741728 3.017778 3.225834 12 H 3.460358 4.296678 4.061764 3.041004 3.062423 13 C 1.564668 2.171316 2.172042 2.528251 3.327771 14 H 3.062160 3.972585 2.899731 3.750169 3.804642 15 H 2.171343 2.447316 2.504025 3.452402 4.285142 16 H 2.172045 2.503971 3.055705 2.741794 3.677862 6 7 8 9 10 6 H 0.000000 7 H 1.822899 0.000000 8 H 3.040605 2.419692 0.000000 9 H 3.378652 4.036862 4.689513 0.000000 10 C 3.062413 3.650174 3.804607 1.073757 0.000000 11 C 3.041023 4.055561 3.750163 2.093221 1.316210 12 H 3.348815 3.378613 3.328214 1.822906 1.072821 13 C 3.460382 4.240247 3.062137 3.478233 2.493354 14 H 3.328237 4.689504 4.613783 2.419797 2.073468 15 H 4.296732 5.252023 3.972574 4.207930 3.320234 16 H 4.061833 4.415813 2.899796 3.742475 2.682619 11 12 13 14 15 11 C 0.000000 12 H 2.090677 0.000000 13 C 1.507894 2.742946 0.000000 14 H 1.076248 3.040625 2.205938 0.000000 15 H 2.141380 3.699273 1.084707 2.427114 0.000000 16 H 2.141663 2.535938 1.083949 3.045159 1.752296 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8111 H2-C1-C4=110.3058 H3-C1-C4=110.3695 C1-C4-C5=123.8461 C4-C5-H6=121.7857 C4-C5-H7=121.9588 H6-C5-H7=116.2545 C1-C4-H8=116.2201 C5-C4-H8=119.812 C4-C5-H9= 98.3254 H6-C5-H9= 67.0035 H7-C5-H9=103.4201 C4-C5-C10= 82.4561 H6-C5-C10= 76.842 H7-C5-C10=111.1361 H9-C5-C10= 15.9244 C5-C10-C11= 82.4571 C5-C10-H12= 76.8427 C11-C10-H12=121.7856 C10-C11-C13=123.8434 C10-C11-H14=119.813 C13-C11-H14=116.2217 C11-C13-H15=110.3049 C11-C13-H16=110.3731 H15-C13-H16=107.8038 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750392 1.187555 0.221235 2 1 0 1.216791 2.102018 -0.129204 3 1 0 0.795738 1.186171 1.304275 4 6 0 1.471045 -0.014155 -0.335790 5 6 0 1.536973 -1.177853 0.275599 6 1 0 1.114144 -1.329068 1.249937 7 1 0 2.010933 -2.029981 -0.173949 8 1 0 1.891916 0.097780 -1.319977 9 1 0 -2.010915 -2.030082 0.173892 10 6 0 -1.536935 -1.177883 -0.275611 11 6 0 -1.471052 -0.014169 0.335812 12 1 0 -1.114121 -1.329051 -1.249942 13 6 0 -0.750409 1.187542 -0.221240 14 1 0 -1.891924 0.097750 1.320012 15 1 0 -1.216849 2.102004 0.129164 16 1 0 -0.795800 1.186244 -1.304238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7384366 3.1554511 2.1500104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3156185113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686042155 A.U. after 12 cycles Convg = 0.9490D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000689966 0.000069526 -0.001431942 2 1 0.000252155 -0.000026611 -0.000114823 3 1 -0.000032180 -0.000049496 -0.000284723 4 6 0.000552773 0.001040098 0.000937109 5 6 0.001067088 0.004368632 0.002794121 6 1 0.000067350 0.000524439 0.000193905 7 1 0.000089447 0.000502080 0.000413738 8 1 0.000026987 -0.000042503 0.000153181 9 1 -0.000012224 -0.000630684 -0.000143371 10 6 -0.000703890 -0.004961961 -0.001785875 11 6 -0.000334582 -0.001447059 -0.000192250 12 1 -0.000111546 -0.000458593 -0.000292584 13 6 -0.001229431 0.000892899 -0.000348394 14 1 0.000049078 -0.000099513 0.000114255 15 1 -0.000250866 0.000047996 0.000084662 16 1 -0.000120125 0.000270751 -0.000097010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004961961 RMS 0.001187300 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000115( 1) 3 H 1 0.000056( 2) 2 -0.000517( 16) 4 C 1 -0.000196( 3) 3 -0.000482( 17) 2 0.000052( 30) 0 5 C 4 -0.001395( 4) 1 -0.006660( 18) 3 -0.000904( 31) 0 6 H 5 -0.000229( 5) 4 0.000465( 19) 1 -0.000794( 32) 0 7 H 5 0.000200( 6) 4 -0.000546( 20) 1 0.000972( 33) 0 8 H 4 0.000050( 7) 1 -0.000277( 21) 5 0.000128( 34) 0 9 H 5 0.000563( 8) 4 -0.001640( 22) 1 -0.001448( 35) 0 10 C 5 0.006828( 9) 4 0.000252( 23) 1 0.000043( 36) 0 11 C 10 -0.001437( 10) 5 -0.000010( 24) 4 0.008764( 37) 0 12 H 10 -0.000214( 11) 5 0.001027( 25) 4 0.000153( 38) 0 13 C 11 -0.000204( 12) 10 -0.006372( 26) 5 -0.001128( 39) 0 14 H 11 0.000040( 13) 10 0.000287( 27) 5 -0.000109( 40) 0 15 H 13 -0.000116( 14) 11 0.000305( 28) 10 -0.000369( 41) 0 16 H 13 0.000085( 15) 11 -0.000225( 29) 10 -0.000536( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008763969 RMS 0.002311155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 65 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38348 B2 0.00814 0.37062 B3 0.00637 0.01223 0.50815 B4 0.00242 -0.00037 0.05927 0.72095 B5 0.00173 0.00077 0.00193 0.01679 0.39839 B6 -0.00005 -0.00298 -0.00059 0.00771 0.00459 B7 0.00057 -0.00134 0.00751 0.00521 0.00091 B8 -0.00096 -0.00214 0.00410 0.01757 -0.00254 B9 0.00374 0.00302 -0.03270 -0.01750 -0.01131 B10 0.00334 0.00896 -0.01288 0.02730 -0.00425 B11 -0.00088 0.00133 -0.00287 0.00480 -0.00065 B12 -0.00196 0.00595 -0.03920 -0.01538 -0.00180 B13 -0.00005 0.00000 0.00130 0.00259 0.00021 B14 0.00389 -0.00040 -0.00612 -0.00081 -0.00042 B15 -0.00861 -0.00480 0.00814 0.00005 -0.00050 A1 0.00406 0.02304 -0.02218 -0.02408 -0.00153 A2 -0.01325 0.01017 0.01566 -0.00452 0.00492 A3 0.01858 -0.02211 0.07534 0.15757 -0.00639 A4 -0.00118 0.00153 -0.00131 0.01392 0.00179 A5 0.00183 -0.00005 0.01041 0.01119 -0.02184 A6 -0.00091 0.00402 0.04185 -0.04110 -0.00621 A7 0.01025 0.00051 0.01946 0.11816 -0.02155 A8 0.01287 -0.02545 -0.08448 0.05343 0.02181 A9 0.00999 -0.00410 -0.12092 -0.00383 -0.02028 A10 0.00183 0.00428 0.00725 0.00236 0.00146 A11 0.00253 -0.00960 -0.07643 -0.01944 0.00569 A12 0.00102 -0.00187 -0.00102 -0.00010 0.00088 A13 0.00311 0.00076 0.01529 -0.00096 0.00099 A14 -0.00222 0.00156 0.00294 0.00365 -0.00035 D1 0.00759 0.00245 0.01087 -0.04778 -0.00270 D2 -0.00722 0.01282 -0.00034 -0.04424 -0.00469 D3 -0.00031 0.00076 -0.01030 0.00480 0.00967 D4 -0.00015 -0.00004 0.00545 0.00033 -0.00386 D5 -0.00055 -0.00078 -0.00376 0.01156 0.00181 D6 0.00103 0.00425 -0.00233 -0.00046 -0.00278 D7 0.00431 0.00631 0.03460 0.03690 -0.01806 D8 -0.00222 0.02425 0.06482 -0.10619 -0.01030 D9 -0.00118 0.00154 -0.00380 0.00853 0.00122 D10 0.01123 0.00522 -0.03157 -0.07415 -0.01315 D11 0.00121 -0.00046 0.00221 -0.00228 -0.00071 D12 0.00334 0.00201 0.02616 0.01290 0.00176 D13 0.00182 0.00243 0.00770 -0.02047 -0.00257 B6 B7 B8 B9 B10 B6 0.39410 B7 0.00122 0.38810 B8 0.00123 -0.00201 0.16116 B9 -0.00430 -0.00015 -0.08881 0.25052 B10 0.01736 0.00691 -0.01254 0.04946 0.64544 B11 -0.00007 0.00005 0.00317 0.00340 0.00265 B12 0.00160 0.00171 -0.00223 -0.02893 0.05180 B13 0.00059 -0.00087 -0.00363 0.00305 0.00898 B14 0.00033 0.00042 -0.00071 0.00638 0.00191 B15 -0.00107 0.00006 0.00301 -0.00392 0.00745 A1 0.00013 0.00254 -0.00412 -0.00783 -0.00312 A2 -0.00266 0.00765 0.00057 -0.01156 -0.00485 A3 0.00554 -0.02414 0.01721 0.07848 -0.01765 A4 -0.02111 0.00419 -0.00200 0.00097 -0.01867 A5 0.00070 -0.00288 -0.00214 0.00703 -0.02040 A6 0.00037 0.00091 0.00057 -0.00522 -0.00382 A7 -0.00226 0.01121 1.14318 -0.53918 -0.12005 A8 -0.00892 -0.01649 -1.09630 1.04045 0.20861 A9 -0.00245 -0.00858 0.03997 0.53499 0.20638 A10 0.00098 0.00147 0.00096 0.03595 -0.02319 A11 -0.00288 -0.00109 0.01778 0.09014 0.18769 A12 -0.00046 0.00042 -0.00137 0.00545 0.03941 A13 -0.00002 0.00095 -0.00168 -0.00801 -0.00864 A14 0.00023 -0.00079 0.00001 -0.01080 -0.00184 D1 0.00129 0.00036 -0.00255 0.01114 0.01472 D2 0.00077 -0.00133 -0.00317 0.01591 -0.00606 D3 0.01001 0.00071 0.00395 -0.03609 0.00409 D4 -0.00887 -0.00112 -0.00345 0.02358 0.00565 D5 -0.00060 0.00572 0.00018 0.00101 0.00028 D6 0.00096 -0.00313 -0.10868 0.11654 0.07224 D7 -0.00446 0.00006 0.12185 0.12626 -0.09062 D8 0.00299 0.00447 -0.01146 0.00117 -0.06607 D9 0.00072 -0.00081 -0.00396 -0.00070 0.03778 D10 -0.00350 -0.00155 0.02108 0.22060 0.09403 D11 -0.00011 0.00073 0.00683 -0.00827 0.00090 D12 -0.00246 -0.00044 0.00467 0.00062 -0.02791 D13 0.00241 0.00185 -0.00743 0.00970 -0.01231 B11 B12 B13 B14 B15 B11 0.39844 B12 -0.00285 0.51593 B13 0.00040 0.00663 0.38673 B14 -0.00132 0.00021 0.00185 0.39080 B15 0.00020 0.00827 0.00050 0.00867 0.37549 A1 -0.00081 0.02243 -0.00065 -0.00139 0.00350 A2 -0.00270 0.00670 0.00102 -0.00250 0.00344 A3 -0.00243 -0.08563 0.00504 0.00548 0.00120 A4 0.00047 0.00268 -0.00122 0.00035 -0.00049 A5 -0.00135 0.00298 -0.00028 0.00002 0.00118 A6 -0.00005 0.00006 -0.00025 -0.00063 0.00147 A7 -0.00707 -0.03248 0.02054 0.00839 -0.00937 A8 0.02439 -0.11895 -0.02161 0.02115 0.01017 A9 0.02949 -0.08271 -0.00869 0.03799 -0.00887 A10 -0.01270 0.00947 -0.00235 0.00033 0.00071 A11 -0.00363 0.02685 -0.01983 0.02005 -0.01753 A12 0.00357 -0.04122 0.00200 0.00114 -0.00403 A13 -0.00157 0.04495 -0.00158 0.00008 -0.01128 A14 0.00252 0.04477 0.00490 -0.01759 -0.00018 D1 -0.00392 0.02332 0.00136 0.00142 -0.00018 D2 0.00229 0.03714 -0.00213 0.00061 0.00064 D3 -0.00096 -0.00820 -0.00118 -0.00010 -0.00069 D4 0.00258 0.00304 -0.00090 0.00092 -0.00087 D5 0.00178 -0.00208 -0.00037 0.00034 -0.00029 D6 -0.07040 0.02646 -0.01044 0.00208 0.01115 D7 0.08725 -0.05816 0.00672 0.01287 -0.00617 D8 -0.02167 0.08683 -0.01077 -0.00351 0.01288 D9 -0.00122 -0.00362 0.00338 0.00041 -0.00020 D10 0.01803 0.02859 0.00029 0.01366 0.01066 D11 -0.00192 -0.00814 -0.00558 0.00014 0.00011 D12 -0.00567 -0.00850 0.00199 0.00765 0.01490 D13 0.00220 0.00971 -0.00320 -0.01403 -0.00599 A1 A2 A3 A4 A5 A1 0.26153 A2 0.11661 0.28569 A3 -0.07640 -0.02154 0.80746 A4 -0.00145 -0.00081 -0.03046 0.26863 A5 -0.00621 -0.00588 0.02921 0.09603 0.26752 A6 0.00454 0.02343 0.13816 -0.02087 0.00754 A7 -0.00913 0.02239 0.07940 0.02093 0.01094 A8 -0.10644 -0.07922 0.69744 -0.02262 -0.01016 A9 -0.08866 -0.06667 0.51372 -0.01017 -0.01559 A10 -0.00306 -0.00358 0.00878 -0.00728 -0.00058 A11 -0.02022 0.00675 0.15062 -0.01057 -0.00742 A12 -0.00067 0.00102 0.00701 -0.00092 0.00059 A13 -0.00089 -0.00246 -0.01926 -0.00010 -0.00065 A14 0.00031 0.00100 0.00690 -0.00142 -0.00132 D1 -0.02984 -0.06050 -0.06730 -0.00035 0.00498 D2 0.04008 -0.03141 -0.14516 -0.00027 -0.00057 D3 0.00292 0.00240 -0.00983 -0.01065 -0.04789 D4 -0.00545 -0.00186 0.00296 0.04745 0.01648 D5 0.00448 -0.01085 -0.02852 -0.00501 0.00398 D6 -0.00039 -0.01703 -0.07845 0.00180 -0.00315 D7 -0.03841 -0.04953 0.28892 -0.02385 0.02210 D8 0.02675 -0.04833 -0.33348 0.01121 0.00686 D9 -0.00078 -0.00208 0.00460 -0.00244 -0.00127 D10 -0.03271 -0.05285 0.04848 -0.00567 -0.00342 D11 0.00059 0.00094 -0.00113 0.00122 0.00039 D12 -0.00684 -0.00007 0.01555 -0.00062 0.00123 D13 0.00984 -0.00284 -0.07904 0.00214 -0.00015 A6 A7 A8 A9 A10 A6 0.29794 A7 0.00184 12.02884 A8 -0.01031 -11.89102 14.97295 A9 -0.01348 -0.06497 2.77921 3.26085 A10 -0.00143 -0.04430 0.08070 0.07473 0.19723 A11 -0.00361 0.16154 0.36296 0.78978 0.00789 A12 0.00062 -0.00551 0.01758 0.00498 -0.00592 A13 0.00080 0.01770 -0.08020 -0.09651 -0.00101 A14 -0.00080 0.00713 -0.05431 -0.03968 -0.00230 D1 0.00015 -0.03667 -0.03954 0.02550 -0.00194 D2 0.00133 -0.01202 -0.13168 -0.02104 -0.00165 D3 -0.00852 -0.00984 0.04707 -0.01680 -0.00881 D4 -0.00453 -0.00488 -0.01950 0.03610 -0.00572 D5 -0.02685 0.00305 0.00458 0.00869 0.00044 D6 -0.00036 -0.70070 0.86865 -0.01369 0.10543 D7 -0.00507 0.74406 0.39286 1.24581 -0.07206 D8 0.00469 0.11993 -0.36707 -0.26099 0.04523 D9 0.00042 -0.12158 0.18495 0.00988 -0.00246 D10 -0.00508 -0.03579 1.29663 1.35746 0.00499 D11 -0.00028 -0.03277 0.02382 -0.01410 -0.02655 D12 0.00175 0.03505 -0.03335 -0.08798 0.00001 D13 -0.00017 -0.03213 0.02307 -0.04359 0.00340 A11 A12 A13 A14 D1 A11 0.80771 A12 0.14574 0.29846 A13 -0.01399 0.00545 0.26262 A14 -0.01549 -0.02227 0.09025 0.26332 D1 0.01370 0.00096 -0.00322 -0.00046 0.16855 D2 -0.06837 -0.00322 0.00348 -0.00213 0.10206 D3 -0.00345 -0.00097 0.00174 0.00245 0.00248 D4 0.00787 -0.00005 -0.00228 -0.00192 0.00019 D5 -0.00002 0.00034 -0.00014 -0.00064 0.01723 D6 -0.00047 -0.01595 0.02017 -0.01400 -0.00881 D7 0.05761 0.01809 -0.04125 -0.02802 0.01505 D8 -0.30662 -0.03213 0.03441 -0.04563 0.04401 D9 -0.00084 0.01756 0.00118 -0.00038 -0.00349 D10 0.19430 -0.02689 -0.01929 -0.05904 0.02850 D11 0.02797 0.02706 -0.00386 0.00435 -0.00065 D12 -0.07602 0.00621 -0.02306 -0.05151 0.00703 D13 -0.05787 0.00594 0.05700 0.01419 -0.01158 D2 D3 D4 D5 D6 D2 0.23099 D3 -0.00206 0.15250 D4 -0.00365 -0.03227 0.13699 D5 0.03643 -0.02011 -0.01549 0.09872 D6 0.02172 0.00383 -0.00559 0.00349 2.69926 D7 0.10668 -0.10072 -0.04617 -0.00268 -2.54553 D8 0.20635 -0.00418 0.00041 -0.00461 0.63252 D9 0.00084 -0.00079 -0.00402 -0.00141 0.38422 D10 0.05541 -0.00618 0.01294 0.00237 0.17018 D11 0.00094 0.00006 -0.00026 -0.00166 0.01556 D12 -0.00523 0.00182 0.00051 0.00010 -0.00025 D13 0.02483 -0.00085 -0.00276 -0.00103 0.02083 D7 D8 D9 D10 D11 D7 3.55854 D8 -0.26908 1.06151 D9 -0.34921 -0.12038 0.27483 D10 0.60699 0.36357 0.03476 1.14004 D11 -0.01603 0.00436 0.00414 -0.06203 0.09914 D12 0.00956 0.03499 -0.00376 0.00967 -0.01601 D13 0.03101 0.16745 0.00448 0.15262 -0.01824 D12 D13 D12 0.14977 D13 -0.05208 0.18443 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.17889 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 84 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04979 0.00001 0.00002 0.00000 0.00002 2.04981 B2 2.04844 -0.00013 -0.00034 0.00005 -0.00028 2.04816 B3 2.84949 0.00000 0.00000 -0.00002 -0.00002 2.84948 B4 2.48722 -0.00001 0.00000 -0.00001 -0.00001 2.48722 B5 2.02737 -0.00009 -0.00021 0.00000 -0.00021 2.02717 B6 2.02902 0.00006 0.00007 0.00006 0.00013 2.02915 B7 2.03379 0.00002 0.00003 0.00001 0.00004 2.03383 B8 6.89793 0.00003 0.00011 -0.00020 -0.00009 6.89783 B9 5.90150 0.00003 -0.00001 0.00013 0.00012 5.90162 B10 2.48728 -0.00009 -0.00005 -0.00019 -0.00023 2.48704 B11 2.02734 -0.00008 -0.00020 0.00002 -0.00017 2.02716 B12 2.84951 -0.00001 0.00000 -0.00004 -0.00004 2.84947 B13 2.03381 0.00002 0.00007 -0.00004 0.00004 2.03385 B14 2.04980 0.00000 -0.00001 -0.00001 -0.00001 2.04979 B15 2.04837 -0.00005 -0.00016 0.00005 -0.00011 2.04825 A1 1.88166 -0.00002 0.00000 -0.00005 -0.00006 1.88160 A2 1.92631 0.00002 0.00002 0.00009 0.00011 1.92643 A3 2.16152 0.00002 -0.00001 0.00004 0.00003 2.16156 A4 2.12556 0.00002 0.00002 0.00004 0.00006 2.12562 A5 2.12858 0.00001 0.00000 0.00003 0.00003 2.12861 A6 2.02842 0.00001 0.00001 0.00002 0.00003 2.02845 A7 1.71610 0.00007 0.00003 -0.00002 0.00001 1.71611 A8 1.43913 -0.00001 -0.00001 -0.00003 -0.00004 1.43909 A9 1.43915 0.00002 0.00000 -0.00004 -0.00004 1.43911 A10 1.34116 -0.00002 -0.00001 -0.00012 -0.00013 1.34102 A11 2.16147 0.00003 0.00000 0.00010 0.00010 2.16158 A12 2.09113 0.00001 0.00001 0.00000 0.00001 2.09114 A13 1.92518 0.00001 0.00001 0.00004 0.00005 1.92524 A14 1.92637 0.00001 0.00000 0.00006 0.00006 1.92644 D1 2.10378 0.00003 0.00003 0.00016 0.00019 2.10397 D2 0.55630 -0.00004 -0.00002 -0.00018 -0.00020 0.55610 D3 -0.05524 0.00002 0.00003 0.00013 0.00015 -0.05508 D4 3.07983 -0.00001 0.00000 -0.00006 -0.00006 3.07977 D5 3.07121 0.00001 0.00002 0.00007 0.00009 3.07129 D6 1.13244 0.00000 0.00001 0.00005 0.00006 1.13250 D7 1.15563 0.00002 0.00001 0.00004 0.00006 1.15569 D8 -0.93870 -0.00001 -0.00001 0.00000 -0.00001 -0.93871 D9 1.24667 0.00001 0.00001 0.00001 0.00003 1.24670 D10 1.15562 0.00002 0.00002 0.00008 0.00010 1.15573 D11 -1.91317 0.00000 -0.00001 -0.00005 -0.00006 -1.91323 D12 -3.64942 0.00003 0.00002 0.00006 0.00009 -3.64933 D13 0.55640 -0.00007 -0.00005 -0.00031 -0.00036 0.55604 Item Value Threshold Pt 65 Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in energy=-8.301132D-08 Optimization completed. -- Optimized point # 65 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0847 -DE/DX = -0.0001 ! ! B2 1.0838 -DE/DX = 0.0001 ! ! B3 1.5079 -DE/DX = -0.0002 ! ! B4 1.3162 -DE/DX = -0.0014 ! ! B5 1.0727 -DE/DX = -0.0002 ! ! B6 1.0738 -DE/DX = 0.0002 ! ! B7 1.0763 -DE/DX = 0.0 ! ! B8 3.6502 -DE/DX = 0.0006 ! ! B9 3.123 -DE/DX = 0.0068 ! ! B10 1.3161 -DE/DX = -0.0014 ! ! B11 1.0727 -DE/DX = -0.0002 ! ! B12 1.5079 -DE/DX = -0.0002 ! ! B13 1.0763 -DE/DX = 0.0 ! ! B14 1.0847 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0001 ! ! A1 107.8078 -DE/DX = -0.0005 ! ! A2 110.3761 -DE/DX = -0.0005 ! ! A3 123.848 -DE/DX = -0.0067 ! ! A4 121.7891 -DE/DX = 0.0005 ! ! A5 121.9605 -DE/DX = -0.0005 ! ! A6 116.2217 -DE/DX = -0.0003 ! ! A7 98.3257 -DE/DX = -0.0016 ! ! A8 82.4541 -DE/DX = 0.0003 ! ! A9 82.455 -DE/DX = 0.0 ! ! A10 76.8351 -DE/DX = 0.001 ! ! A11 123.8493 -DE/DX = -0.0064 ! ! A12 119.8134 -DE/DX = 0.0003 ! ! A13 110.3079 -DE/DX = 0.0003 ! ! A14 110.3766 -DE/DX = -0.0002 ! ! D1 120.5486 -DE/DX = 0.0001 ! ! D2 31.862 -DE/DX = -0.0009 ! ! D3 -3.1561 -DE/DX = -0.0008 ! ! D4 176.4581 -DE/DX = 0.001 ! ! D5 175.9721 -DE/DX = 0.0001 ! ! D6 64.8874 -DE/DX = -0.0014 ! ! D7 66.2162 -DE/DX = 0.0 ! ! D8 -53.7844 -DE/DX = 0.0088 ! ! D9 71.4307 -DE/DX = 0.0002 ! ! D10 66.2183 -DE/DX = -0.0011 ! ! D11 -109.6202 -DE/DX = -0.0001 ! ! D12 -209.0914 -DE/DX = -0.0004 ! ! D13 31.859 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.06489 NET REACTION COORDINATE UP TO THIS POINT = 6.49362 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084825( 1) 3 3 H 1 1.083002( 2) 2 107.794( 16) 4 4 C 1 1.507915( 3) 3 110.391( 17) 2 120.525( 30) 0 5 5 C 4 1.316085( 4) 1 123.880( 18) 3 31.497( 31) 0 6 6 H 5 1.071788( 5) 4 121.798( 19) 1 -3.050( 32) 0 7 7 H 5 1.074687( 6) 4 121.958( 20) 1 176.548( 33) 0 8 8 H 4 1.076524( 7) 1 116.196( 21) 5 176.072( 34) 0 9 9 H 5 3.669601( 8) 4 97.973( 22) 1 64.840( 35) 0 10 10 C 5 3.139927( 9) 4 82.212( 23) 1 66.206( 36) 0 11 11 C 10 1.315774( 10) 5 82.211( 24) 4 -53.690( 37) 0 12 12 H 10 1.072160( 11) 5 76.875( 25) 4 71.604( 38) 0 13 13 C 11 1.507918( 12) 10 123.893( 26) 5 66.211( 39) 0 14 14 H 11 1.076381( 13) 10 119.817( 27) 5 -109.735( 40) 0 15 15 H 13 1.084735( 14) 11 110.287( 28) 10 -209.454( 41) 0 16 16 H 13 1.083747( 15) 11 110.375( 29) 10 31.469( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084825 3 1 0 1.031190 0.000000 -0.330967 4 6 0 -0.719661 1.217525 -0.522997 5 6 0 -0.438981 1.799585 -1.669516 6 1 0 0.366757 1.463415 -2.291212 7 1 0 -1.007590 2.633664 -2.038226 8 1 0 -1.546692 1.571291 0.068420 9 1 0 -1.400119 -0.959485 -3.889814 10 6 0 -1.514255 -0.915716 -2.822803 11 6 0 -0.612200 -1.414160 -2.004810 12 1 0 -2.402188 -0.436628 -2.460064 13 6 0 -0.690892 -1.310849 -0.502495 14 1 0 0.275725 -1.873967 -2.403261 15 1 0 -0.200896 -2.161396 -0.040842 16 1 0 -1.724975 -1.306795 -0.178208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084825 0.000000 3 H 1.083002 1.751519 0.000000 4 C 1.507915 2.141348 2.141197 0.000000 5 C 2.493690 3.319277 2.681720 1.316085 0.000000 6 H 2.743310 3.697799 2.534880 2.089821 1.071788 7 H 3.479337 4.207716 3.742665 2.093865 1.074687 8 H 2.205877 2.427816 3.045315 1.076524 2.073539 9 H 4.244007 5.256232 4.415571 4.066675 3.669601 10 C 3.331624 4.289645 3.677917 3.235923 3.139927 11 C 2.528617 3.452605 2.739038 3.022100 3.235828 12 H 3.465987 4.304345 4.063469 3.052761 3.078928 13 C 1.564659 2.171461 2.171017 2.528622 3.331696 14 H 3.059974 3.969196 2.894284 3.752800 3.813681 15 H 2.171097 2.445224 2.504764 3.452348 4.289363 16 H 2.171407 2.505694 3.054095 2.738928 3.677958 6 7 8 9 10 6 H 0.000000 7 H 1.822721 0.000000 8 H 3.039867 2.420171 0.000000 9 H 3.398209 4.061179 4.700418 0.000000 10 C 3.079133 3.670200 3.813846 1.073990 0.000000 11 C 3.053002 4.067226 3.752930 2.093032 1.315774 12 H 3.362399 3.398462 3.340187 1.822554 1.072160 13 C 3.466219 4.244756 3.060241 3.478561 2.493569 14 H 3.340503 4.700945 4.615216 2.419622 2.073232 15 H 4.304144 5.256701 3.969391 4.206817 3.319026 16 H 4.063766 4.416053 2.894130 3.741948 2.681646 11 12 13 14 15 11 C 0.000000 12 H 2.089708 0.000000 13 C 1.507918 2.743150 0.000000 14 H 1.076381 3.039801 2.205529 0.000000 15 H 2.141192 3.697722 1.084735 2.427098 0.000000 16 H 2.141558 2.534300 1.083747 3.045546 1.752721 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7944 H2-C1-C4=110.2938 H3-C1-C4=110.3913 C1-C4-C5=123.8803 C4-C5-H6=121.7984 C4-C5-H7=121.9576 H6-C5-H7=116.2429 C1-C4-H8=116.1957 C5-C4-H8=119.8083 C4-C5-H9= 97.9732 H6-C5-H9= 67.0525 H7-C5-H9=103.7316 C4-C5-C10= 82.2115 H6-C5-C10= 76.8887 H7-C5-C10=111.3432 H9-C5-C10= 15.8204 C5-C10-C11= 82.2111 C5-C10-H12= 76.8753 C11-C10-H12=121.7837 C10-C11-C13=123.8928 C10-C11-H14=119.817 C13-C11-H14=116.1752 C11-C13-H15=110.2865 C11-C13-H16=110.3752 H15-C13-H16=107.8547 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749951 1.185926 -0.222407 2 1 0 -1.216184 2.101905 0.124659 3 1 0 -0.793152 1.181983 -1.304539 4 6 0 -1.473081 -0.013381 0.336658 5 6 0 -1.545842 -1.176775 -0.274325 6 1 0 -1.126092 -1.330312 -1.248474 7 1 0 -2.023155 -2.027374 0.176903 8 1 0 -1.891558 0.100730 1.321929 9 1 0 2.022587 -2.026948 -0.176867 10 6 0 1.545806 -1.176832 0.274175 11 6 0 1.473078 -0.013662 -0.336570 12 1 0 1.125672 -1.330281 1.248582 13 6 0 0.750155 1.185824 0.222387 14 1 0 1.891501 0.100677 -1.321681 15 1 0 1.216232 2.101544 -0.125291 16 1 0 0.793160 1.181471 1.305271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7465238 3.1371067 2.1433771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1872623144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686304312 A.U. after 12 cycles Convg = 0.8556D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126464 -0.000088606 -0.001222666 2 1 0.000187972 -0.000022061 -0.000175831 3 1 0.000642415 0.000032406 -0.000506425 4 6 0.000355138 0.001035990 0.001125713 5 6 0.000031347 0.005012520 0.002770173 6 1 0.000701815 0.000239357 -0.000278461 7 1 0.000442308 -0.000081396 0.000680776 8 1 0.000175389 -0.000118942 0.000036199 9 1 -0.000024244 -0.000618812 0.000039640 10 6 -0.000550873 -0.004706014 -0.002369178 11 6 0.000176668 -0.001689042 0.000140661 12 1 -0.000575345 -0.000221582 -0.000107474 13 6 -0.001095950 0.001115384 -0.000287889 14 1 -0.000014006 -0.000047120 0.000121308 15 1 -0.000325630 0.000025723 0.000080524 16 1 -0.000253467 0.000132196 -0.000047069 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012520 RMS 0.001236155 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000176( 1) 3 H 1 0.000766( 2) 2 -0.000385( 16) 4 C 1 -0.000141( 3) 3 -0.000562( 17) 2 0.000043( 30) 0 5 C 4 -0.001335( 4) 1 -0.006938( 18) 3 -0.000730( 31) 0 6 H 5 0.000614( 5) 4 0.000416( 19) 1 -0.000785( 32) 0 7 H 5 -0.000531( 6) 4 -0.000608( 20) 1 0.000935( 33) 0 8 H 4 -0.000154( 7) 1 -0.000282( 21) 5 0.000105( 34) 0 9 H 5 0.000448( 8) 4 -0.002629( 22) 1 -0.001390( 35) 0 10 C 5 0.006472( 9) 4 0.000630( 23) 1 0.000077( 36) 0 11 C 10 -0.000857( 10) 5 -0.000455( 24) 4 0.009083( 37) 0 12 H 10 0.000341( 11) 5 0.001052( 25) 4 0.000150( 38) 0 13 C 11 -0.000079( 12) 10 -0.006606( 26) 5 -0.001011( 39) 0 14 H 11 -0.000036( 13) 10 0.000238( 27) 5 -0.000080( 40) 0 15 H 13 -0.000133( 14) 11 0.000317( 28) 10 -0.000514( 41) 0 16 H 13 0.000228( 15) 11 -0.000227( 29) 10 -0.000268( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009082790 RMS 0.002368770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 66 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38348 B2 0.00814 0.37062 B3 0.00637 0.01223 0.50815 B4 0.00242 -0.00037 0.05927 0.72095 B5 0.00173 0.00077 0.00193 0.01679 0.39839 B6 -0.00005 -0.00298 -0.00059 0.00771 0.00459 B7 0.00057 -0.00134 0.00751 0.00521 0.00091 B8 -0.00096 -0.00214 0.00410 0.01757 -0.00254 B9 0.00374 0.00302 -0.03270 -0.01750 -0.01131 B10 0.00334 0.00896 -0.01288 0.02730 -0.00425 B11 -0.00088 0.00133 -0.00287 0.00480 -0.00065 B12 -0.00196 0.00595 -0.03920 -0.01538 -0.00180 B13 -0.00005 0.00000 0.00130 0.00259 0.00021 B14 0.00389 -0.00040 -0.00612 -0.00081 -0.00042 B15 -0.00861 -0.00480 0.00814 0.00005 -0.00050 A1 0.00406 0.02304 -0.02218 -0.02408 -0.00153 A2 -0.01325 0.01017 0.01566 -0.00452 0.00492 A3 0.01858 -0.02211 0.07534 0.15757 -0.00639 A4 -0.00118 0.00153 -0.00131 0.01392 0.00179 A5 0.00183 -0.00005 0.01041 0.01119 -0.02184 A6 -0.00091 0.00402 0.04185 -0.04110 -0.00621 A7 0.01025 0.00051 0.01946 0.11816 -0.02155 A8 0.01287 -0.02545 -0.08448 0.05343 0.02181 A9 0.00999 -0.00410 -0.12092 -0.00383 -0.02028 A10 0.00183 0.00428 0.00725 0.00236 0.00146 A11 0.00253 -0.00960 -0.07643 -0.01944 0.00569 A12 0.00102 -0.00187 -0.00102 -0.00010 0.00088 A13 0.00311 0.00076 0.01529 -0.00096 0.00099 A14 -0.00222 0.00156 0.00294 0.00365 -0.00035 D1 0.00759 0.00245 0.01087 -0.04778 -0.00270 D2 -0.00722 0.01282 -0.00034 -0.04424 -0.00469 D3 -0.00031 0.00076 -0.01030 0.00480 0.00967 D4 -0.00015 -0.00004 0.00545 0.00033 -0.00386 D5 -0.00055 -0.00078 -0.00376 0.01156 0.00181 D6 0.00103 0.00425 -0.00233 -0.00046 -0.00278 D7 0.00431 0.00631 0.03460 0.03690 -0.01806 D8 -0.00222 0.02425 0.06482 -0.10619 -0.01030 D9 -0.00118 0.00154 -0.00380 0.00853 0.00122 D10 0.01123 0.00522 -0.03157 -0.07415 -0.01315 D11 0.00121 -0.00046 0.00221 -0.00228 -0.00071 D12 0.00334 0.00201 0.02616 0.01290 0.00176 D13 0.00182 0.00243 0.00770 -0.02047 -0.00257 B6 B7 B8 B9 B10 B6 0.39410 B7 0.00122 0.38810 B8 0.00123 -0.00201 0.16116 B9 -0.00430 -0.00015 -0.08881 0.25052 B10 0.01736 0.00691 -0.01254 0.04946 0.64544 B11 -0.00007 0.00005 0.00317 0.00340 0.00265 B12 0.00160 0.00171 -0.00223 -0.02893 0.05180 B13 0.00059 -0.00087 -0.00363 0.00305 0.00898 B14 0.00033 0.00042 -0.00071 0.00638 0.00191 B15 -0.00107 0.00006 0.00301 -0.00392 0.00745 A1 0.00013 0.00254 -0.00412 -0.00783 -0.00312 A2 -0.00266 0.00765 0.00057 -0.01156 -0.00485 A3 0.00554 -0.02414 0.01721 0.07848 -0.01765 A4 -0.02111 0.00419 -0.00200 0.00097 -0.01867 A5 0.00070 -0.00288 -0.00214 0.00703 -0.02040 A6 0.00037 0.00091 0.00057 -0.00522 -0.00382 A7 -0.00226 0.01121 1.14318 -0.53918 -0.12005 A8 -0.00892 -0.01649 -1.09630 1.04045 0.20861 A9 -0.00245 -0.00858 0.03997 0.53499 0.20638 A10 0.00098 0.00147 0.00096 0.03595 -0.02319 A11 -0.00288 -0.00109 0.01778 0.09014 0.18769 A12 -0.00046 0.00042 -0.00137 0.00545 0.03941 A13 -0.00002 0.00095 -0.00168 -0.00801 -0.00864 A14 0.00023 -0.00079 0.00001 -0.01080 -0.00184 D1 0.00129 0.00036 -0.00255 0.01114 0.01472 D2 0.00077 -0.00133 -0.00317 0.01591 -0.00606 D3 0.01001 0.00071 0.00395 -0.03609 0.00409 D4 -0.00887 -0.00112 -0.00345 0.02358 0.00565 D5 -0.00060 0.00572 0.00018 0.00101 0.00028 D6 0.00096 -0.00313 -0.10868 0.11654 0.07224 D7 -0.00446 0.00006 0.12185 0.12626 -0.09062 D8 0.00299 0.00447 -0.01146 0.00117 -0.06607 D9 0.00072 -0.00081 -0.00396 -0.00070 0.03778 D10 -0.00350 -0.00155 0.02108 0.22060 0.09403 D11 -0.00011 0.00073 0.00683 -0.00827 0.00090 D12 -0.00246 -0.00044 0.00467 0.00062 -0.02791 D13 0.00241 0.00185 -0.00743 0.00970 -0.01231 B11 B12 B13 B14 B15 B11 0.39844 B12 -0.00285 0.51593 B13 0.00040 0.00663 0.38673 B14 -0.00132 0.00021 0.00185 0.39080 B15 0.00020 0.00827 0.00050 0.00867 0.37549 A1 -0.00081 0.02243 -0.00065 -0.00139 0.00350 A2 -0.00270 0.00670 0.00102 -0.00250 0.00344 A3 -0.00243 -0.08563 0.00504 0.00548 0.00120 A4 0.00047 0.00268 -0.00122 0.00035 -0.00049 A5 -0.00135 0.00298 -0.00028 0.00002 0.00118 A6 -0.00005 0.00006 -0.00025 -0.00063 0.00147 A7 -0.00707 -0.03248 0.02054 0.00839 -0.00937 A8 0.02439 -0.11895 -0.02161 0.02115 0.01017 A9 0.02949 -0.08271 -0.00869 0.03799 -0.00887 A10 -0.01270 0.00947 -0.00235 0.00033 0.00071 A11 -0.00363 0.02685 -0.01983 0.02005 -0.01753 A12 0.00357 -0.04122 0.00200 0.00114 -0.00403 A13 -0.00157 0.04495 -0.00158 0.00008 -0.01128 A14 0.00252 0.04477 0.00490 -0.01759 -0.00018 D1 -0.00392 0.02332 0.00136 0.00142 -0.00018 D2 0.00229 0.03714 -0.00213 0.00061 0.00064 D3 -0.00096 -0.00820 -0.00118 -0.00010 -0.00069 D4 0.00258 0.00304 -0.00090 0.00092 -0.00087 D5 0.00178 -0.00208 -0.00037 0.00034 -0.00029 D6 -0.07040 0.02646 -0.01044 0.00208 0.01115 D7 0.08725 -0.05816 0.00672 0.01287 -0.00617 D8 -0.02167 0.08683 -0.01077 -0.00351 0.01288 D9 -0.00122 -0.00362 0.00338 0.00041 -0.00020 D10 0.01803 0.02859 0.00029 0.01366 0.01066 D11 -0.00192 -0.00814 -0.00558 0.00014 0.00011 D12 -0.00567 -0.00850 0.00199 0.00765 0.01490 D13 0.00220 0.00971 -0.00320 -0.01403 -0.00599 A1 A2 A3 A4 A5 A1 0.26153 A2 0.11661 0.28569 A3 -0.07640 -0.02154 0.80746 A4 -0.00145 -0.00081 -0.03046 0.26863 A5 -0.00621 -0.00588 0.02921 0.09603 0.26752 A6 0.00454 0.02343 0.13816 -0.02087 0.00754 A7 -0.00913 0.02239 0.07940 0.02093 0.01094 A8 -0.10644 -0.07922 0.69744 -0.02262 -0.01016 A9 -0.08866 -0.06667 0.51372 -0.01017 -0.01559 A10 -0.00306 -0.00358 0.00878 -0.00728 -0.00058 A11 -0.02022 0.00675 0.15062 -0.01057 -0.00742 A12 -0.00067 0.00102 0.00701 -0.00092 0.00059 A13 -0.00089 -0.00246 -0.01926 -0.00010 -0.00065 A14 0.00031 0.00100 0.00690 -0.00142 -0.00132 D1 -0.02984 -0.06050 -0.06730 -0.00035 0.00498 D2 0.04008 -0.03141 -0.14516 -0.00027 -0.00057 D3 0.00292 0.00240 -0.00983 -0.01065 -0.04789 D4 -0.00545 -0.00186 0.00296 0.04745 0.01648 D5 0.00448 -0.01085 -0.02852 -0.00501 0.00398 D6 -0.00039 -0.01703 -0.07845 0.00180 -0.00315 D7 -0.03841 -0.04953 0.28892 -0.02385 0.02210 D8 0.02675 -0.04833 -0.33348 0.01121 0.00686 D9 -0.00078 -0.00208 0.00460 -0.00244 -0.00127 D10 -0.03271 -0.05285 0.04848 -0.00567 -0.00342 D11 0.00059 0.00094 -0.00113 0.00122 0.00039 D12 -0.00684 -0.00007 0.01555 -0.00062 0.00123 D13 0.00984 -0.00284 -0.07904 0.00214 -0.00015 A6 A7 A8 A9 A10 A6 0.29794 A7 0.00184 12.02884 A8 -0.01031 -11.89102 14.97295 A9 -0.01348 -0.06497 2.77921 3.26085 A10 -0.00143 -0.04430 0.08070 0.07473 0.19723 A11 -0.00361 0.16154 0.36296 0.78978 0.00789 A12 0.00062 -0.00551 0.01758 0.00498 -0.00592 A13 0.00080 0.01770 -0.08020 -0.09651 -0.00101 A14 -0.00080 0.00713 -0.05431 -0.03968 -0.00230 D1 0.00015 -0.03667 -0.03954 0.02550 -0.00194 D2 0.00133 -0.01202 -0.13168 -0.02104 -0.00165 D3 -0.00852 -0.00984 0.04707 -0.01680 -0.00881 D4 -0.00453 -0.00488 -0.01950 0.03610 -0.00572 D5 -0.02685 0.00305 0.00458 0.00869 0.00044 D6 -0.00036 -0.70070 0.86865 -0.01369 0.10543 D7 -0.00507 0.74406 0.39286 1.24581 -0.07206 D8 0.00469 0.11993 -0.36707 -0.26099 0.04523 D9 0.00042 -0.12158 0.18495 0.00988 -0.00246 D10 -0.00508 -0.03579 1.29663 1.35746 0.00499 D11 -0.00028 -0.03277 0.02382 -0.01410 -0.02655 D12 0.00175 0.03505 -0.03335 -0.08798 0.00001 D13 -0.00017 -0.03213 0.02307 -0.04359 0.00340 A11 A12 A13 A14 D1 A11 0.80771 A12 0.14574 0.29846 A13 -0.01399 0.00545 0.26262 A14 -0.01549 -0.02227 0.09025 0.26332 D1 0.01370 0.00096 -0.00322 -0.00046 0.16855 D2 -0.06837 -0.00322 0.00348 -0.00213 0.10206 D3 -0.00345 -0.00097 0.00174 0.00245 0.00248 D4 0.00787 -0.00005 -0.00228 -0.00192 0.00019 D5 -0.00002 0.00034 -0.00014 -0.00064 0.01723 D6 -0.00047 -0.01595 0.02017 -0.01400 -0.00881 D7 0.05761 0.01809 -0.04125 -0.02802 0.01505 D8 -0.30662 -0.03213 0.03441 -0.04563 0.04401 D9 -0.00084 0.01756 0.00118 -0.00038 -0.00349 D10 0.19430 -0.02689 -0.01929 -0.05904 0.02850 D11 0.02797 0.02706 -0.00386 0.00435 -0.00065 D12 -0.07602 0.00621 -0.02306 -0.05151 0.00703 D13 -0.05787 0.00594 0.05700 0.01419 -0.01158 D2 D3 D4 D5 D6 D2 0.23099 D3 -0.00206 0.15250 D4 -0.00365 -0.03227 0.13699 D5 0.03643 -0.02011 -0.01549 0.09872 D6 0.02172 0.00383 -0.00559 0.00349 2.69926 D7 0.10668 -0.10072 -0.04617 -0.00268 -2.54553 D8 0.20635 -0.00418 0.00041 -0.00461 0.63252 D9 0.00084 -0.00079 -0.00402 -0.00141 0.38422 D10 0.05541 -0.00618 0.01294 0.00237 0.17018 D11 0.00094 0.00006 -0.00026 -0.00166 0.01556 D12 -0.00523 0.00182 0.00051 0.00010 -0.00025 D13 0.02483 -0.00085 -0.00276 -0.00103 0.02083 D7 D8 D9 D10 D11 D7 3.55854 D8 -0.26908 1.06151 D9 -0.34921 -0.12038 0.27483 D10 0.60699 0.36357 0.03476 1.14004 D11 -0.01603 0.00436 0.00414 -0.06203 0.09914 D12 0.00956 0.03499 -0.00376 0.00967 -0.01601 D13 0.03101 0.16745 0.00448 0.15262 -0.01824 D12 D13 D12 0.14977 D13 -0.05208 0.18443 ANGLE THETA= 120.86349 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 84 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05002 -0.00007 0.00000 -0.00018 -0.00018 2.04984 B2 2.04658 0.00073 0.00000 0.00164 0.00164 2.04821 B3 2.84955 0.00001 0.00000 0.00001 0.00001 2.84956 B4 2.48704 0.00004 0.00000 0.00008 0.00008 2.48712 B5 2.02539 0.00087 0.00000 0.00190 0.00190 2.02729 B6 2.03086 -0.00076 0.00000 -0.00169 -0.00169 2.02917 B7 2.03434 -0.00021 0.00000 -0.00046 -0.00046 2.03388 B8 6.93454 -0.00006 0.00000 0.00004 0.00004 6.93458 B9 5.93360 0.00007 0.00000 -0.00002 -0.00002 5.93358 B10 2.48645 0.00023 0.00000 0.00065 0.00065 2.48710 B11 2.02609 0.00055 0.00000 0.00119 0.00119 2.02728 B12 2.84955 0.00000 0.00000 -0.00002 -0.00002 2.84953 B13 2.03407 -0.00010 0.00000 -0.00020 -0.00020 2.03386 B14 2.04985 -0.00001 0.00000 0.00001 0.00001 2.04986 B15 2.04798 0.00014 0.00000 0.00034 0.00034 2.04833 A1 1.88137 0.00005 0.00000 0.00021 0.00021 1.88158 A2 1.92669 -0.00006 0.00000 -0.00033 -0.00033 1.92637 A3 2.16212 -0.00003 0.00000 0.00004 0.00004 2.16216 A4 2.12578 -0.00005 0.00000 -0.00020 -0.00020 2.12558 A5 2.12856 -0.00001 0.00000 0.00002 0.00002 2.12858 A6 2.02800 0.00000 0.00000 0.00000 0.00000 2.02800 A7 1.70995 -0.00017 0.00000 -0.00006 -0.00006 1.70989 A8 1.43486 0.00003 0.00000 0.00001 0.00001 1.43487 A9 1.43485 -0.00003 0.00000 0.00003 0.00003 1.43489 A10 1.34173 0.00002 0.00000 0.00021 0.00021 1.34194 A11 2.16234 -0.00005 0.00000 -0.00019 -0.00019 2.16215 A12 2.09120 -0.00005 0.00000 -0.00014 -0.00014 2.09106 A13 1.92486 -0.00002 0.00000 -0.00016 -0.00016 1.92470 A14 1.92641 0.00001 0.00000 -0.00004 -0.00004 1.92637 D1 2.10357 -0.00004 0.00000 -0.00020 -0.00020 2.10337 D2 0.54972 0.00005 0.00000 0.00021 0.00021 0.54993 D3 -0.05324 -0.00003 0.00000 -0.00015 -0.00015 -0.05339 D4 3.08135 0.00000 0.00000 -0.00002 -0.00002 3.08133 D5 3.07303 -0.00002 0.00000 -0.00014 -0.00014 3.07289 D6 1.13167 -0.00002 0.00000 -0.00006 -0.00006 1.13161 D7 1.15551 -0.00002 0.00000 -0.00003 -0.00003 1.15548 D8 -0.93707 0.00008 0.00000 0.00008 0.00008 -0.93699 D9 1.24972 0.00000 0.00000 -0.00004 -0.00004 1.24968 D10 1.15561 -0.00002 0.00000 -0.00014 -0.00014 1.15547 D11 -1.91524 0.00000 0.00000 0.00017 0.00017 -1.91507 D12 -3.65566 -0.00008 0.00000 -0.00030 -0.00030 -3.65596 D13 0.54924 0.00015 0.00000 0.00080 0.00080 0.55004 Item Value Threshold Pt 66 Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in energy=-2.376265D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084731( 1) 3 3 H 1 1.083868( 2) 2 107.806( 16) 4 4 C 1 1.507922( 3) 3 110.373( 17) 2 120.514( 30) 0 5 5 C 4 1.316126( 4) 1 123.883( 18) 3 31.509( 31) 0 6 6 H 5 1.072795( 5) 4 121.787( 19) 1 -3.059( 32) 0 7 7 H 5 1.073792( 6) 4 121.959( 20) 1 176.547( 33) 0 8 8 H 4 1.076281( 7) 1 116.196( 21) 5 176.064( 34) 0 9 9 H 5 3.669621( 8) 4 97.970( 22) 1 64.836( 35) 0 10 10 C 5 3.139918( 9) 4 82.212( 23) 1 66.204( 36) 0 11 11 C 10 1.316118( 10) 5 82.213( 24) 4 -53.685( 37) 0 12 12 H 10 1.072790( 11) 5 76.887( 25) 4 71.602( 38) 0 13 13 C 11 1.507907( 12) 10 123.882( 26) 5 66.203( 39) 0 14 14 H 11 1.076273( 13) 10 119.809( 27) 5 -109.726( 40) 0 15 15 H 13 1.084741( 14) 11 110.277( 28) 10 -209.471( 41) 0 16 16 H 13 1.083927( 15) 11 110.373( 29) 10 31.515( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084731 3 1 0 1.031945 0.000000 -0.331450 4 6 0 -0.719288 1.217823 -0.522839 5 6 0 -0.438647 1.799830 -1.669441 6 1 0 0.367702 1.462988 -2.291717 7 1 0 -1.006550 2.633432 -2.037712 8 1 0 -1.545945 1.571759 0.068558 9 1 0 -1.401217 -0.959017 -3.889427 10 6 0 -1.515138 -0.915039 -2.822582 11 6 0 -0.612928 -1.414009 -2.004529 12 1 0 -2.403459 -0.435562 -2.459449 13 6 0 -0.691498 -1.310417 -0.502238 14 1 0 0.274683 -1.873955 -2.403228 15 1 0 -0.202121 -2.161353 -0.040631 16 1 0 -1.725736 -1.306615 -0.177838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084731 0.000000 3 H 1.083868 1.752279 0.000000 4 C 1.507922 2.141203 2.141621 0.000000 5 C 2.493759 3.319227 2.681837 1.316126 0.000000 6 H 2.743630 3.698099 2.534600 2.090594 1.072795 7 H 3.478560 4.206870 3.741892 2.093158 1.073792 8 H 2.205691 2.427546 3.045645 1.076281 2.073346 9 H 4.243910 5.255985 4.415789 4.066642 3.669621 10 C 3.331653 4.289527 3.678406 3.235939 3.139918 11 C 2.528485 3.452337 2.739383 3.022128 3.235957 12 H 3.466298 4.304363 4.064492 3.052961 3.079216 13 C 1.564482 2.171136 2.171778 2.528477 3.331656 14 H 3.059847 3.969007 2.894377 3.752724 3.813657 15 H 2.171163 2.445146 2.505782 3.452364 4.289515 16 H 2.171874 2.505891 3.055429 2.739480 3.678516 6 7 8 9 10 6 H 0.000000 7 H 1.822917 0.000000 8 H 3.040521 2.419601 0.000000 9 H 3.398214 4.060825 4.700151 0.000000 10 C 3.079272 3.669651 3.813634 1.073811 0.000000 11 C 3.053067 4.066672 3.752735 2.093146 1.316118 12 H 3.363325 3.398226 3.339983 1.823001 1.072790 13 C 3.466398 4.243923 3.059873 3.478539 2.493733 14 H 3.340101 4.700181 4.614906 2.419616 2.073364 15 H 4.304408 5.255987 3.969119 4.206742 3.319121 16 H 4.064686 4.415919 2.894490 3.741929 2.681857 11 12 13 14 15 11 C 0.000000 12 H 2.090529 0.000000 13 C 1.507907 2.743512 0.000000 14 H 1.076273 3.040490 2.205639 0.000000 15 H 2.141070 3.697962 1.084741 2.427304 0.000000 16 H 2.141653 2.534520 1.083927 3.045639 1.752371 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8065 H2-C1-C4=110.2873 H3-C1-C4=110.3726 C1-C4-C5=123.8826 C4-C5-H6=121.7869 C4-C5-H7=121.9589 H6-C5-H7=116.2531 C1-C4-H8=116.1956 C5-C4-H8=119.8057 C4-C5-H9= 97.9698 H6-C5-H9= 67.0575 H7-C5-H9=103.735 C4-C5-C10= 82.2121 H6-C5-C10= 76.8903 H7-C5-C10=111.3432 H9-C5-C10= 15.8166 C5-C10-C11= 82.213 C5-C10-H12= 76.8873 C11-C10-H12=121.7817 C10-C11-C13=123.8821 C10-C11-H14=119.8088 C13-C11-H14=116.1929 C11-C13-H15=110.2772 C11-C13-H16=110.3727 H15-C13-H16=107.8098 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749932 1.185887 -0.222389 2 1 0 -1.216076 2.101742 0.124831 3 1 0 -0.793555 1.181698 -1.305371 4 6 0 -1.473062 -0.013393 0.336753 5 6 0 -1.545873 -1.176872 -0.274150 6 1 0 -1.125816 -1.330404 -1.249275 7 1 0 -2.022773 -2.026732 0.176776 8 1 0 -1.891312 0.100702 1.321857 9 1 0 2.022628 -2.026838 -0.176829 10 6 0 1.545800 -1.176944 0.274154 11 6 0 1.473064 -0.013466 -0.336742 12 1 0 1.125684 -1.330364 1.249266 13 6 0 0.749993 1.185833 0.222393 14 1 0 1.891312 0.100662 -1.321835 15 1 0 1.216277 2.101574 -0.124969 16 1 0 0.793695 1.181692 1.305431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7461199 3.1370769 2.1434145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1787481889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686307042 A.U. after 8 cycles Convg = 0.5115D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611935 -0.000008682 -0.001409487 2 1 0.000236860 -0.000012603 -0.000114420 3 1 0.000060656 -0.000024323 -0.000302505 4 6 0.000511216 0.000979745 0.000959800 5 6 0.000916002 0.004263085 0.002641312 6 1 0.000131973 0.000479008 0.000155432 7 1 0.000108542 0.000427071 0.000431945 8 1 0.000036158 -0.000057073 0.000137782 9 1 -0.000017221 -0.000606130 -0.000087664 10 6 -0.000641602 -0.004722141 -0.001820972 11 6 -0.000246318 -0.001428026 -0.000127610 12 1 -0.000168859 -0.000423929 -0.000262923 13 6 -0.001186482 0.000933735 -0.000308660 14 1 0.000048426 -0.000085338 0.000111872 15 1 -0.000261785 0.000048334 0.000085338 16 1 -0.000139502 0.000237268 -0.000089239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722141 RMS 0.001142800 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000114( 1) 3 H 1 0.000150( 2) 2 -0.000486( 16) 4 C 1 -0.000163( 3) 3 -0.000491( 17) 2 0.000025( 30) 0 5 C 4 -0.001333( 4) 1 -0.006628( 18) 3 -0.000849( 31) 0 6 H 5 -0.000141( 5) 4 0.000427( 19) 1 -0.000783( 32) 0 7 H 5 0.000126( 6) 4 -0.000552( 20) 1 0.000928( 33) 0 8 H 4 0.000029( 7) 1 -0.000281( 21) 5 0.000110( 34) 0 9 H 5 0.000513( 8) 4 -0.001866( 22) 1 -0.001366( 35) 0 10 C 5 0.006480( 9) 4 0.000183( 23) 1 -0.000003( 36) 0 11 C 10 -0.001317( 10) 5 -0.000326( 24) 4 0.008737( 37) 0 12 H 10 -0.000139( 11) 5 0.001019( 25) 4 0.000146( 38) 0 13 C 11 -0.000145( 12) 10 -0.006338( 26) 5 -0.001137( 39) 0 14 H 11 0.000035( 13) 10 0.000276( 27) 5 -0.000089( 40) 0 15 H 13 -0.000120( 14) 11 0.000314( 28) 10 -0.000387( 41) 0 16 H 13 0.000107( 15) 11 -0.000224( 29) 10 -0.000471( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008737294 RMS 0.002278591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 66 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38368 B2 0.00729 0.36517 B3 0.00645 0.01070 0.50803 B4 0.00324 -0.01021 0.05877 0.71983 B5 0.00042 -0.00272 0.00022 0.00511 0.39789 B6 0.00110 -0.00013 0.00089 0.01784 0.00480 B7 0.00089 -0.00062 0.00791 0.00803 0.00088 B8 -0.00113 0.00163 0.00442 0.01898 0.00162 B9 0.00429 -0.00349 -0.03302 -0.01815 -0.01908 B10 0.00137 0.02111 -0.01318 0.02186 0.01239 B11 -0.00163 -0.00184 -0.00400 -0.00273 -0.00211 B12 -0.00246 0.01028 -0.03911 -0.01586 0.00366 B13 0.00001 0.00117 0.00151 0.00379 0.00126 B14 0.00390 -0.00017 -0.00608 -0.00059 -0.00021 B15 -0.00877 -0.00599 0.00783 -0.00190 -0.00133 A1 0.00362 0.02577 -0.02224 -0.02526 0.00219 A2 -0.01281 0.00663 0.01562 -0.00387 0.00037 A3 0.02087 -0.04189 0.07495 0.15990 -0.03137 A4 -0.00125 0.00264 -0.00123 0.01421 0.00306 A5 0.00184 0.00120 0.01058 0.01216 -0.02062 A6 -0.00093 0.00426 0.04186 -0.04105 -0.00593 A7 0.00931 0.03135 0.02259 0.13315 0.01139 A8 0.01606 -0.07543 -0.08796 0.04094 -0.03537 A9 0.01049 -0.00695 -0.12081 -0.00224 -0.02429 A10 0.00170 0.00509 0.00723 0.00196 0.00258 A11 0.00452 -0.02687 -0.07678 -0.01747 -0.01610 A12 0.00111 -0.00194 -0.00094 0.00045 0.00061 A13 0.00305 0.00138 0.01532 -0.00094 0.00174 A14 -0.00203 -0.00056 0.00284 0.00345 -0.00288 D1 0.00714 0.00748 0.01109 -0.04747 0.00336 D2 -0.00783 0.01711 -0.00036 -0.04552 0.00098 D3 -0.00043 0.00228 -0.01022 0.00501 0.01146 D4 -0.00019 0.00021 0.00545 0.00025 -0.00354 D5 -0.00048 -0.00142 -0.00378 0.01155 0.00103 D6 0.00114 0.00355 -0.00232 -0.00018 -0.00373 D7 0.00383 0.01002 0.03464 0.03615 -0.01327 D8 -0.00475 0.04606 0.06525 -0.10881 0.01726 D9 -0.00120 0.00175 -0.00380 0.00849 0.00149 D10 0.01035 0.01263 -0.03144 -0.07516 -0.00374 D11 0.00111 0.00056 0.00224 -0.00229 0.00054 D12 0.00399 -0.00264 0.02618 0.01427 -0.00438 D13 0.00086 0.00893 0.00763 -0.02274 0.00614 B6 B7 B8 B9 B10 B6 0.39411 B7 0.00130 0.38814 B8 -0.00236 -0.00300 0.16030 B9 0.00245 0.00173 -0.08790 0.25015 B10 0.00278 0.00281 -0.01208 0.04569 0.66341 B11 0.00106 0.00031 0.00595 -0.00160 0.01269 B12 -0.00316 0.00038 -0.00254 -0.02929 0.05581 B13 -0.00030 -0.00111 -0.00415 0.00384 0.00787 B14 0.00014 0.00037 -0.00081 0.00653 0.00171 B15 -0.00038 0.00024 0.00377 -0.00521 0.00977 A1 -0.00313 0.00163 -0.00403 -0.00865 0.00084 A2 0.00130 0.00876 0.00074 -0.01109 -0.00855 A3 0.02730 -0.01806 0.01859 0.08024 -0.03613 A4 -0.02220 0.00388 -0.00222 0.00116 -0.01833 A5 -0.00034 -0.00316 -0.00259 0.00767 -0.02107 A6 0.00013 0.00084 0.00053 -0.00519 -0.00371 A7 -0.03060 0.00341 1.13501 -0.52948 -0.12187 A8 0.04055 -0.00279 -1.08688 1.03261 0.19214 A9 0.00106 -0.00759 0.03977 0.53607 0.20165 A10 0.00000 0.00120 0.00100 0.03568 -0.02194 A11 0.01610 0.00421 0.01900 0.09164 0.17163 A12 -0.00021 0.00050 -0.00154 0.00582 0.03845 A13 -0.00067 0.00077 -0.00175 -0.00800 -0.00821 A14 0.00242 -0.00018 0.00030 -0.01091 -0.00307 D1 -0.00397 -0.00110 -0.00319 0.01130 0.01793 D2 -0.00418 -0.00272 -0.00322 0.01502 -0.00079 D3 0.00846 0.00028 0.00372 -0.03597 0.00488 D4 -0.00915 -0.00119 -0.00346 0.02353 0.00595 D5 0.00008 0.00591 0.00025 0.00101 -0.00018 D6 0.00178 -0.00290 -0.10870 0.11673 0.07126 D7 -0.00864 -0.00111 0.12169 0.12572 -0.08662 D8 -0.02101 -0.00224 -0.01296 -0.00080 -0.04561 D9 0.00048 -0.00087 -0.00397 -0.00072 0.03800 D10 -0.01170 -0.00384 0.02062 0.21984 0.10120 D11 -0.00120 0.00043 0.00672 -0.00828 0.00166 D12 0.00290 0.00106 0.00472 0.00157 -0.03360 D13 -0.00520 -0.00029 -0.00740 0.00811 -0.00375 B11 B12 B13 B14 B15 B11 0.39678 B12 0.00058 0.51663 B13 0.00118 0.00616 0.38652 B14 -0.00117 0.00012 0.00181 0.39079 B15 -0.00052 0.00912 0.00075 0.00871 0.37523 A1 0.00144 0.02331 -0.00090 -0.00144 0.00402 A2 -0.00553 0.00600 0.00139 -0.00243 0.00275 A3 -0.01807 -0.08887 0.00721 0.00588 -0.00265 A4 0.00130 0.00265 -0.00136 0.00032 -0.00026 A5 -0.00048 0.00263 -0.00048 -0.00002 0.00144 A6 0.00013 0.00006 -0.00028 -0.00063 0.00151 A7 0.01532 -0.03670 0.01613 0.00754 -0.00313 A8 -0.01315 -0.11799 -0.01513 0.02238 0.00020 A9 0.02709 -0.08380 -0.00845 0.03803 -0.00942 A10 -0.01203 0.00976 -0.00242 0.00032 0.00087 A11 -0.01728 0.02404 -0.01794 0.02040 -0.02090 A12 0.00345 -0.04151 0.00198 0.00114 -0.00404 A13 -0.00109 0.04501 -0.00165 0.00006 -0.01116 A14 0.00089 0.04465 0.00516 -0.01754 -0.00060 D1 -0.00004 0.02370 0.00076 0.00131 0.00081 D2 0.00576 0.03823 -0.00256 0.00054 0.00147 D3 0.00020 -0.00814 -0.00137 -0.00014 -0.00039 D4 0.00278 0.00310 -0.00092 0.00092 -0.00082 D5 0.00128 -0.00214 -0.00030 0.00036 -0.00041 D6 -0.07097 0.02625 -0.01038 0.00209 0.01101 D7 0.09022 -0.05739 0.00633 0.01279 -0.00545 D8 -0.00442 0.09044 -0.01315 -0.00395 0.01713 D9 -0.00105 -0.00358 0.00336 0.00041 -0.00016 D10 0.02391 0.02988 -0.00052 0.01351 0.01211 D11 -0.00112 -0.00803 -0.00569 0.00012 0.00031 D12 -0.00943 -0.00967 0.00246 0.00774 0.01400 D13 0.00750 0.01153 -0.00383 -0.01414 -0.00474 A1 A2 A3 A4 A5 A1 0.26240 A2 0.11580 0.28637 A3 -0.08045 -0.01829 0.82258 A4 -0.00138 -0.00081 -0.03034 0.26858 A5 -0.00636 -0.00562 0.03080 0.09591 0.26733 A6 0.00456 0.02342 0.13813 -0.02088 0.00751 A7 -0.00966 0.02521 0.09836 0.01882 0.00702 A8 -0.10991 -0.07880 0.69366 -0.02042 -0.00472 A9 -0.08970 -0.06567 0.51876 -0.01029 -0.01546 A10 -0.00278 -0.00384 0.00748 -0.00726 -0.00062 A11 -0.02373 0.00956 0.16371 -0.01046 -0.00602 A12 -0.00089 0.00126 0.00831 -0.00097 0.00056 A13 -0.00079 -0.00252 -0.01952 -0.00011 -0.00071 A14 0.00004 0.00116 0.00749 -0.00136 -0.00111 D1 -0.02914 -0.06094 -0.06908 -0.00047 0.00451 D2 0.04124 -0.03244 -0.15020 -0.00021 -0.00085 D3 0.00309 0.00231 -0.01011 -0.01070 -0.04804 D4 -0.00539 -0.00192 0.00268 0.04745 0.01646 D5 0.00438 -0.01078 -0.02822 -0.00500 0.00404 D6 -0.00061 -0.01683 -0.07746 0.00179 -0.00311 D7 -0.03754 -0.05027 0.28535 -0.02384 0.02182 D8 0.03123 -0.05193 -0.35027 0.01108 0.00511 D9 -0.00073 -0.00212 0.00441 -0.00244 -0.00129 D10 -0.03114 -0.05412 0.04248 -0.00570 -0.00400 D11 0.00076 0.00082 -0.00165 0.00120 0.00029 D12 -0.00809 0.00104 0.02097 -0.00068 0.00154 D13 0.01172 -0.00455 -0.08746 0.00226 -0.00056 A6 A7 A8 A9 A10 A6 0.29793 A7 0.00144 11.95373 A8 -0.00994 -11.79817 14.87761 A9 -0.01351 -0.06529 2.78451 3.26208 A10 -0.00142 -0.04435 0.07945 0.07440 0.19732 A11 -0.00363 0.17822 0.35943 0.79417 0.00676 A12 0.00060 -0.00677 0.02009 0.00522 -0.00598 A13 0.00080 0.01688 -0.07966 -0.09663 -0.00098 A14 -0.00080 0.01026 -0.05682 -0.03932 -0.00239 D1 0.00013 -0.04369 -0.03437 0.02458 -0.00171 D2 0.00135 -0.01425 -0.13446 -0.02245 -0.00129 D3 -0.00852 -0.01224 0.04915 -0.01704 -0.00876 D4 -0.00453 -0.00500 -0.01967 0.03601 -0.00570 D5 -0.02685 0.00388 0.00407 0.00882 0.00041 D6 -0.00037 -0.70053 0.86945 -0.01343 0.10536 D7 -0.00505 0.74128 0.39207 1.24474 -0.07178 D8 0.00472 0.09915 -0.36316 -0.26657 0.04667 D9 0.00042 -0.12174 0.18493 0.00982 -0.00245 D10 -0.00507 -0.04254 1.29736 1.35551 0.00549 D11 -0.00028 -0.03402 0.02454 -0.01431 -0.02649 D12 0.00172 0.03750 -0.03042 -0.08646 -0.00038 D13 -0.00013 -0.03467 0.01726 -0.04586 0.00400 A11 A12 A13 A14 D1 A11 0.81904 A12 0.14687 0.29849 A13 -0.01422 0.00541 0.26262 A14 -0.01499 -0.02215 0.09025 0.26328 D1 0.01217 0.00067 -0.00321 -0.00042 0.16853 D2 -0.07274 -0.00353 0.00358 -0.00242 0.10285 D3 -0.00369 -0.00105 0.00173 0.00249 0.00241 D4 0.00762 -0.00007 -0.00227 -0.00193 0.00023 D5 0.00024 0.00038 -0.00014 -0.00064 0.01721 D6 0.00039 -0.01590 0.02014 -0.01394 -0.00898 D7 0.05452 0.01784 -0.04118 -0.02820 0.01556 D8 -0.32115 -0.03356 0.03470 -0.04630 0.04600 D9 -0.00100 0.01754 0.00118 -0.00039 -0.00346 D10 0.18911 -0.02738 -0.01919 -0.05929 0.02925 D11 0.02752 0.02699 -0.00386 0.00435 -0.00062 D12 -0.07131 0.00655 -0.02318 -0.05120 0.00618 D13 -0.06518 0.00545 0.05719 0.01367 -0.01020 D2 D3 D4 D5 D6 D2 0.23250 D3 -0.00188 0.15246 D4 -0.00356 -0.03226 0.13699 D5 0.03631 -0.02010 -0.01550 0.09872 D6 0.02144 0.00379 -0.00561 0.00352 2.69932 D7 0.10779 -0.10061 -0.04610 -0.00276 -2.54575 D8 0.21193 -0.00386 0.00073 -0.00494 0.63142 D9 0.00090 -0.00079 -0.00401 -0.00141 0.38421 D10 0.05738 -0.00605 0.01306 0.00225 0.16979 D11 0.00114 0.00006 -0.00024 -0.00167 0.01552 D12 -0.00686 0.00162 0.00041 0.00023 0.00006 D13 0.02731 -0.00053 -0.00262 -0.00123 0.02037 D7 D8 D9 D10 D11 D7 3.55935 D8 -0.26513 1.08016 D9 -0.34917 -0.12017 0.27484 D10 0.60839 0.37023 0.03483 1.14242 D11 -0.01590 0.00494 0.00415 -0.06182 0.09916 D12 0.00836 0.02898 -0.00382 0.00756 -0.01622 D13 0.03286 0.17678 0.00458 0.15590 -0.01790 D12 D13 D12 0.15153 D13 -0.05475 0.18847 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.05769 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 84 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04984 0.00001 0.00001 0.00002 0.00002 2.04987 B2 2.04821 0.00001 -0.00006 0.00011 0.00005 2.04827 B3 2.84956 0.00000 0.00000 0.00001 0.00001 2.84957 B4 2.48712 0.00002 0.00000 0.00005 0.00005 2.48716 B5 2.02729 -0.00002 -0.00006 0.00004 -0.00002 2.02727 B6 2.02917 0.00001 0.00006 -0.00004 0.00002 2.02919 B7 2.03388 0.00000 0.00002 -0.00001 0.00001 2.03388 B8 6.93458 -0.00003 -0.00002 -0.00009 -0.00011 6.93447 B9 5.93358 0.00001 -0.00002 0.00004 0.00002 5.93361 B10 2.48710 -0.00004 -0.00002 -0.00011 -0.00014 2.48697 B11 2.02728 0.00000 -0.00004 0.00006 0.00002 2.02730 B12 2.84953 0.00000 0.00000 -0.00002 -0.00002 2.84951 B13 2.03386 0.00000 0.00001 -0.00001 0.00000 2.03386 B14 2.04986 0.00000 0.00000 -0.00001 -0.00002 2.04985 B15 2.04833 0.00001 -0.00001 0.00003 0.00002 2.04834 A1 1.88158 -0.00002 -0.00001 -0.00009 -0.00010 1.88148 A2 1.92637 0.00001 0.00001 0.00004 0.00005 1.92641 A3 2.16216 0.00001 0.00000 0.00001 0.00001 2.16217 A4 2.12558 0.00000 0.00001 -0.00003 -0.00002 2.12556 A5 2.12858 -0.00001 0.00000 -0.00003 -0.00003 2.12855 A6 2.02800 0.00000 0.00000 -0.00001 -0.00001 2.02798 A7 1.70989 -0.00002 0.00001 0.00000 0.00001 1.70990 A8 1.43487 0.00002 0.00000 0.00001 0.00001 1.43488 A9 1.43489 0.00000 0.00000 -0.00002 -0.00002 1.43487 A10 1.34194 -0.00001 -0.00001 -0.00005 -0.00005 1.34188 A11 2.16215 0.00003 0.00001 0.00008 0.00008 2.16224 A12 2.09106 0.00000 0.00000 -0.00001 0.00000 2.09105 A13 1.92470 0.00001 0.00001 0.00004 0.00004 1.92474 A14 1.92637 0.00000 0.00000 0.00003 0.00003 1.92640 D1 2.10337 -0.00002 0.00001 -0.00013 -0.00012 2.10324 D2 0.54993 -0.00001 0.00000 0.00006 0.00005 0.54998 D3 -0.05339 -0.00001 0.00000 -0.00008 -0.00008 -0.05347 D4 3.08133 0.00000 0.00000 -0.00004 -0.00004 3.08129 D5 3.07289 0.00000 0.00000 -0.00004 -0.00003 3.07286 D6 1.13161 0.00000 0.00000 -0.00005 -0.00004 1.13156 D7 1.15548 -0.00001 0.00000 -0.00005 -0.00005 1.15543 D8 -0.93699 0.00000 0.00000 0.00003 0.00002 -0.93697 D9 1.24968 0.00000 0.00000 0.00001 0.00001 1.24969 D10 1.15547 0.00000 0.00001 0.00003 0.00003 1.15550 D11 -1.91507 0.00000 0.00000 -0.00005 -0.00005 -1.91513 D12 -3.65596 0.00002 0.00001 0.00006 0.00008 -3.65588 D13 0.55004 -0.00004 -0.00002 -0.00017 -0.00019 0.54985 Item Value Threshold Pt 66 Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in energy=-1.590918D-08 Optimization completed. -- Optimized point # 66 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0847 -DE/DX = -0.0001 ! ! B2 1.0839 -DE/DX = 0.0002 ! ! B3 1.5079 -DE/DX = -0.0002 ! ! B4 1.3162 -DE/DX = -0.0013 ! ! B5 1.0728 -DE/DX = -0.0001 ! ! B6 1.0738 -DE/DX = 0.0001 ! ! B7 1.0763 -DE/DX = 0.0 ! ! B8 3.6696 -DE/DX = 0.0005 ! ! B9 3.1399 -DE/DX = 0.0065 ! ! B10 1.316 -DE/DX = -0.0013 ! ! B11 1.0728 -DE/DX = -0.0001 ! ! B12 1.5079 -DE/DX = -0.0001 ! ! B13 1.0763 -DE/DX = 0.0 ! ! B14 1.0847 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0001 ! ! A1 107.801 -DE/DX = -0.0005 ! ! A2 110.3753 -DE/DX = -0.0005 ! ! A3 123.883 -DE/DX = -0.0066 ! ! A4 121.7857 -DE/DX = 0.0004 ! ! A5 121.9572 -DE/DX = -0.0006 ! ! A6 116.1948 -DE/DX = -0.0003 ! ! A7 97.9701 -DE/DX = -0.0019 ! ! A8 82.2128 -DE/DX = 0.0002 ! ! A9 82.2121 -DE/DX = -0.0003 ! ! A10 76.8843 -DE/DX = 0.001 ! ! A11 123.887 -DE/DX = -0.0063 ! ! A12 119.8085 -DE/DX = 0.0003 ! ! A13 110.2796 -DE/DX = 0.0003 ! ! A14 110.3746 -DE/DX = -0.0002 ! ! D1 120.507 -DE/DX = 0.0 ! ! D2 31.5116 -DE/DX = -0.0008 ! ! D3 -3.0634 -DE/DX = -0.0008 ! ! D4 176.5448 -DE/DX = 0.0009 ! ! D5 176.062 -DE/DX = 0.0001 ! ! D6 64.8338 -DE/DX = -0.0014 ! ! D7 66.2014 -DE/DX = 0.0 ! ! D8 -53.6842 -DE/DX = 0.0087 ! ! D9 71.6022 -DE/DX = 0.0001 ! ! D10 66.205 -DE/DX = -0.0011 ! ! D11 -109.7287 -DE/DX = -0.0001 ! ! D12 -209.4666 -DE/DX = -0.0004 ! ! D13 31.5039 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.30417 NET REACTION COORDINATE UP TO THIS POINT = 6.59358 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084833( 1) 3 3 H 1 1.085240( 2) 2 107.782( 16) 4 4 C 1 1.507973( 3) 3 110.362( 17) 2 120.419( 30) 0 5 5 C 4 1.316299( 4) 1 123.918( 18) 3 31.194( 31) 0 6 6 H 5 1.073621( 5) 4 121.761( 19) 1 -3.003( 32) 0 7 7 H 5 1.073099( 6) 4 121.944( 20) 1 176.628( 33) 0 8 8 H 4 1.076102( 7) 1 116.166( 21) 5 176.132( 34) 0 9 9 H 5 3.688439( 8) 4 97.604( 22) 1 64.768( 35) 0 10 10 C 5 3.156820( 9) 4 81.975( 23) 1 66.173( 36) 0 11 11 C 10 1.316101( 10) 5 81.971( 24) 4 -53.575( 37) 0 12 12 H 10 1.073735( 11) 5 76.944( 25) 4 71.771( 38) 0 13 13 C 11 1.507941( 12) 10 123.927( 26) 5 66.184( 39) 0 14 14 H 11 1.076207( 13) 10 119.799( 27) 5 -109.832( 40) 0 15 15 H 13 1.084680( 14) 11 110.254( 28) 10 -209.844( 41) 0 16 16 H 13 1.084342( 15) 11 110.369( 29) 10 31.166( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084833 3 1 0 1.033395 0.000000 -0.331423 4 6 0 -0.718231 1.219140 -0.521366 5 6 0 -0.433175 1.806872 -1.664152 6 1 0 0.376720 1.472941 -2.284814 7 1 0 -0.999669 2.641537 -2.030158 8 1 0 -1.547316 1.569804 0.068251 9 1 0 -1.388061 -0.971981 -3.893669 10 6 0 -1.506570 -0.923901 -2.828718 11 6 0 -0.606477 -1.416659 -2.004616 12 1 0 -2.398730 -0.445387 -2.470974 13 6 0 -0.691950 -1.309241 -0.502937 14 1 0 0.284169 -1.875484 -2.397617 15 1 0 -0.206842 -2.160394 -0.037382 16 1 0 -1.728118 -1.302496 -0.183393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084833 0.000000 3 H 1.085240 1.753194 0.000000 4 C 1.507973 2.140569 2.142563 0.000000 5 C 2.494359 3.318033 2.681749 1.316299 0.000000 6 H 2.744421 3.696755 2.533083 2.091191 1.073621 7 H 3.478304 4.204786 3.741226 2.092575 1.073099 8 H 2.205250 2.427326 3.046981 1.076102 2.073337 9 H 4.246424 5.258987 4.415631 4.077022 3.688439 10 C 3.335415 4.294093 3.679878 3.246225 3.156820 11 C 2.528482 3.452453 2.737823 3.026542 3.246090 12 H 3.472461 4.312313 4.068849 3.065240 3.096294 13 C 1.563922 2.171156 2.172635 2.528585 3.335498 14 H 3.057247 3.965558 2.889279 3.755239 3.822604 15 H 2.170595 2.443246 2.508376 3.452102 4.293810 16 H 2.171755 2.508244 3.056855 2.737288 3.679360 6 7 8 9 10 6 H 0.000000 7 H 1.823435 0.000000 8 H 3.041086 2.419059 0.000000 9 H 3.417676 4.084243 4.709866 0.000000 10 C 3.096363 3.688767 3.822650 1.072602 0.000000 11 C 3.065122 4.077279 3.755118 2.092160 1.316101 12 H 3.379017 3.417717 3.351650 1.822859 1.073735 13 C 3.472416 4.246851 3.057255 3.477842 2.494264 14 H 3.351602 4.710281 4.615717 2.418851 2.073187 15 H 4.311915 5.259113 3.965148 4.204587 3.318096 16 H 4.068090 4.415493 2.888965 3.740458 2.681448 11 12 13 14 15 11 C 0.000000 12 H 2.091179 0.000000 13 C 1.507941 2.744543 0.000000 14 H 1.076207 3.041136 2.205278 0.000000 15 H 2.140761 3.697024 1.084680 2.427545 0.000000 16 H 2.141953 2.533255 1.084342 3.046375 1.752595 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7817 H2-C1-C4=110.227 H3-C1-C4=110.3619 C1-C4-C5=123.9177 C4-C5-H6=121.7614 C4-C5-H7=121.9437 H6-C5-H7=116.294 C1-C4-H8=116.1658 C5-C4-H8=119.8044 C4-C5-H9= 97.6039 H6-C5-H9= 67.1402 H7-C5-H9=104.0734 C4-C5-C10= 81.9752 H6-C5-C10= 76.9489 H7-C5-C10=111.5622 H9-C5-C10= 15.6913 C5-C10-C11= 81.9715 C5-C10-H12= 76.9445 C11-C10-H12=121.7683 C10-C11-C13=123.9268 C10-C11-H14=119.7985 C13-C11-H14=116.1635 C11-C13-H15=110.2537 C11-C13-H16=110.3694 H15-C13-H16=107.8042 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749312 1.184121 0.223416 2 1 0 1.215959 2.101054 -0.120588 3 1 0 0.791818 1.177206 1.307802 4 6 0 1.475127 -0.012639 -0.337778 5 6 0 1.554635 -1.176146 0.272610 6 1 0 1.137230 -1.331539 1.249487 7 1 0 2.034265 -2.022915 -0.179583 8 1 0 1.890546 0.103669 -1.323625 9 1 0 -2.034178 -2.022490 0.179316 10 6 0 -1.554766 -1.176025 -0.272498 11 6 0 -1.475075 -0.012651 0.337693 12 1 0 -1.137260 -1.331755 -1.249404 13 6 0 -0.749382 1.184127 -0.223536 14 1 0 -1.890596 0.103735 1.323602 15 1 0 -1.215355 2.101177 0.120585 16 1 0 -0.791527 1.177135 -1.307037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7536821 3.1188561 2.1369223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0369069832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686557558 A.U. after 12 cycles Convg = 0.8905D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001530843 0.000179691 -0.001542126 2 1 0.000238672 -0.000096427 -0.000160511 3 1 -0.000839159 -0.000046106 -0.000026300 4 6 0.000664904 0.000921496 0.000554198 5 6 0.001490505 0.003423486 0.002696280 6 1 -0.000330436 0.000660328 0.000452335 7 1 -0.000134274 0.000787183 0.000192244 8 1 -0.000083292 -0.000003308 0.000203181 9 1 0.000085985 -0.000602237 -0.000962617 10 6 -0.001244807 -0.004229869 -0.000646538 11 6 -0.000288670 -0.001315919 -0.000076216 12 1 0.000388703 -0.000697174 -0.000461803 13 6 -0.001468845 0.000918066 -0.000230197 14 1 0.000108795 -0.000104245 0.000085729 15 1 -0.000242545 -0.000012064 0.000097288 16 1 0.000123622 0.000217101 -0.000174946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229869 RMS 0.001088844 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000161( 1) 3 H 1 -0.000791( 2) 2 -0.000489( 16) 4 C 1 -0.000185( 3) 3 -0.000510( 17) 2 0.000188( 30) 0 5 C 4 -0.001597( 4) 1 -0.006498( 18) 3 -0.000813( 31) 0 6 H 5 -0.000716( 5) 4 0.000495( 19) 1 -0.000727( 32) 0 7 H 5 0.000618( 6) 4 -0.000409( 20) 1 0.000865( 33) 0 8 H 4 0.000174( 7) 1 -0.000250( 21) 5 0.000096( 34) 0 9 H 5 0.001013( 8) 4 0.003174( 22) 1 -0.001728( 35) 0 10 C 5 0.005930( 9) 4 -0.004802( 23) 1 0.000513( 36) 0 11 C 10 -0.001284( 10) 5 -0.000201( 24) 4 0.008648( 37) 0 12 H 10 -0.000788( 11) 5 0.000965( 25) 4 0.000124( 38) 0 13 C 11 -0.000137( 12) 10 -0.006179( 26) 5 -0.000924( 39) 0 14 H 11 0.000103( 13) 10 0.000271( 27) 5 -0.000070( 40) 0 15 H 13 -0.000057( 14) 11 0.000283( 28) 10 -0.000413( 41) 0 16 H 13 -0.000168( 15) 11 -0.000234( 29) 10 -0.000436( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008647801 RMS 0.002388672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 67 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38368 B2 0.00729 0.36517 B3 0.00645 0.01070 0.50803 B4 0.00324 -0.01021 0.05877 0.71983 B5 0.00042 -0.00272 0.00022 0.00511 0.39789 B6 0.00110 -0.00013 0.00089 0.01784 0.00480 B7 0.00089 -0.00062 0.00791 0.00803 0.00088 B8 -0.00113 0.00163 0.00442 0.01898 0.00162 B9 0.00429 -0.00349 -0.03302 -0.01815 -0.01908 B10 0.00137 0.02111 -0.01318 0.02186 0.01239 B11 -0.00163 -0.00184 -0.00400 -0.00273 -0.00211 B12 -0.00246 0.01028 -0.03911 -0.01586 0.00366 B13 0.00001 0.00117 0.00151 0.00379 0.00126 B14 0.00390 -0.00017 -0.00608 -0.00059 -0.00021 B15 -0.00877 -0.00599 0.00783 -0.00190 -0.00133 A1 0.00362 0.02577 -0.02224 -0.02526 0.00219 A2 -0.01281 0.00663 0.01562 -0.00387 0.00037 A3 0.02087 -0.04189 0.07495 0.15990 -0.03137 A4 -0.00125 0.00264 -0.00123 0.01421 0.00306 A5 0.00184 0.00120 0.01058 0.01216 -0.02062 A6 -0.00093 0.00426 0.04186 -0.04105 -0.00593 A7 0.00931 0.03135 0.02259 0.13315 0.01139 A8 0.01606 -0.07543 -0.08796 0.04094 -0.03537 A9 0.01049 -0.00695 -0.12081 -0.00224 -0.02429 A10 0.00170 0.00509 0.00723 0.00196 0.00258 A11 0.00452 -0.02687 -0.07678 -0.01747 -0.01610 A12 0.00111 -0.00194 -0.00094 0.00045 0.00061 A13 0.00305 0.00138 0.01532 -0.00094 0.00174 A14 -0.00203 -0.00056 0.00284 0.00345 -0.00288 D1 0.00714 0.00748 0.01109 -0.04747 0.00336 D2 -0.00783 0.01711 -0.00036 -0.04552 0.00098 D3 -0.00043 0.00228 -0.01022 0.00501 0.01146 D4 -0.00019 0.00021 0.00545 0.00025 -0.00354 D5 -0.00048 -0.00142 -0.00378 0.01155 0.00103 D6 0.00114 0.00355 -0.00232 -0.00018 -0.00373 D7 0.00383 0.01002 0.03464 0.03615 -0.01327 D8 -0.00475 0.04606 0.06525 -0.10881 0.01726 D9 -0.00120 0.00175 -0.00380 0.00849 0.00149 D10 0.01035 0.01263 -0.03144 -0.07516 -0.00374 D11 0.00111 0.00056 0.00224 -0.00229 0.00054 D12 0.00399 -0.00264 0.02618 0.01427 -0.00438 D13 0.00086 0.00893 0.00763 -0.02274 0.00614 B6 B7 B8 B9 B10 B6 0.39411 B7 0.00130 0.38814 B8 -0.00236 -0.00300 0.16030 B9 0.00245 0.00173 -0.08790 0.25015 B10 0.00278 0.00281 -0.01208 0.04569 0.66341 B11 0.00106 0.00031 0.00595 -0.00160 0.01269 B12 -0.00316 0.00038 -0.00254 -0.02929 0.05581 B13 -0.00030 -0.00111 -0.00415 0.00384 0.00787 B14 0.00014 0.00037 -0.00081 0.00653 0.00171 B15 -0.00038 0.00024 0.00377 -0.00521 0.00977 A1 -0.00313 0.00163 -0.00403 -0.00865 0.00084 A2 0.00130 0.00876 0.00074 -0.01109 -0.00855 A3 0.02730 -0.01806 0.01859 0.08024 -0.03613 A4 -0.02220 0.00388 -0.00222 0.00116 -0.01833 A5 -0.00034 -0.00316 -0.00259 0.00767 -0.02107 A6 0.00013 0.00084 0.00053 -0.00519 -0.00371 A7 -0.03060 0.00341 1.13501 -0.52948 -0.12187 A8 0.04055 -0.00279 -1.08688 1.03261 0.19214 A9 0.00106 -0.00759 0.03977 0.53607 0.20165 A10 0.00000 0.00120 0.00100 0.03568 -0.02194 A11 0.01610 0.00421 0.01900 0.09164 0.17163 A12 -0.00021 0.00050 -0.00154 0.00582 0.03845 A13 -0.00067 0.00077 -0.00175 -0.00800 -0.00821 A14 0.00242 -0.00018 0.00030 -0.01091 -0.00307 D1 -0.00397 -0.00110 -0.00319 0.01130 0.01793 D2 -0.00418 -0.00272 -0.00322 0.01502 -0.00079 D3 0.00846 0.00028 0.00372 -0.03597 0.00488 D4 -0.00915 -0.00119 -0.00346 0.02353 0.00595 D5 0.00008 0.00591 0.00025 0.00101 -0.00018 D6 0.00178 -0.00290 -0.10870 0.11673 0.07126 D7 -0.00864 -0.00111 0.12169 0.12572 -0.08662 D8 -0.02101 -0.00224 -0.01296 -0.00080 -0.04561 D9 0.00048 -0.00087 -0.00397 -0.00072 0.03800 D10 -0.01170 -0.00384 0.02062 0.21984 0.10120 D11 -0.00120 0.00043 0.00672 -0.00828 0.00166 D12 0.00290 0.00106 0.00472 0.00157 -0.03360 D13 -0.00520 -0.00029 -0.00740 0.00811 -0.00375 B11 B12 B13 B14 B15 B11 0.39678 B12 0.00058 0.51663 B13 0.00118 0.00616 0.38652 B14 -0.00117 0.00012 0.00181 0.39079 B15 -0.00052 0.00912 0.00075 0.00871 0.37523 A1 0.00144 0.02331 -0.00090 -0.00144 0.00402 A2 -0.00553 0.00600 0.00139 -0.00243 0.00275 A3 -0.01807 -0.08887 0.00721 0.00588 -0.00265 A4 0.00130 0.00265 -0.00136 0.00032 -0.00026 A5 -0.00048 0.00263 -0.00048 -0.00002 0.00144 A6 0.00013 0.00006 -0.00028 -0.00063 0.00151 A7 0.01532 -0.03670 0.01613 0.00754 -0.00313 A8 -0.01315 -0.11799 -0.01513 0.02238 0.00020 A9 0.02709 -0.08380 -0.00845 0.03803 -0.00942 A10 -0.01203 0.00976 -0.00242 0.00032 0.00087 A11 -0.01728 0.02404 -0.01794 0.02040 -0.02090 A12 0.00345 -0.04151 0.00198 0.00114 -0.00404 A13 -0.00109 0.04501 -0.00165 0.00006 -0.01116 A14 0.00089 0.04465 0.00516 -0.01754 -0.00060 D1 -0.00004 0.02370 0.00076 0.00131 0.00081 D2 0.00576 0.03823 -0.00256 0.00054 0.00147 D3 0.00020 -0.00814 -0.00137 -0.00014 -0.00039 D4 0.00278 0.00310 -0.00092 0.00092 -0.00082 D5 0.00128 -0.00214 -0.00030 0.00036 -0.00041 D6 -0.07097 0.02625 -0.01038 0.00209 0.01101 D7 0.09022 -0.05739 0.00633 0.01279 -0.00545 D8 -0.00442 0.09044 -0.01315 -0.00395 0.01713 D9 -0.00105 -0.00358 0.00336 0.00041 -0.00016 D10 0.02391 0.02988 -0.00052 0.01351 0.01211 D11 -0.00112 -0.00803 -0.00569 0.00012 0.00031 D12 -0.00943 -0.00967 0.00246 0.00774 0.01400 D13 0.00750 0.01153 -0.00383 -0.01414 -0.00474 A1 A2 A3 A4 A5 A1 0.26240 A2 0.11580 0.28637 A3 -0.08045 -0.01829 0.82258 A4 -0.00138 -0.00081 -0.03034 0.26858 A5 -0.00636 -0.00562 0.03080 0.09591 0.26733 A6 0.00456 0.02342 0.13813 -0.02088 0.00751 A7 -0.00966 0.02521 0.09836 0.01882 0.00702 A8 -0.10991 -0.07880 0.69366 -0.02042 -0.00472 A9 -0.08970 -0.06567 0.51876 -0.01029 -0.01546 A10 -0.00278 -0.00384 0.00748 -0.00726 -0.00062 A11 -0.02373 0.00956 0.16371 -0.01046 -0.00602 A12 -0.00089 0.00126 0.00831 -0.00097 0.00056 A13 -0.00079 -0.00252 -0.01952 -0.00011 -0.00071 A14 0.00004 0.00116 0.00749 -0.00136 -0.00111 D1 -0.02914 -0.06094 -0.06908 -0.00047 0.00451 D2 0.04124 -0.03244 -0.15020 -0.00021 -0.00085 D3 0.00309 0.00231 -0.01011 -0.01070 -0.04804 D4 -0.00539 -0.00192 0.00268 0.04745 0.01646 D5 0.00438 -0.01078 -0.02822 -0.00500 0.00404 D6 -0.00061 -0.01683 -0.07746 0.00179 -0.00311 D7 -0.03754 -0.05027 0.28535 -0.02384 0.02182 D8 0.03123 -0.05193 -0.35027 0.01108 0.00511 D9 -0.00073 -0.00212 0.00441 -0.00244 -0.00129 D10 -0.03114 -0.05412 0.04248 -0.00570 -0.00400 D11 0.00076 0.00082 -0.00165 0.00120 0.00029 D12 -0.00809 0.00104 0.02097 -0.00068 0.00154 D13 0.01172 -0.00455 -0.08746 0.00226 -0.00056 A6 A7 A8 A9 A10 A6 0.29793 A7 0.00144 11.95373 A8 -0.00994 -11.79817 14.87761 A9 -0.01351 -0.06529 2.78451 3.26208 A10 -0.00142 -0.04435 0.07945 0.07440 0.19732 A11 -0.00363 0.17822 0.35943 0.79417 0.00676 A12 0.00060 -0.00677 0.02009 0.00522 -0.00598 A13 0.00080 0.01688 -0.07966 -0.09663 -0.00098 A14 -0.00080 0.01026 -0.05682 -0.03932 -0.00239 D1 0.00013 -0.04369 -0.03437 0.02458 -0.00171 D2 0.00135 -0.01425 -0.13446 -0.02245 -0.00129 D3 -0.00852 -0.01224 0.04915 -0.01704 -0.00876 D4 -0.00453 -0.00500 -0.01967 0.03601 -0.00570 D5 -0.02685 0.00388 0.00407 0.00882 0.00041 D6 -0.00037 -0.70053 0.86945 -0.01343 0.10536 D7 -0.00505 0.74128 0.39207 1.24474 -0.07178 D8 0.00472 0.09915 -0.36316 -0.26657 0.04667 D9 0.00042 -0.12174 0.18493 0.00982 -0.00245 D10 -0.00507 -0.04254 1.29736 1.35551 0.00549 D11 -0.00028 -0.03402 0.02454 -0.01431 -0.02649 D12 0.00172 0.03750 -0.03042 -0.08646 -0.00038 D13 -0.00013 -0.03467 0.01726 -0.04586 0.00400 A11 A12 A13 A14 D1 A11 0.81904 A12 0.14687 0.29849 A13 -0.01422 0.00541 0.26262 A14 -0.01499 -0.02215 0.09025 0.26328 D1 0.01217 0.00067 -0.00321 -0.00042 0.16853 D2 -0.07274 -0.00353 0.00358 -0.00242 0.10285 D3 -0.00369 -0.00105 0.00173 0.00249 0.00241 D4 0.00762 -0.00007 -0.00227 -0.00193 0.00023 D5 0.00024 0.00038 -0.00014 -0.00064 0.01721 D6 0.00039 -0.01590 0.02014 -0.01394 -0.00898 D7 0.05452 0.01784 -0.04118 -0.02820 0.01556 D8 -0.32115 -0.03356 0.03470 -0.04630 0.04600 D9 -0.00100 0.01754 0.00118 -0.00039 -0.00346 D10 0.18911 -0.02738 -0.01919 -0.05929 0.02925 D11 0.02752 0.02699 -0.00386 0.00435 -0.00062 D12 -0.07131 0.00655 -0.02318 -0.05120 0.00618 D13 -0.06518 0.00545 0.05719 0.01367 -0.01020 D2 D3 D4 D5 D6 D2 0.23250 D3 -0.00188 0.15246 D4 -0.00356 -0.03226 0.13699 D5 0.03631 -0.02010 -0.01550 0.09872 D6 0.02144 0.00379 -0.00561 0.00352 2.69932 D7 0.10779 -0.10061 -0.04610 -0.00276 -2.54575 D8 0.21193 -0.00386 0.00073 -0.00494 0.63142 D9 0.00090 -0.00079 -0.00401 -0.00141 0.38421 D10 0.05738 -0.00605 0.01306 0.00225 0.16979 D11 0.00114 0.00006 -0.00024 -0.00167 0.01552 D12 -0.00686 0.00162 0.00041 0.00023 0.00006 D13 0.02731 -0.00053 -0.00262 -0.00123 0.02037 D7 D8 D9 D10 D11 D7 3.55935 D8 -0.26513 1.08016 D9 -0.34917 -0.12017 0.27484 D10 0.60839 0.37023 0.03483 1.14242 D11 -0.01590 0.00494 0.00415 -0.06182 0.09916 D12 0.00836 0.02898 -0.00382 0.00756 -0.01622 D13 0.03286 0.17678 0.00458 0.15590 -0.01790 D12 D13 D12 0.15153 D13 -0.05475 0.18847 ANGLE THETA= 119.73218 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 83 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05004 -0.00004 0.00000 -0.00011 -0.00011 2.04992 B2 2.05081 -0.00097 0.00000 -0.00240 -0.00240 2.04840 B3 2.84966 0.00000 0.00000 0.00000 0.00000 2.84966 B4 2.48744 -0.00009 0.00000 -0.00034 -0.00034 2.48710 B5 2.02885 -0.00060 0.00000 -0.00137 -0.00137 2.02748 B6 2.02786 0.00053 0.00000 0.00123 0.00123 2.02909 B7 2.03354 0.00017 0.00000 0.00036 0.00036 2.03389 B8 6.97014 0.00053 0.00000 0.00104 0.00104 6.97118 B9 5.96553 -0.00004 0.00000 -0.00017 -0.00017 5.96535 B10 2.48707 -0.00008 0.00000 0.00017 0.00017 2.48724 B11 2.02907 -0.00070 0.00000 -0.00158 -0.00158 2.02748 B12 2.84959 -0.00003 0.00000 0.00003 0.00003 2.84963 B13 2.03374 0.00008 0.00000 0.00016 0.00016 2.03390 B14 2.04975 0.00006 0.00000 0.00016 0.00016 2.04991 B15 2.04911 -0.00028 0.00000 -0.00073 -0.00073 2.04838 A1 1.88115 0.00001 0.00000 0.00033 0.00033 1.88148 A2 1.92618 0.00001 0.00000 0.00006 0.00006 1.92624 A3 2.16277 0.00001 0.00000 -0.00003 -0.00003 2.16274 A4 2.12514 0.00007 0.00000 0.00030 0.00030 2.12544 A5 2.12832 0.00004 0.00000 0.00018 0.00018 2.12850 A6 2.02748 0.00000 0.00000 0.00004 0.00004 2.02751 A7 1.70351 0.00068 0.00000 0.00023 0.00023 1.70374 A8 1.43074 -0.00027 0.00000 -0.00006 -0.00006 1.43068 A9 1.43067 0.00005 0.00000 0.00001 0.00001 1.43068 A10 1.34293 0.00003 0.00000 0.00011 0.00011 1.34305 A11 2.16293 -0.00010 0.00000 -0.00023 -0.00023 2.16270 A12 2.09088 0.00004 0.00000 0.00009 0.00009 2.09097 A13 1.92429 -0.00002 0.00000 -0.00012 -0.00012 1.92417 A14 1.92631 -0.00001 0.00000 -0.00002 -0.00002 1.92629 D1 2.10170 0.00010 0.00000 0.00086 0.00086 2.10257 D2 0.54444 -0.00004 0.00000 -0.00045 -0.00045 0.54398 D3 -0.05242 0.00003 0.00000 0.00037 0.00037 -0.05205 D4 3.08274 0.00001 0.00000 0.00011 0.00011 3.08284 D5 3.07409 0.00002 0.00000 0.00020 0.00020 3.07429 D6 1.13041 -0.00001 0.00000 0.00022 0.00022 1.13063 D7 1.15493 0.00011 0.00000 0.00026 0.00026 1.15519 D8 -0.93506 -0.00006 0.00000 -0.00015 -0.00015 -0.93521 D9 1.25264 0.00003 0.00000 0.00005 0.00005 1.25269 D10 1.15513 0.00006 0.00000 0.00004 0.00004 1.15517 D11 -1.91693 0.00002 0.00000 0.00013 0.00013 -1.91680 D12 -3.66247 -0.00003 0.00000 -0.00018 -0.00018 -3.66266 D13 0.54394 -0.00001 0.00000 0.00023 0.00023 0.54417 Item Value Threshold Pt 67 Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in energy=-3.152482D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084773( 1) 3 3 H 1 1.083969( 2) 2 107.801( 16) 4 4 C 1 1.507974( 3) 3 110.365( 17) 2 120.468( 30) 0 5 5 C 4 1.316119( 4) 1 123.916( 18) 3 31.168( 31) 0 6 6 H 5 1.072896( 5) 4 121.779( 19) 1 -2.982( 32) 0 7 7 H 5 1.073749( 6) 4 121.954( 20) 1 176.634( 33) 0 8 8 H 4 1.076291( 7) 1 116.168( 21) 5 176.144( 34) 0 9 9 H 5 3.688987( 8) 4 97.617( 22) 1 64.780( 35) 0 10 10 C 5 3.156730( 9) 4 81.972( 23) 1 66.187( 36) 0 11 11 C 10 1.316190( 10) 5 81.972( 24) 4 -53.584( 37) 0 12 12 H 10 1.072898( 11) 5 76.951( 25) 4 71.774( 38) 0 13 13 C 11 1.507957( 12) 10 123.913( 26) 5 66.186( 39) 0 14 14 H 11 1.076291( 13) 10 119.804( 27) 5 -109.824( 40) 0 15 15 H 13 1.084763( 14) 11 110.247( 28) 10 -209.855( 41) 0 16 16 H 13 1.083958( 15) 11 110.368( 29) 10 31.179( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084773 3 1 0 1.032074 0.000000 -0.331377 4 6 0 -0.718799 1.218496 -0.522092 5 6 0 -0.434023 1.805578 -1.665074 6 1 0 0.375215 1.471887 -2.285468 7 1 0 -1.001053 2.640338 -2.031938 8 1 0 -1.548086 1.569322 0.067490 9 1 0 -1.388264 -0.974734 -3.893955 10 6 0 -1.506893 -0.926070 -2.827826 11 6 0 -0.606400 -1.418160 -2.003619 12 1 0 -2.398499 -0.447991 -2.470630 13 6 0 -0.691860 -1.309807 -0.501989 14 1 0 0.284437 -1.876897 -2.396522 15 1 0 -0.206571 -2.160721 -0.035994 16 1 0 -1.727657 -1.303414 -0.182538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084773 0.000000 3 H 1.083969 1.752329 0.000000 4 C 1.507974 2.140893 2.141650 0.000000 5 C 2.494185 3.318154 2.681101 1.316119 0.000000 6 H 2.744194 3.696723 2.533059 2.090590 1.072896 7 H 3.478830 4.205636 3.741243 2.093068 1.073749 8 H 2.205424 2.427798 3.046160 1.076291 2.073338 9 H 4.247384 5.259764 4.415893 4.077732 3.688987 10 C 3.335405 4.293805 3.679160 3.246022 3.156730 11 C 2.528515 3.452110 2.737182 3.026468 3.246046 12 H 3.472392 4.312121 4.067670 3.065187 3.096234 13 C 1.564052 2.170733 2.171786 2.528527 3.335397 14 H 3.057281 3.965232 2.889036 3.755187 3.822542 15 H 2.170871 2.442847 2.508029 3.452213 4.293852 16 H 2.171867 2.507940 3.055676 2.737356 3.679298 6 7 8 9 10 6 H 0.000000 7 H 1.823093 0.000000 8 H 3.040557 2.419486 0.000000 9 H 3.418047 4.084824 4.710712 0.000000 10 C 3.096236 3.688980 3.822503 1.073812 0.000000 11 C 3.065187 4.077739 3.755171 2.093158 1.316190 12 H 3.378418 3.418052 3.351836 1.823153 1.072898 13 C 3.472358 4.247351 3.057256 3.478891 2.494203 14 H 3.351854 4.710713 4.615833 2.419531 2.073393 15 H 4.312128 5.259768 3.965298 4.205571 3.318061 16 H 4.067761 4.416040 2.889182 3.741368 2.681170 11 12 13 14 15 11 C 0.000000 12 H 2.090681 0.000000 13 C 1.507957 2.744247 0.000000 14 H 1.076291 3.040627 2.205448 0.000000 15 H 2.140750 3.696681 1.084763 2.427703 0.000000 16 H 2.141663 2.533207 1.083958 3.046166 1.752186 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8007 H2-C1-C4=110.2563 H3-C1-C4=110.3652 C1-C4-C5=123.916 C4-C5-H6=121.7787 C4-C5-H7=121.9542 H6-C5-H7=116.266 C1-C4-H8=116.1678 C5-C4-H8=119.8048 C4-C5-H9= 97.617 H6-C5-H9= 67.1278 H7-C5-H9=104.0574 C4-C5-C10= 81.972 H6-C5-C10= 76.9512 H7-C5-C10=111.5559 H9-C5-C10= 15.7078 C5-C10-C11= 81.9722 C5-C10-H12= 76.9511 C11-C10-H12=121.7812 C10-C11-C13=123.9135 C10-C11-H14=119.8039 C13-C11-H14=116.1712 C11-C13-H15=110.2467 C11-C13-H16=110.3681 H15-C13-H16=107.7893 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749354 1.184145 0.223605 2 1 0 1.215330 2.101324 -0.120462 3 1 0 0.791602 1.177070 1.306727 4 6 0 1.475070 -0.012620 -0.337710 5 6 0 1.554679 -1.175941 0.272631 6 1 0 1.137554 -1.331585 1.248790 7 1 0 2.034556 -2.023326 -0.179688 8 1 0 1.890540 0.103719 -1.323738 9 1 0 -2.034424 -2.023491 0.179741 10 6 0 -1.554598 -1.176037 -0.272655 11 6 0 -1.475063 -0.012654 0.337732 12 1 0 -1.137462 -1.331690 -1.248811 13 6 0 -0.749399 1.184111 -0.223606 14 1 0 -1.890556 0.103634 1.323757 15 1 0 -1.215612 2.101174 0.120418 16 1 0 -0.791777 1.177152 -1.306713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7537941 3.1189980 2.1369424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0422786831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686560831 A.U. after 8 cycles Convg = 0.4307D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659709 0.000041242 -0.001341220 2 1 0.000242108 -0.000003292 -0.000115850 3 1 0.000000144 -0.000046316 -0.000280241 4 6 0.000487381 0.000909118 0.000893887 5 6 0.000904394 0.004055195 0.002569567 6 1 0.000095841 0.000475317 0.000159765 7 1 0.000087215 0.000415993 0.000395133 8 1 0.000025858 -0.000053035 0.000129766 9 1 -0.000009203 -0.000568114 -0.000071480 10 6 -0.000547375 -0.004582417 -0.001669955 11 6 -0.000328978 -0.001290528 -0.000181459 12 1 -0.000122744 -0.000422911 -0.000258576 13 6 -0.001183997 0.000831990 -0.000334465 14 1 0.000048027 -0.000076341 0.000112026 15 1 -0.000232688 0.000045950 0.000083379 16 1 -0.000125691 0.000268149 -0.000090278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582417 RMS 0.001095469 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000116( 1) 3 H 1 0.000086( 2) 2 -0.000496( 16) 4 C 1 -0.000165( 3) 3 -0.000449( 17) 2 0.000006( 30) 0 5 C 4 -0.001304( 4) 1 -0.006343( 18) 3 -0.000884( 31) 0 6 H 5 -0.000168( 5) 4 0.000435( 19) 1 -0.000744( 32) 0 7 H 5 0.000142( 6) 4 -0.000512( 20) 1 0.000866( 33) 0 8 H 4 0.000034( 7) 1 -0.000261( 21) 5 0.000096( 34) 0 9 H 5 0.000474( 8) 4 -0.001801( 22) 1 -0.001324( 35) 0 10 C 5 0.006231( 9) 4 0.000277( 23) 1 0.000063( 36) 0 11 C 10 -0.001422( 10) 5 -0.000316( 24) 4 0.008455( 37) 0 12 H 10 -0.000173( 11) 5 0.000966( 25) 4 0.000128( 38) 0 13 C 11 -0.000170( 12) 10 -0.006105( 26) 5 -0.001101( 39) 0 14 H 11 0.000031( 13) 10 0.000272( 27) 5 -0.000076( 40) 0 15 H 13 -0.000104( 14) 11 0.000296( 28) 10 -0.000341( 41) 0 16 H 13 0.000095( 15) 11 -0.000211( 29) 10 -0.000530( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008454940 RMS 0.002198272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 67 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38368 B2 0.00729 0.36463 B3 0.00648 0.01117 0.50805 B4 0.00411 0.00679 0.05924 0.72857 B5 0.00046 -0.00240 0.00052 0.01585 0.39850 B6 0.00108 -0.00038 0.00062 0.00853 0.00428 B7 0.00092 -0.00005 0.00785 0.00539 0.00113 B8 -0.00139 -0.00310 0.00404 0.00763 -0.00171 B9 0.00480 0.00634 -0.03268 -0.01053 -0.01277 B10 0.00012 -0.00339 -0.01370 0.01483 -0.00288 B11 -0.00168 -0.00320 -0.00369 0.00902 -0.00248 B12 -0.00288 0.00213 -0.03927 -0.01796 -0.00141 B13 -0.00006 -0.00015 0.00144 0.00215 0.00039 B14 0.00396 0.00105 -0.00608 -0.00129 0.00051 B15 -0.00874 -0.00548 0.00798 0.00333 -0.00082 A1 0.00345 0.02244 -0.02230 -0.02598 0.00012 A2 -0.01235 0.01556 0.01582 -0.00109 0.00595 A3 0.02275 -0.00486 0.07571 0.16949 -0.00833 A4 -0.00129 0.00177 -0.00128 0.01289 0.00248 A5 0.00175 -0.00060 0.01050 0.00984 -0.02181 A6 -0.00096 0.00362 0.04184 -0.04138 -0.00633 A7 0.00703 -0.01064 0.01912 0.02871 -0.01835 A8 0.02037 0.00636 -0.08371 0.15447 0.01909 A9 0.01037 -0.00942 -0.12092 -0.00491 -0.02590 A10 0.00161 0.00342 0.00720 0.00167 0.00154 A11 0.00595 0.00134 -0.07622 -0.01101 0.00142 A12 0.00114 -0.00121 -0.00093 0.00058 0.00106 A13 0.00300 0.00040 0.01531 -0.00086 0.00113 A14 -0.00186 0.00294 0.00291 0.00452 -0.00070 D1 0.00639 -0.00706 0.01072 -0.05359 -0.00578 D2 -0.00836 0.00664 -0.00059 -0.04877 -0.00556 D3 -0.00050 0.00099 -0.01025 0.00444 0.01065 D4 -0.00029 -0.00173 0.00541 -0.00007 -0.00474 D5 -0.00043 -0.00031 -0.00376 0.01174 0.00171 D6 0.00123 0.00505 -0.00207 0.00795 -0.00249 D7 0.00352 0.00410 0.03428 0.02632 -0.01727 D8 -0.00680 0.00584 0.06441 -0.11970 -0.00779 D9 -0.00130 -0.00018 -0.00383 0.00822 0.00030 D10 0.00937 -0.00660 -0.03189 -0.08202 -0.01578 D11 0.00107 -0.00032 0.00222 -0.00255 -0.00001 D12 0.00450 0.00730 0.02640 0.01743 0.00183 D13 0.00011 -0.00562 0.00731 -0.02715 -0.00295 B6 B7 B8 B9 B10 B6 0.39454 B7 0.00108 0.38797 B8 0.00051 -0.00251 0.16609 B9 -0.00302 0.00027 -0.09522 0.25606 B10 0.01603 0.00677 0.00265 0.03795 0.66558 B11 0.00141 0.00087 0.00319 0.00505 -0.00456 B12 0.00124 0.00171 0.00229 -0.03173 0.05619 B13 0.00045 -0.00093 -0.00298 0.00269 0.00978 B14 -0.00048 0.00015 -0.00123 0.00630 0.00311 B15 -0.00082 0.00030 0.00196 -0.00208 0.00245 A1 -0.00134 0.00217 -0.00210 -0.00957 0.00081 A2 -0.00353 0.00732 -0.00470 -0.00814 -0.00966 A3 0.00732 -0.02407 -0.00338 0.09133 -0.03794 A4 -0.02170 0.00399 -0.00138 0.00026 -0.01671 A5 0.00069 -0.00292 -0.00098 0.00605 -0.01833 A6 0.00047 0.00094 0.00095 -0.00548 -0.00344 A7 -0.00498 0.00762 1.18748 -0.59664 0.01412 A8 -0.00650 -0.01349 -1.16259 1.11098 0.05596 A9 0.00246 -0.00724 0.04183 0.53415 0.20468 A10 0.00090 0.00147 0.00195 0.03527 -0.02207 A11 0.00091 -0.00039 0.00252 0.09960 0.17148 A12 -0.00060 0.00038 -0.00196 0.00600 0.03850 A13 -0.00015 0.00094 -0.00127 -0.00810 -0.00865 A14 0.00053 -0.00075 -0.00182 -0.00977 -0.00348 D1 0.00395 0.00119 0.00613 0.00557 0.02201 D2 0.00148 -0.00104 0.00315 0.01156 0.00050 D3 0.00916 0.00048 0.00455 -0.03650 0.00528 D4 -0.00811 -0.00088 -0.00236 0.02305 0.00579 D5 -0.00052 0.00573 -0.00038 0.00129 -0.00011 D6 0.00073 -0.00293 -0.11187 0.12170 0.06011 D7 -0.00519 -0.00038 0.12765 0.11911 -0.07446 D8 0.00071 0.00427 0.01104 -0.01313 -0.04296 D9 0.00151 -0.00055 -0.00289 -0.00117 0.03776 D10 -0.00126 -0.00077 0.03257 0.21299 0.10482 D11 -0.00072 0.00057 0.00725 -0.00857 0.00176 D12 -0.00248 -0.00053 -0.00134 0.00490 -0.03493 D13 0.00267 0.00206 0.00143 0.00338 -0.00213 B11 B12 B13 B14 B15 B11 0.39514 B12 -0.00518 0.51665 B13 0.00032 0.00678 0.38673 B14 -0.00025 0.00061 0.00180 0.39065 B15 -0.00044 0.00669 0.00030 0.00903 0.37559 A1 -0.00092 0.02325 -0.00066 -0.00123 0.00304 A2 0.00075 0.00576 0.00068 -0.00292 0.00543 A3 0.00806 -0.08896 0.00440 0.00370 0.00836 A4 0.00075 0.00318 -0.00121 0.00030 -0.00056 A5 -0.00164 0.00351 -0.00019 -0.00004 0.00083 A6 -0.00031 0.00014 -0.00022 -0.00061 0.00132 A7 -0.00899 0.00791 0.02676 0.00358 -0.01932 A8 0.03931 -0.16212 -0.02867 0.02391 0.02819 A9 0.02547 -0.08283 -0.00810 0.03803 -0.01023 A10 -0.01322 0.00969 -0.00231 0.00043 0.00037 A11 0.00268 0.02438 -0.02001 0.01868 -0.01254 A12 0.00397 -0.04148 0.00193 0.00109 -0.00383 A13 -0.00180 0.04485 -0.00160 0.00014 -0.01144 A14 0.00335 0.04456 0.00488 -0.01773 0.00045 D1 -0.01016 0.02485 0.00205 0.00200 -0.00361 D2 -0.00159 0.03851 -0.00172 0.00112 -0.00166 D3 -0.00069 -0.00802 -0.00125 -0.00008 -0.00078 D4 0.00140 0.00302 -0.00079 0.00104 -0.00139 D5 0.00207 -0.00210 -0.00037 0.00029 -0.00009 D6 -0.07035 0.02256 -0.01111 0.00253 0.01177 D7 0.08651 -0.05343 0.00744 0.01257 -0.00754 D8 -0.03278 0.09076 -0.01006 -0.00161 0.00515 D9 -0.00242 -0.00369 0.00348 0.00053 -0.00072 D10 0.01045 0.03082 0.00109 0.01451 0.00631 D11 -0.00175 -0.00801 -0.00562 0.00016 0.00005 D12 -0.00246 -0.00997 0.00166 0.00719 0.01698 D13 -0.00273 0.01187 -0.00267 -0.01333 -0.00910 A1 A2 A3 A4 A5 A1 0.26236 A2 0.11577 0.28689 A3 -0.08020 -0.01715 0.82308 A4 -0.00117 -0.00141 -0.03273 0.26870 A5 -0.00601 -0.00664 0.02677 0.09612 0.26773 A6 0.00459 0.02331 0.13777 -0.02083 0.00760 A7 0.00825 -0.02496 -0.10442 0.02647 0.02171 A8 -0.12732 -0.02803 0.89436 -0.03056 -0.02361 A9 -0.08933 -0.06681 0.51434 -0.01002 -0.01497 A10 -0.00282 -0.00382 0.00777 -0.00715 -0.00046 A11 -0.02338 0.00999 0.16225 -0.01223 -0.00900 A12 -0.00087 0.00125 0.00820 -0.00102 0.00048 A13 -0.00087 -0.00237 -0.01881 -0.00007 -0.00064 A14 0.00003 0.00135 0.00790 -0.00160 -0.00151 D1 -0.02878 -0.06262 -0.07437 0.00059 0.00635 D2 0.04128 -0.03304 -0.15152 0.00049 0.00034 D3 0.00313 0.00215 -0.01064 -0.01061 -0.04788 D4 -0.00543 -0.00189 0.00304 0.04757 0.01666 D5 0.00440 -0.01080 -0.02840 -0.00507 0.00393 D6 -0.00210 -0.01274 -0.06071 0.00128 -0.00411 D7 -0.03596 -0.05479 0.26734 -0.02302 0.02336 D8 0.03105 -0.05342 -0.35184 0.01370 0.00954 D9 -0.00079 -0.00206 0.00488 -0.00233 -0.00111 D10 -0.03090 -0.05569 0.03817 -0.00436 -0.00171 D11 0.00076 0.00078 -0.00173 0.00126 0.00039 D12 -0.00814 0.00165 0.02238 -0.00135 0.00039 D13 0.01175 -0.00533 -0.08903 0.00323 0.00110 A6 A7 A8 A9 A10 A6 0.29795 A7 0.00535 12.42913 A8 -0.01419 -12.48830 15.77738 A9 -0.01341 -0.04646 2.76110 3.26268 A10 -0.00141 -0.03556 0.07110 0.07458 0.19729 A11 -0.00388 0.02596 0.50812 0.79092 0.00707 A12 0.00060 -0.01063 0.02379 0.00514 -0.00597 A13 0.00080 0.02140 -0.08333 -0.09656 -0.00102 A14 -0.00084 -0.00933 -0.03704 -0.03976 -0.00237 D1 0.00036 0.04210 -0.12481 0.02667 -0.00159 D2 0.00148 0.04449 -0.19387 -0.02112 -0.00131 D3 -0.00850 -0.00457 0.04101 -0.01685 -0.00874 D4 -0.00452 0.00513 -0.02927 0.03622 -0.00574 D5 -0.02686 -0.00195 0.00962 0.00871 0.00043 D6 -0.00067 -0.72906 0.91585 -0.01476 0.10462 D7 -0.00469 0.79542 0.31901 1.24667 -0.07101 D8 0.00513 0.32063 -0.58347 -0.26169 0.04640 D9 0.00043 -0.11181 0.17564 0.01002 -0.00248 D10 -0.00481 0.06766 1.18390 1.35808 0.00552 D11 -0.00027 -0.02908 0.01958 -0.01420 -0.02650 D12 0.00160 -0.01845 0.02634 -0.08773 -0.00036 D13 0.00004 0.04671 -0.06478 -0.04403 0.00395 A11 A12 A13 A14 D1 A11 0.81652 A12 0.14675 0.29849 A13 -0.01362 0.00543 0.26258 A14 -0.01485 -0.02215 0.09031 0.26335 D1 0.00887 0.00061 -0.00336 -0.00106 0.17262 D2 -0.07322 -0.00352 0.00341 -0.00265 0.10481 D3 -0.00403 -0.00106 0.00172 0.00243 0.00280 D4 0.00799 -0.00005 -0.00232 -0.00192 0.00036 D5 0.00005 0.00037 -0.00011 -0.00065 0.01713 D6 0.01306 -0.01557 0.01973 -0.01234 -0.01579 D7 0.04111 0.01750 -0.04082 -0.02996 0.02348 D8 -0.32035 -0.03346 0.03395 -0.04684 0.05215 D9 -0.00055 0.01756 0.00113 -0.00037 -0.00338 D10 0.18678 -0.02740 -0.01945 -0.05988 0.03359 D11 0.02750 0.02699 -0.00387 0.00433 -0.00046 D12 -0.07073 0.00654 -0.02302 -0.05097 0.00425 D13 -0.06565 0.00547 0.05694 0.01338 -0.00758 D2 D3 D4 D5 D6 D2 0.23320 D3 -0.00169 0.15250 D4 -0.00360 -0.03224 0.13696 D5 0.03632 -0.02011 -0.01548 0.09871 D6 0.01665 0.00318 -0.00646 0.00401 2.70079 D7 0.11308 -0.09990 -0.04523 -0.00327 -2.54927 D8 0.21366 -0.00325 0.00039 -0.00477 0.61319 D9 0.00083 -0.00078 -0.00406 -0.00139 0.38336 D10 0.05921 -0.00564 0.01308 0.00222 0.16091 D11 0.00119 0.00007 -0.00025 -0.00167 0.01512 D12 -0.00758 0.00144 0.00044 0.00022 0.00461 D13 0.02822 -0.00027 -0.00269 -0.00120 0.01372 D7 D8 D9 D10 D11 D7 3.56522 D8 -0.24540 1.08298 D9 -0.34831 -0.12063 0.27479 D10 0.61841 0.37544 0.03480 1.14676 D11 -0.01545 0.00506 0.00414 -0.06168 0.09916 D12 0.00331 0.02718 -0.00376 0.00574 -0.01627 D13 0.04017 0.17889 0.00446 0.15831 -0.01784 D12 D13 D12 0.15225 D13 -0.05568 0.18963 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.53894 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 83 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04992 0.00000 0.00001 -0.00001 0.00000 2.04993 B2 2.04840 0.00005 0.00023 -0.00012 0.00011 2.04851 B3 2.84966 0.00000 0.00000 0.00001 0.00001 2.84967 B4 2.48710 0.00003 0.00003 0.00005 0.00008 2.48718 B5 2.02748 0.00003 0.00013 -0.00007 0.00006 2.02754 B6 2.02909 -0.00003 -0.00012 0.00006 -0.00006 2.02903 B7 2.03389 -0.00001 -0.00003 0.00003 -0.00001 2.03389 B8 6.97118 -0.00007 -0.00012 -0.00002 -0.00014 6.97104 B9 5.96535 0.00003 0.00000 0.00007 0.00007 5.96542 B10 2.48724 -0.00006 -0.00002 -0.00018 -0.00020 2.48704 B11 2.02748 0.00004 0.00015 -0.00009 0.00006 2.02754 B12 2.84963 0.00000 0.00000 -0.00003 -0.00003 2.84960 B13 2.03390 -0.00001 -0.00002 0.00000 -0.00001 2.03388 B14 2.04991 0.00000 -0.00002 0.00001 0.00000 2.04990 B15 2.04838 0.00002 0.00007 -0.00003 0.00004 2.04843 A1 1.88148 -0.00002 -0.00003 -0.00010 -0.00013 1.88135 A2 1.92624 0.00002 -0.00001 0.00007 0.00006 1.92630 A3 2.16274 0.00001 0.00000 0.00000 0.00001 2.16275 A4 2.12544 -0.00001 -0.00003 0.00001 -0.00002 2.12542 A5 2.12850 -0.00001 -0.00002 -0.00003 -0.00005 2.12845 A6 2.02751 0.00000 0.00000 -0.00001 -0.00002 2.02750 A7 1.70374 -0.00008 -0.00002 0.00002 0.00000 1.70374 A8 1.43068 0.00005 0.00001 0.00002 0.00002 1.43070 A9 1.43068 -0.00001 0.00000 -0.00004 -0.00004 1.43065 A10 1.34305 -0.00001 -0.00001 -0.00007 -0.00008 1.34297 A11 2.16270 0.00005 0.00002 0.00011 0.00014 2.16284 A12 2.09097 0.00000 -0.00001 0.00000 -0.00001 2.09096 A13 1.92417 0.00001 0.00001 0.00006 0.00007 1.92424 A14 1.92629 0.00001 0.00000 0.00006 0.00006 1.92635 D1 2.10257 -0.00006 -0.00008 -0.00027 -0.00035 2.10222 D2 0.54398 -0.00002 0.00005 0.00005 0.00009 0.54408 D3 -0.05205 -0.00001 -0.00004 -0.00007 -0.00011 -0.05216 D4 3.08284 -0.00001 -0.00001 -0.00011 -0.00012 3.08273 D5 3.07429 0.00000 -0.00002 -0.00002 -0.00004 3.07424 D6 1.13063 0.00000 -0.00002 -0.00005 -0.00007 1.13056 D7 1.15519 -0.00002 -0.00002 -0.00005 -0.00007 1.15511 D8 -0.93521 0.00000 0.00001 0.00002 0.00004 -0.93518 D9 1.25269 -0.00001 -0.00001 -0.00001 -0.00002 1.25267 D10 1.15517 -0.00002 0.00000 0.00005 0.00005 1.15521 D11 -1.91680 -0.00001 -0.00001 -0.00006 -0.00007 -1.91687 D12 -3.66266 0.00004 0.00002 0.00012 0.00014 -3.66251 D13 0.54417 -0.00007 -0.00002 -0.00033 -0.00035 0.54382 Item Value Threshold Pt 67 Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in energy=-6.449467D-08 Optimization completed. -- Optimized point # 67 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0848 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0001 ! ! B3 1.508 -DE/DX = -0.0002 ! ! B4 1.3162 -DE/DX = -0.0013 ! ! B5 1.0729 -DE/DX = -0.0002 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0763 -DE/DX = 0.0 ! ! B8 3.6889 -DE/DX = 0.0005 ! ! B9 3.1568 -DE/DX = 0.0062 ! ! B10 1.3161 -DE/DX = -0.0014 ! ! B11 1.0729 -DE/DX = -0.0002 ! ! B12 1.5079 -DE/DX = -0.0002 ! ! B13 1.0763 -DE/DX = 0.0 ! ! B14 1.0848 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.7933 -DE/DX = -0.0005 ! ! A2 110.3689 -DE/DX = -0.0004 ! ! A3 123.9163 -DE/DX = -0.0063 ! ! A4 121.7777 -DE/DX = 0.0004 ! ! A5 121.9515 -DE/DX = -0.0005 ! ! A6 116.1669 -DE/DX = -0.0003 ! ! A7 97.6169 -DE/DX = -0.0018 ! ! A8 81.9733 -DE/DX = 0.0003 ! ! A9 81.97 -DE/DX = -0.0003 ! ! A10 76.9464 -DE/DX = 0.001 ! ! A11 123.9213 -DE/DX = -0.0061 ! ! A12 119.8035 -DE/DX = 0.0003 ! ! A13 110.2507 -DE/DX = 0.0003 ! ! A14 110.3715 -DE/DX = -0.0002 ! ! D1 120.4483 -DE/DX = 0.0 ! ! D2 31.1732 -DE/DX = -0.0009 ! ! D3 -2.9884 -DE/DX = -0.0007 ! ! D4 176.6272 -DE/DX = 0.0009 ! ! D5 176.1411 -DE/DX = 0.0001 ! ! D6 64.7765 -DE/DX = -0.0013 ! ! D7 66.183 -DE/DX = 0.0001 ! ! D8 -53.5817 -DE/DX = 0.0085 ! ! D9 71.7728 -DE/DX = 0.0001 ! ! D10 66.1889 -DE/DX = -0.0011 ! ! D11 -109.8286 -DE/DX = -0.0001 ! ! D12 -209.8465 -DE/DX = -0.0003 ! ! D13 31.1586 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.27036 NET REACTION COORDINATE UP TO THIS POINT = 6.69352 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084710( 1) 3 3 H 1 1.084056( 2) 2 107.774( 16) 4 4 C 1 1.508002( 3) 3 110.381( 17) 2 120.367( 30) 0 5 5 C 4 1.316270( 4) 1 123.949( 18) 3 30.818( 31) 0 6 6 H 5 1.073077( 5) 4 121.773( 19) 1 -2.909( 32) 0 7 7 H 5 1.073505( 6) 4 121.944( 20) 1 176.694( 33) 0 8 8 H 4 1.076269( 7) 1 116.144( 21) 5 176.221( 34) 0 9 9 H 5 3.707407( 8) 4 97.249( 22) 1 64.723( 35) 0 10 10 C 5 3.173680( 9) 4 81.731( 23) 1 66.163( 36) 0 11 11 C 10 1.315716( 10) 5 81.726( 24) 4 -53.475( 37) 0 12 12 H 10 1.073119( 11) 5 76.999( 25) 4 71.938( 38) 0 13 13 C 11 1.508014( 12) 10 123.974( 26) 5 66.180( 39) 0 14 14 H 11 1.076331( 13) 10 119.806( 27) 5 -109.929( 40) 0 15 15 H 13 1.084909( 14) 11 110.238( 28) 10 -210.202( 41) 0 16 16 H 13 1.084171( 15) 11 110.372( 29) 10 30.745( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084710 3 1 0 1.032309 0.000000 -0.330931 4 6 0 -0.718274 1.219651 -0.520197 5 6 0 -0.429085 1.813141 -1.658927 6 1 0 0.383318 1.483383 -2.277599 7 1 0 -0.995443 2.648969 -2.023678 8 1 0 -1.550392 1.566656 0.067613 9 1 0 -1.373893 -0.986191 -3.898558 10 6 0 -1.497330 -0.934379 -2.834609 11 6 0 -0.599271 -1.419966 -2.004667 12 1 0 -2.392319 -0.458034 -2.482933 13 6 0 -0.691811 -1.308880 -0.503600 14 1 0 0.295045 -1.877041 -2.391669 15 1 0 -0.209896 -2.159853 -0.033889 16 1 0 -1.729329 -1.298904 -0.189143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084710 0.000000 3 H 1.084056 1.752057 0.000000 4 C 1.508002 2.139905 2.141941 0.000000 5 C 2.494721 3.316495 2.680807 1.316270 0.000000 6 H 2.744962 3.694926 2.532021 2.090818 1.073077 7 H 3.478967 4.203572 3.740883 2.092899 1.073505 8 H 2.205152 2.427470 3.046899 1.076269 2.073409 9 H 4.249578 5.262425 4.414787 4.087652 3.707407 10 C 3.339172 4.298386 3.679747 3.256267 3.173680 11 C 2.528660 3.452489 2.734913 3.030741 3.255992 12 H 3.478209 4.319845 4.070501 3.077236 3.113119 13 C 1.563772 2.171290 2.171537 2.528724 3.339284 14 H 3.054573 3.961760 2.883311 3.757489 3.831282 15 H 2.170293 2.441369 2.509237 3.451955 4.298078 16 H 2.171061 2.510066 3.055144 2.734035 3.679093 6 7 8 9 10 6 H 0.000000 7 H 1.823197 0.000000 8 H 3.040755 2.419270 0.000000 9 H 3.437164 4.107650 4.720031 0.000000 10 C 3.113306 3.708083 3.831564 1.072339 0.000000 11 C 3.077241 4.088220 3.757511 2.091656 1.315716 12 H 3.393438 3.437389 3.363554 1.822124 1.073119 13 C 3.478464 4.250576 3.054857 3.477802 2.494537 14 H 3.363518 4.720756 4.616574 2.418612 2.073021 15 H 4.319642 5.263185 3.961578 4.203337 3.317123 16 H 4.070142 4.414726 2.882599 3.739504 2.680521 11 12 13 14 15 11 C 0.000000 12 H 2.090233 0.000000 13 C 1.508014 2.744708 0.000000 14 H 1.076331 3.040367 2.204880 0.000000 15 H 2.140798 3.695535 1.084909 2.427772 0.000000 16 H 2.141919 2.531421 1.084171 3.046876 1.753287 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7745 H2-C1-C4=110.1792 H3-C1-C4=110.3813 C1-C4-C5=123.949 C4-C5-H6=121.7726 C4-C5-H7=121.9444 H6-C5-H7=116.2819 C1-C4-H8=116.1436 C5-C4-H8=119.8004 C4-C5-H9= 97.2486 H6-C5-H9= 67.2083 H7-C5-H9=104.3701 C4-C5-C10= 81.7314 H6-C5-C10= 77.0097 H7-C5-C10=111.7525 H9-C5-C10= 15.5835 C5-C10-C11= 81.7256 C5-C10-H12= 76.9994 C11-C10-H12=121.7604 C10-C11-C13=123.9737 C10-C11-H14=119.8057 C13-C11-H14=116.1148 C11-C13-H15=110.2378 C11-C13-H16=110.3718 H15-C13-H16=107.8621 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748843 1.182381 -0.224745 2 1 0 -1.215810 2.100274 0.115857 3 1 0 -0.789254 1.172713 -1.308005 4 6 0 -1.477088 -0.011902 0.338654 5 6 0 -1.563356 -1.175169 -0.271210 6 1 0 -1.149091 -1.332901 -1.248451 7 1 0 -2.045736 -2.020015 0.182615 8 1 0 -1.889840 0.106548 1.325548 9 1 0 2.045686 -2.018822 -0.182144 10 6 0 1.563668 -1.174868 0.270969 11 6 0 1.477047 -0.012023 -0.338455 12 1 0 1.149240 -1.332723 1.248167 13 6 0 0.748917 1.182410 0.224805 14 1 0 1.889748 0.106820 -1.325390 15 1 0 1.214475 2.100987 -0.116514 16 1 0 0.788514 1.172145 1.308205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7621176 3.1010562 2.1305323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9173580040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686802267 A.U. after 12 cycles Convg = 0.8055D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823953 0.000177998 -0.001403383 2 1 0.000199563 -0.000169303 -0.000042435 3 1 -0.000043549 0.000016691 -0.000286512 4 6 0.000575102 0.000920219 0.000549201 5 6 0.000928740 0.003621942 0.002679851 6 1 0.000015656 0.000487484 0.000211266 7 1 0.000006476 0.000539391 0.000312773 8 1 -0.000002568 -0.000050358 0.000135016 9 1 0.000131257 -0.000602332 -0.001146445 10 6 -0.001156126 -0.004023942 -0.000824741 11 6 0.000180421 -0.001507582 0.000260439 12 1 -0.000041669 -0.000464233 -0.000288266 13 6 -0.001282422 0.000991807 -0.000139325 14 1 0.000045633 -0.000061950 0.000083949 15 1 -0.000398675 0.000057848 0.000023541 16 1 0.000018208 0.000066319 -0.000124930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023942 RMS 0.001036713 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000042( 1) 3 H 1 0.000046( 2) 2 -0.000409( 16) 4 C 1 -0.000151( 3) 3 -0.000624( 17) 2 0.000330( 30) 0 5 C 4 -0.001651( 4) 1 -0.006728( 18) 3 -0.000623( 31) 0 6 H 5 -0.000260( 5) 4 0.000423( 19) 1 -0.000714( 32) 0 7 H 5 0.000310( 6) 4 -0.000455( 20) 1 0.000847( 33) 0 8 H 4 0.000059( 7) 1 -0.000254( 21) 5 0.000073( 34) 0 9 H 5 0.001114( 8) 4 0.004298( 22) 1 -0.001932( 35) 0 10 C 5 0.005539( 9) 4 -0.006361( 23) 1 0.000861( 36) 0 11 C 10 -0.000748( 10) 5 -0.000328( 24) 4 0.008868( 37) 0 12 H 10 -0.000266( 11) 5 0.000963( 25) 4 0.000125( 38) 0 13 C 11 -0.000055( 12) 10 -0.006300( 26) 5 -0.000660( 39) 0 14 H 11 0.000034( 13) 10 0.000211( 27) 5 -0.000057( 40) 0 15 H 13 -0.000212( 14) 11 0.000274( 28) 10 -0.000608( 41) 0 16 H 13 -0.000053( 15) 11 -0.000223( 29) 10 -0.000144( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008868394 RMS 0.002522921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 68 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38368 B2 0.00729 0.36463 B3 0.00648 0.01117 0.50805 B4 0.00411 0.00679 0.05924 0.72857 B5 0.00046 -0.00240 0.00052 0.01585 0.39850 B6 0.00108 -0.00038 0.00062 0.00853 0.00428 B7 0.00092 -0.00005 0.00785 0.00539 0.00113 B8 -0.00139 -0.00310 0.00404 0.00763 -0.00171 B9 0.00480 0.00634 -0.03268 -0.01053 -0.01277 B10 0.00012 -0.00339 -0.01370 0.01483 -0.00288 B11 -0.00168 -0.00320 -0.00369 0.00902 -0.00248 B12 -0.00288 0.00213 -0.03927 -0.01796 -0.00141 B13 -0.00006 -0.00015 0.00144 0.00215 0.00039 B14 0.00396 0.00105 -0.00608 -0.00129 0.00051 B15 -0.00874 -0.00548 0.00798 0.00333 -0.00082 A1 0.00345 0.02244 -0.02230 -0.02598 0.00012 A2 -0.01235 0.01556 0.01582 -0.00109 0.00595 A3 0.02275 -0.00486 0.07571 0.16949 -0.00833 A4 -0.00129 0.00177 -0.00128 0.01289 0.00248 A5 0.00175 -0.00060 0.01050 0.00984 -0.02181 A6 -0.00096 0.00362 0.04184 -0.04138 -0.00633 A7 0.00703 -0.01064 0.01912 0.02871 -0.01835 A8 0.02037 0.00636 -0.08371 0.15447 0.01909 A9 0.01037 -0.00942 -0.12092 -0.00491 -0.02590 A10 0.00161 0.00342 0.00720 0.00167 0.00154 A11 0.00595 0.00134 -0.07622 -0.01101 0.00142 A12 0.00114 -0.00121 -0.00093 0.00058 0.00106 A13 0.00300 0.00040 0.01531 -0.00086 0.00113 A14 -0.00186 0.00294 0.00291 0.00452 -0.00070 D1 0.00639 -0.00706 0.01072 -0.05359 -0.00578 D2 -0.00836 0.00664 -0.00059 -0.04877 -0.00556 D3 -0.00050 0.00099 -0.01025 0.00444 0.01065 D4 -0.00029 -0.00173 0.00541 -0.00007 -0.00474 D5 -0.00043 -0.00031 -0.00376 0.01174 0.00171 D6 0.00123 0.00505 -0.00207 0.00795 -0.00249 D7 0.00352 0.00410 0.03428 0.02632 -0.01727 D8 -0.00680 0.00584 0.06441 -0.11970 -0.00779 D9 -0.00130 -0.00018 -0.00383 0.00822 0.00030 D10 0.00937 -0.00660 -0.03189 -0.08202 -0.01578 D11 0.00107 -0.00032 0.00222 -0.00255 -0.00001 D12 0.00450 0.00730 0.02640 0.01743 0.00183 D13 0.00011 -0.00562 0.00731 -0.02715 -0.00295 B6 B7 B8 B9 B10 B6 0.39454 B7 0.00108 0.38797 B8 0.00051 -0.00251 0.16609 B9 -0.00302 0.00027 -0.09522 0.25606 B10 0.01603 0.00677 0.00265 0.03795 0.66558 B11 0.00141 0.00087 0.00319 0.00505 -0.00456 B12 0.00124 0.00171 0.00229 -0.03173 0.05619 B13 0.00045 -0.00093 -0.00298 0.00269 0.00978 B14 -0.00048 0.00015 -0.00123 0.00630 0.00311 B15 -0.00082 0.00030 0.00196 -0.00208 0.00245 A1 -0.00134 0.00217 -0.00210 -0.00957 0.00081 A2 -0.00353 0.00732 -0.00470 -0.00814 -0.00966 A3 0.00732 -0.02407 -0.00338 0.09133 -0.03794 A4 -0.02170 0.00399 -0.00138 0.00026 -0.01671 A5 0.00069 -0.00292 -0.00098 0.00605 -0.01833 A6 0.00047 0.00094 0.00095 -0.00548 -0.00344 A7 -0.00498 0.00762 1.18748 -0.59664 0.01412 A8 -0.00650 -0.01349 -1.16259 1.11098 0.05596 A9 0.00246 -0.00724 0.04183 0.53415 0.20468 A10 0.00090 0.00147 0.00195 0.03527 -0.02207 A11 0.00091 -0.00039 0.00252 0.09960 0.17148 A12 -0.00060 0.00038 -0.00196 0.00600 0.03850 A13 -0.00015 0.00094 -0.00127 -0.00810 -0.00865 A14 0.00053 -0.00075 -0.00182 -0.00977 -0.00348 D1 0.00395 0.00119 0.00613 0.00557 0.02201 D2 0.00148 -0.00104 0.00315 0.01156 0.00050 D3 0.00916 0.00048 0.00455 -0.03650 0.00528 D4 -0.00811 -0.00088 -0.00236 0.02305 0.00579 D5 -0.00052 0.00573 -0.00038 0.00129 -0.00011 D6 0.00073 -0.00293 -0.11187 0.12170 0.06011 D7 -0.00519 -0.00038 0.12765 0.11911 -0.07446 D8 0.00071 0.00427 0.01104 -0.01313 -0.04296 D9 0.00151 -0.00055 -0.00289 -0.00117 0.03776 D10 -0.00126 -0.00077 0.03257 0.21299 0.10482 D11 -0.00072 0.00057 0.00725 -0.00857 0.00176 D12 -0.00248 -0.00053 -0.00134 0.00490 -0.03493 D13 0.00267 0.00206 0.00143 0.00338 -0.00213 B11 B12 B13 B14 B15 B11 0.39514 B12 -0.00518 0.51665 B13 0.00032 0.00678 0.38673 B14 -0.00025 0.00061 0.00180 0.39065 B15 -0.00044 0.00669 0.00030 0.00903 0.37559 A1 -0.00092 0.02325 -0.00066 -0.00123 0.00304 A2 0.00075 0.00576 0.00068 -0.00292 0.00543 A3 0.00806 -0.08896 0.00440 0.00370 0.00836 A4 0.00075 0.00318 -0.00121 0.00030 -0.00056 A5 -0.00164 0.00351 -0.00019 -0.00004 0.00083 A6 -0.00031 0.00014 -0.00022 -0.00061 0.00132 A7 -0.00899 0.00791 0.02676 0.00358 -0.01932 A8 0.03931 -0.16212 -0.02867 0.02391 0.02819 A9 0.02547 -0.08283 -0.00810 0.03803 -0.01023 A10 -0.01322 0.00969 -0.00231 0.00043 0.00037 A11 0.00268 0.02438 -0.02001 0.01868 -0.01254 A12 0.00397 -0.04148 0.00193 0.00109 -0.00383 A13 -0.00180 0.04485 -0.00160 0.00014 -0.01144 A14 0.00335 0.04456 0.00488 -0.01773 0.00045 D1 -0.01016 0.02485 0.00205 0.00200 -0.00361 D2 -0.00159 0.03851 -0.00172 0.00112 -0.00166 D3 -0.00069 -0.00802 -0.00125 -0.00008 -0.00078 D4 0.00140 0.00302 -0.00079 0.00104 -0.00139 D5 0.00207 -0.00210 -0.00037 0.00029 -0.00009 D6 -0.07035 0.02256 -0.01111 0.00253 0.01177 D7 0.08651 -0.05343 0.00744 0.01257 -0.00754 D8 -0.03278 0.09076 -0.01006 -0.00161 0.00515 D9 -0.00242 -0.00369 0.00348 0.00053 -0.00072 D10 0.01045 0.03082 0.00109 0.01451 0.00631 D11 -0.00175 -0.00801 -0.00562 0.00016 0.00005 D12 -0.00246 -0.00997 0.00166 0.00719 0.01698 D13 -0.00273 0.01187 -0.00267 -0.01333 -0.00910 A1 A2 A3 A4 A5 A1 0.26236 A2 0.11577 0.28689 A3 -0.08020 -0.01715 0.82308 A4 -0.00117 -0.00141 -0.03273 0.26870 A5 -0.00601 -0.00664 0.02677 0.09612 0.26773 A6 0.00459 0.02331 0.13777 -0.02083 0.00760 A7 0.00825 -0.02496 -0.10442 0.02647 0.02171 A8 -0.12732 -0.02803 0.89436 -0.03056 -0.02361 A9 -0.08933 -0.06681 0.51434 -0.01002 -0.01497 A10 -0.00282 -0.00382 0.00777 -0.00715 -0.00046 A11 -0.02338 0.00999 0.16225 -0.01223 -0.00900 A12 -0.00087 0.00125 0.00820 -0.00102 0.00048 A13 -0.00087 -0.00237 -0.01881 -0.00007 -0.00064 A14 0.00003 0.00135 0.00790 -0.00160 -0.00151 D1 -0.02878 -0.06262 -0.07437 0.00059 0.00635 D2 0.04128 -0.03304 -0.15152 0.00049 0.00034 D3 0.00313 0.00215 -0.01064 -0.01061 -0.04788 D4 -0.00543 -0.00189 0.00304 0.04757 0.01666 D5 0.00440 -0.01080 -0.02840 -0.00507 0.00393 D6 -0.00210 -0.01274 -0.06071 0.00128 -0.00411 D7 -0.03596 -0.05479 0.26734 -0.02302 0.02336 D8 0.03105 -0.05342 -0.35184 0.01370 0.00954 D9 -0.00079 -0.00206 0.00488 -0.00233 -0.00111 D10 -0.03090 -0.05569 0.03817 -0.00436 -0.00171 D11 0.00076 0.00078 -0.00173 0.00126 0.00039 D12 -0.00814 0.00165 0.02238 -0.00135 0.00039 D13 0.01175 -0.00533 -0.08903 0.00323 0.00110 A6 A7 A8 A9 A10 A6 0.29795 A7 0.00535 12.42913 A8 -0.01419 -12.48830 15.77738 A9 -0.01341 -0.04646 2.76110 3.26268 A10 -0.00141 -0.03556 0.07110 0.07458 0.19729 A11 -0.00388 0.02596 0.50812 0.79092 0.00707 A12 0.00060 -0.01063 0.02379 0.00514 -0.00597 A13 0.00080 0.02140 -0.08333 -0.09656 -0.00102 A14 -0.00084 -0.00933 -0.03704 -0.03976 -0.00237 D1 0.00036 0.04210 -0.12481 0.02667 -0.00159 D2 0.00148 0.04449 -0.19387 -0.02112 -0.00131 D3 -0.00850 -0.00457 0.04101 -0.01685 -0.00874 D4 -0.00452 0.00513 -0.02927 0.03622 -0.00574 D5 -0.02686 -0.00195 0.00962 0.00871 0.00043 D6 -0.00067 -0.72906 0.91585 -0.01476 0.10462 D7 -0.00469 0.79542 0.31901 1.24667 -0.07101 D8 0.00513 0.32063 -0.58347 -0.26169 0.04640 D9 0.00043 -0.11181 0.17564 0.01002 -0.00248 D10 -0.00481 0.06766 1.18390 1.35808 0.00552 D11 -0.00027 -0.02908 0.01958 -0.01420 -0.02650 D12 0.00160 -0.01845 0.02634 -0.08773 -0.00036 D13 0.00004 0.04671 -0.06478 -0.04403 0.00395 A11 A12 A13 A14 D1 A11 0.81652 A12 0.14675 0.29849 A13 -0.01362 0.00543 0.26258 A14 -0.01485 -0.02215 0.09031 0.26335 D1 0.00887 0.00061 -0.00336 -0.00106 0.17262 D2 -0.07322 -0.00352 0.00341 -0.00265 0.10481 D3 -0.00403 -0.00106 0.00172 0.00243 0.00280 D4 0.00799 -0.00005 -0.00232 -0.00192 0.00036 D5 0.00005 0.00037 -0.00011 -0.00065 0.01713 D6 0.01306 -0.01557 0.01973 -0.01234 -0.01579 D7 0.04111 0.01750 -0.04082 -0.02996 0.02348 D8 -0.32035 -0.03346 0.03395 -0.04684 0.05215 D9 -0.00055 0.01756 0.00113 -0.00037 -0.00338 D10 0.18678 -0.02740 -0.01945 -0.05988 0.03359 D11 0.02750 0.02699 -0.00387 0.00433 -0.00046 D12 -0.07073 0.00654 -0.02302 -0.05097 0.00425 D13 -0.06565 0.00547 0.05694 0.01338 -0.00758 D2 D3 D4 D5 D6 D2 0.23320 D3 -0.00169 0.15250 D4 -0.00360 -0.03224 0.13696 D5 0.03632 -0.02011 -0.01548 0.09871 D6 0.01665 0.00318 -0.00646 0.00401 2.70079 D7 0.11308 -0.09990 -0.04523 -0.00327 -2.54927 D8 0.21366 -0.00325 0.00039 -0.00477 0.61319 D9 0.00083 -0.00078 -0.00406 -0.00139 0.38336 D10 0.05921 -0.00564 0.01308 0.00222 0.16091 D11 0.00119 0.00007 -0.00025 -0.00167 0.01512 D12 -0.00758 0.00144 0.00044 0.00022 0.00461 D13 0.02822 -0.00027 -0.00269 -0.00120 0.01372 D7 D8 D9 D10 D11 D7 3.56522 D8 -0.24540 1.08298 D9 -0.34831 -0.12063 0.27479 D10 0.61841 0.37544 0.03480 1.14676 D11 -0.01545 0.00506 0.00414 -0.06168 0.09916 D12 0.00331 0.02718 -0.00376 0.00574 -0.01627 D13 0.04017 0.17889 0.00446 0.15831 -0.01784 D12 D13 D12 0.15225 D13 -0.05568 0.18963 ANGLE THETA= 130.08850 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 82 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04980 0.00008 0.00000 0.00015 0.00015 2.04995 B2 2.04857 -0.00005 0.00000 -0.00005 -0.00005 2.04852 B3 2.84971 0.00000 0.00000 -0.00001 -0.00001 2.84970 B4 2.48739 -0.00008 0.00000 -0.00028 -0.00028 2.48711 B5 2.02782 -0.00010 0.00000 -0.00017 -0.00017 2.02766 B6 2.02863 0.00019 0.00000 0.00037 0.00037 2.02900 B7 2.03385 0.00004 0.00000 0.00007 0.00007 2.03392 B8 7.00598 0.00066 0.00000 0.00133 0.00133 7.00731 B9 5.99739 -0.00008 0.00000 -0.00019 -0.00019 5.99720 B10 2.48634 0.00015 0.00000 0.00066 0.00066 2.48701 B11 2.02790 -0.00016 0.00000 -0.00025 -0.00025 2.02765 B12 2.84973 -0.00005 0.00000 -0.00004 -0.00004 2.84970 B13 2.03397 -0.00002 0.00000 -0.00005 -0.00005 2.03392 B14 2.05018 -0.00011 0.00000 -0.00019 -0.00019 2.04999 B15 2.04879 -0.00016 0.00000 -0.00031 -0.00031 2.04848 A1 1.88102 0.00004 0.00000 0.00033 0.00033 1.88135 A2 1.92652 -0.00007 0.00000 -0.00019 -0.00019 1.92633 A3 2.16332 0.00001 0.00000 0.00003 0.00003 2.16335 A4 2.12533 0.00001 0.00000 0.00002 0.00002 2.12536 A5 2.12833 0.00002 0.00000 0.00009 0.00009 2.12842 A6 2.02709 -0.00001 0.00000 -0.00006 -0.00006 2.02703 A7 1.69731 0.00081 0.00000 0.00028 0.00028 1.69758 A8 1.42648 -0.00035 0.00000 -0.00001 -0.00001 1.42647 A9 1.42638 0.00005 0.00000 0.00003 0.00003 1.42641 A10 1.34389 0.00005 0.00000 0.00024 0.00024 1.34413 A11 2.16375 -0.00017 0.00000 -0.00033 -0.00033 2.16342 A12 2.09100 -0.00001 0.00000 -0.00008 -0.00008 2.09092 A13 1.92401 -0.00004 0.00000 -0.00028 -0.00028 1.92373 A14 1.92635 0.00000 0.00000 -0.00005 -0.00005 1.92630 D1 2.10081 0.00015 0.00000 0.00091 0.00091 2.10172 D2 0.53788 0.00004 0.00000 -0.00018 -0.00018 0.53770 D3 -0.05077 0.00000 0.00000 0.00006 0.00006 -0.05071 D4 3.08389 0.00003 0.00000 0.00019 0.00019 3.08409 D5 3.07563 0.00001 0.00000 0.00001 0.00001 3.07564 D6 1.12963 -0.00006 0.00000 0.00006 0.00006 1.12969 D7 1.15477 0.00014 0.00000 0.00015 0.00015 1.15492 D8 -0.93332 -0.00005 0.00000 -0.00009 -0.00009 -0.93341 D9 1.25556 0.00004 0.00000 0.00007 0.00007 1.25563 D10 1.15506 0.00008 0.00000 -0.00007 -0.00007 1.15499 D11 -1.91863 0.00002 0.00000 0.00016 0.00016 -1.91847 D12 -3.66871 -0.00015 0.00000 -0.00059 -0.00059 -3.66930 D13 0.53660 0.00019 0.00000 0.00101 0.00101 0.53760 Item Value Threshold Pt 68 Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.001330 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in energy=-1.742518D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084789( 1) 3 3 H 1 1.084028( 2) 2 107.793( 16) 4 4 C 1 1.507995( 3) 3 110.370( 17) 2 120.420( 30) 0 5 5 C 4 1.316122( 4) 1 123.951( 18) 3 30.808( 31) 0 6 6 H 5 1.072989( 5) 4 121.774( 19) 1 -2.906( 32) 0 7 7 H 5 1.073701( 6) 4 121.949( 20) 1 176.705( 33) 0 8 8 H 4 1.076306( 7) 1 116.140( 21) 5 176.221( 34) 0 9 9 H 5 3.708111( 8) 4 97.264( 22) 1 64.727( 35) 0 10 10 C 5 3.173579( 9) 4 81.731( 23) 1 66.172( 36) 0 11 11 C 10 1.316068( 10) 5 81.727( 24) 4 -53.480( 37) 0 12 12 H 10 1.072987( 11) 5 77.013( 25) 4 71.943( 38) 0 13 13 C 11 1.507994( 12) 10 123.955( 26) 5 66.176( 39) 0 14 14 H 11 1.076305( 13) 10 119.801( 27) 5 -109.920( 40) 0 15 15 H 13 1.084806( 14) 11 110.222( 28) 10 -210.236( 41) 0 16 16 H 13 1.084009( 15) 11 110.369( 29) 10 30.802( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084789 3 1 0 1.032173 0.000000 -0.331263 4 6 0 -0.718541 1.219079 -0.521144 5 6 0 -0.429623 1.811635 -1.660259 6 1 0 0.382675 1.481547 -2.278740 7 1 0 -0.996127 2.647321 -2.025685 8 1 0 -1.550685 1.566392 0.066517 9 1 0 -1.374259 -0.989587 -3.898765 10 6 0 -1.497873 -0.936794 -2.833540 11 6 0 -0.599320 -1.421825 -2.003249 12 1 0 -2.392867 -0.460457 -2.482271 13 6 0 -0.691864 -1.309310 -0.502309 14 1 0 0.294949 -1.878959 -2.390215 15 1 0 -0.210408 -2.160145 -0.032113 16 1 0 -1.729228 -1.300102 -0.187880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084789 0.000000 3 H 1.084028 1.752308 0.000000 4 C 1.507995 2.140439 2.141777 0.000000 5 C 2.494606 3.316909 2.680504 1.316122 0.000000 6 H 2.744827 3.695233 2.531698 2.090624 1.072989 7 H 3.479077 4.204239 3.740772 2.092981 1.073701 8 H 2.205137 2.427980 3.046796 1.076306 2.073325 9 H 4.250675 5.263428 4.415571 4.088581 3.708111 10 C 3.339185 4.298198 3.679689 3.256121 3.173579 11 C 2.528593 3.452065 2.734757 3.030714 3.256026 12 H 3.478434 4.319925 4.070597 3.077373 3.113267 13 C 1.563740 2.170679 2.171601 2.528600 3.339149 14 H 3.054605 3.961456 2.883275 3.757450 3.831230 15 H 2.170606 2.440895 2.509925 3.452030 4.298134 16 H 2.171588 2.510016 3.055513 2.734745 3.679644 6 7 8 9 10 6 H 0.000000 7 H 1.823228 0.000000 8 H 3.040610 2.419349 0.000000 9 H 3.437703 4.108347 4.720976 0.000000 10 C 3.113300 3.708134 3.831326 1.073671 0.000000 11 C 3.077301 4.088509 3.757455 2.092925 1.316068 12 H 3.393588 3.437680 3.363586 1.823183 1.072987 13 C 3.478394 4.250668 3.054635 3.479051 2.494606 14 H 3.363499 4.720908 4.616529 2.419289 2.073264 15 H 4.319838 5.263404 3.961458 4.204254 3.316949 16 H 4.070554 4.415554 2.883294 3.740734 2.680492 11 12 13 14 15 11 C 0.000000 12 H 2.090574 0.000000 13 C 1.507994 2.744852 0.000000 14 H 1.076305 3.040555 2.205105 0.000000 15 H 2.140502 3.695313 1.084806 2.427982 0.000000 16 H 2.141746 2.531729 1.084009 3.046744 1.752356 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7934 H2-C1-C4=110.2177 H3-C1-C4=110.3705 C1-C4-C5=123.9507 C4-C5-H6=121.7739 C4-C5-H7=121.9493 H6-C5-H7=116.2757 C1-C4-H8=116.1403 C5-C4-H8=119.8021 C4-C5-H9= 97.2645 H6-C5-H9= 67.2006 H7-C5-H9=104.3653 C4-C5-C10= 81.7308 H6-C5-C10= 77.015 H7-C5-C10=111.7544 H9-C5-C10= 15.6004 C5-C10-C11= 81.7271 C5-C10-H12= 77.0133 C11-C10-H12=121.774 C10-C11-C13=123.9548 C10-C11-H14=119.8009 C13-C11-H14=116.1376 C11-C13-H15=110.2217 C11-C13-H16=110.3691 H15-C13-H16=107.7978 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748889 1.182366 0.224834 2 1 0 1.215047 2.100712 -0.115906 3 1 0 0.789373 1.172431 1.308060 4 6 0 1.477056 -0.011921 -0.338638 5 6 0 1.563389 -1.175070 0.271123 6 1 0 1.149236 -1.332848 1.248307 7 1 0 2.045939 -2.020062 -0.182713 8 1 0 1.889701 0.106585 -1.325610 9 1 0 -2.046122 -2.019879 0.182720 10 6 0 -1.563524 -1.174950 -0.271112 11 6 0 -1.477019 -0.011856 0.338613 12 1 0 -1.149355 -1.332812 -1.248274 13 6 0 -0.748802 1.182410 -0.224836 14 1 0 -1.889654 0.106702 1.325582 15 1 0 -1.214809 2.100827 0.115976 16 1 0 -0.789286 1.172468 -1.308044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7617814 3.1010989 2.1305322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9107670696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.686804301 A.U. after 12 cycles Convg = 0.9285D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723863 0.000060770 -0.001324770 2 1 0.000232821 -0.000040233 -0.000102346 3 1 -0.000026643 -0.000020612 -0.000263652 4 6 0.000480640 0.000859120 0.000799209 5 6 0.000872077 0.003837439 0.002497685 6 1 0.000068392 0.000468808 0.000169892 7 1 0.000069830 0.000417488 0.000365260 8 1 0.000018278 -0.000053788 0.000121088 9 1 0.000004931 -0.000545977 -0.000159477 10 6 -0.000627103 -0.004319369 -0.001556827 11 6 -0.000209287 -0.001279903 -0.000072040 12 1 -0.000102763 -0.000420182 -0.000262263 13 6 -0.001207972 0.000838425 -0.000287675 14 1 0.000054129 -0.000068679 0.000101528 15 1 -0.000252483 0.000046625 0.000075037 16 1 -0.000098709 0.000220069 -0.000100650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319369 RMS 0.001045620 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000102( 1) 3 H 1 0.000055( 2) 2 -0.000477( 16) 4 C 1 -0.000141( 3) 3 -0.000496( 17) 2 0.000079( 30) 0 5 C 4 -0.001343( 4) 1 -0.006328( 18) 3 -0.000796( 31) 0 6 H 5 -0.000190( 5) 4 0.000428( 19) 1 -0.000716( 32) 0 7 H 5 0.000164( 6) 4 -0.000477( 20) 1 0.000827( 33) 0 8 H 4 0.000035( 7) 1 -0.000248( 21) 5 0.000079( 34) 0 9 H 5 0.000507( 8) 4 -0.001207( 22) 1 -0.001325( 35) 0 10 C 5 0.005916( 9) 4 -0.000470( 23) 1 0.000202( 36) 0 11 C 10 -0.001260( 10) 5 -0.000407( 24) 4 0.008456( 37) 0 12 H 10 -0.000187( 11) 5 0.000944( 25) 4 0.000132( 38) 0 13 C 11 -0.000134( 12) 10 -0.006074( 26) 5 -0.000948( 39) 0 14 H 11 0.000038( 13) 10 0.000252( 27) 5 -0.000060( 40) 0 15 H 13 -0.000116( 14) 11 0.000292( 28) 10 -0.000374( 41) 0 16 H 13 0.000067( 15) 11 -0.000221( 29) 10 -0.000439( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008455937 RMS 0.002160320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 68 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38341 B2 0.00792 0.36416 B3 0.00631 0.01120 0.50807 B4 0.00353 0.00480 0.06011 0.73850 B5 0.00103 -0.00329 0.00073 0.01563 0.39749 B6 0.00040 0.00118 0.00020 0.00716 0.00569 B7 0.00074 0.00025 0.00778 0.00537 0.00145 B8 -0.00299 0.00258 0.00231 -0.00223 0.00250 B9 0.00472 0.00351 -0.03162 -0.00062 -0.01391 B10 0.00041 0.00034 -0.01515 0.00072 -0.00158 B11 -0.00095 -0.00427 -0.00346 0.00848 -0.00374 B12 -0.00232 0.00237 -0.03949 -0.02193 -0.00192 B13 -0.00001 -0.00021 0.00146 0.00205 0.00030 B14 0.00424 0.00013 -0.00581 0.00018 -0.00020 B15 -0.00809 -0.00681 0.00833 0.00411 -0.00211 A1 0.00358 0.02288 -0.02250 -0.02816 0.00018 A2 -0.01239 0.01461 0.01618 0.00233 0.00558 A3 0.02108 -0.00686 0.07683 0.18563 -0.00736 A4 -0.00151 0.00188 -0.00127 0.01379 0.00277 A5 0.00155 -0.00029 0.01043 0.00998 -0.02146 A6 -0.00097 0.00358 0.04186 -0.04118 -0.00634 A7 -0.00673 0.04041 0.00342 -0.06342 0.01880 A8 0.03126 -0.04581 -0.06694 0.26658 -0.01542 A9 0.01026 -0.00874 -0.12114 -0.00654 -0.02549 A10 0.00175 0.00349 0.00714 0.00070 0.00143 A11 0.00483 0.00032 -0.07559 -0.00130 0.00220 A12 0.00125 -0.00159 -0.00081 0.00126 0.00078 A13 0.00298 0.00027 0.01536 -0.00033 0.00110 A14 -0.00204 0.00304 0.00292 0.00521 -0.00046 D1 0.00702 -0.00553 0.01002 -0.06225 -0.00581 D2 -0.00843 0.00801 -0.00108 -0.05291 -0.00488 D3 -0.00046 0.00098 -0.01026 0.00427 0.01062 D4 -0.00012 -0.00168 0.00535 -0.00120 -0.00490 D5 -0.00060 -0.00025 -0.00375 0.01249 0.00192 D6 0.00245 -0.00038 -0.00034 0.01915 -0.00618 D7 0.00145 0.01049 0.03240 0.01676 -0.01225 D8 -0.00554 0.00820 0.06325 -0.13466 -0.00814 D9 -0.00120 -0.00030 -0.00381 0.00804 0.00013 D10 0.00937 -0.00439 -0.03270 -0.08937 -0.01482 D11 0.00115 -0.00035 0.00221 -0.00292 -0.00011 D12 0.00383 0.00593 0.02706 0.02576 0.00196 D13 0.00057 -0.00366 0.00648 -0.03627 -0.00259 B6 B7 B8 B9 B10 B6 0.39285 B7 0.00065 0.38787 B8 -0.00355 -0.00377 0.16020 B9 -0.00314 0.00055 -0.10145 0.26512 B10 0.01664 0.00648 0.01280 0.02477 0.68467 B11 0.00320 0.00127 0.00870 0.00337 -0.00258 B12 0.00260 0.00190 0.00857 -0.03622 0.06240 B13 0.00059 -0.00090 -0.00252 0.00250 0.01002 B14 0.00023 0.00036 -0.00005 0.00715 0.00167 B15 0.00080 0.00070 0.00619 -0.00245 0.00258 A1 -0.00105 0.00217 0.00002 -0.01173 0.00389 A2 -0.00361 0.00741 -0.00694 -0.00499 -0.01423 A3 0.00328 -0.02452 -0.02463 0.10865 -0.06216 A4 -0.02224 0.00389 -0.00349 0.00144 -0.01830 A5 0.00019 -0.00303 -0.00252 0.00651 -0.01887 A6 0.00046 0.00094 0.00078 -0.00528 -0.00372 A7 -0.03998 -0.00342 1.14105 -0.65688 0.11106 A8 0.02152 -0.00347 -1.14818 1.19396 -0.07236 A9 0.00217 -0.00736 0.04196 0.53286 0.20663 A10 0.00122 0.00152 0.00347 0.03417 -0.02054 A11 -0.00179 -0.00073 -0.01105 0.11019 0.15672 A12 -0.00033 0.00046 -0.00157 0.00643 0.03780 A13 -0.00019 0.00094 -0.00170 -0.00760 -0.00937 A14 0.00009 -0.00083 -0.00350 -0.00885 -0.00471 D1 0.00544 0.00128 0.01560 -0.00327 0.03453 D2 0.00126 -0.00122 0.00495 0.00797 0.00581 D3 0.00924 0.00050 0.00489 -0.03670 0.00556 D4 -0.00770 -0.00081 -0.00050 0.02175 0.00757 D5 -0.00093 0.00566 -0.00200 0.00224 -0.00139 D6 0.00385 -0.00185 -0.10950 0.12977 0.04752 D7 -0.01041 -0.00190 0.11824 0.11391 -0.06553 D8 0.00371 0.00452 0.02860 -0.02868 -0.02105 D9 0.00177 -0.00050 -0.00204 -0.00151 0.03819 D10 -0.00133 -0.00101 0.03674 0.20638 0.11449 D11 -0.00052 0.00061 0.00804 -0.00903 0.00238 D12 -0.00407 -0.00065 -0.01088 0.01350 -0.04707 D13 0.00373 0.00203 0.00991 -0.00559 0.01069 B11 B12 B13 B14 B15 B11 0.39358 B12 -0.00571 0.51788 B13 0.00022 0.00676 0.38672 B14 -0.00117 -0.00037 0.00172 0.39042 B15 -0.00208 0.00563 0.00018 0.00831 0.37405 A1 -0.00079 0.02413 -0.00063 -0.00154 0.00288 A2 0.00020 0.00422 0.00062 -0.00261 0.00533 A3 0.00886 -0.09463 0.00435 0.00696 0.01130 A4 0.00109 0.00300 -0.00119 0.00064 -0.00011 A5 -0.00120 0.00367 -0.00016 0.00022 0.00129 A6 -0.00033 0.00006 -0.00022 -0.00058 0.00133 A7 0.03985 0.06526 0.03084 0.01317 0.01745 A8 -0.00672 -0.22563 -0.03269 0.01933 -0.00313 A9 0.02603 -0.08196 -0.00805 0.03804 -0.00989 A10 -0.01334 0.01000 -0.00231 0.00019 0.00012 A11 0.00340 0.02108 -0.02002 0.02078 -0.01052 A12 0.00360 -0.04191 0.00190 0.00101 -0.00411 A13 -0.00186 0.04463 -0.00161 0.00021 -0.01142 A14 0.00363 0.04444 0.00490 -0.01746 0.00082 D1 -0.00998 0.02818 0.00212 0.00057 -0.00457 D2 -0.00064 0.04051 -0.00163 0.00089 -0.00125 D3 -0.00074 -0.00798 -0.00126 -0.00013 -0.00084 D4 0.00122 0.00336 -0.00080 0.00075 -0.00172 D5 0.00231 -0.00227 -0.00036 0.00054 0.00025 D6 -0.07525 0.01607 -0.01153 0.00192 0.00834 D7 0.09304 -0.04679 0.00796 0.01434 -0.00226 D8 -0.03284 0.09633 -0.00997 -0.00428 0.00310 D9 -0.00262 -0.00371 0.00347 0.00039 -0.00095 D10 0.01184 0.03422 0.00124 0.01395 0.00673 D11 -0.00186 -0.00793 -0.00563 0.00004 -0.00012 D12 -0.00250 -0.01311 0.00160 0.00864 0.01804 D13 -0.00206 0.01560 -0.00256 -0.01458 -0.00963 A1 A2 A3 A4 A5 A1 0.26283 A2 0.11503 0.28798 A3 -0.08374 -0.01121 0.84758 A4 -0.00137 -0.00101 -0.03167 0.26869 A5 -0.00605 -0.00649 0.02653 0.09602 0.26761 A6 0.00455 0.02338 0.13811 -0.02081 0.00760 A7 0.02805 -0.04653 -0.30026 0.00741 0.00811 A8 -0.15152 0.00131 1.11860 -0.01064 -0.01082 A9 -0.08897 -0.06726 0.51119 -0.01028 -0.01513 A10 -0.00261 -0.00419 0.00637 -0.00720 -0.00042 A11 -0.02551 0.01362 0.17673 -0.01165 -0.00922 A12 -0.00102 0.00140 0.00965 -0.00088 0.00059 A13 -0.00098 -0.00220 -0.01793 -0.00001 -0.00062 A14 -0.00012 0.00167 0.00869 -0.00161 -0.00159 D1 -0.02689 -0.06566 -0.08815 -0.00013 0.00631 D2 0.04217 -0.03430 -0.15901 -0.00006 0.00008 D3 0.00316 0.00208 -0.01086 -0.01061 -0.04786 D4 -0.00519 -0.00233 0.00145 0.04752 0.01671 D5 0.00424 -0.01047 -0.02748 -0.00507 0.00386 D6 -0.00452 -0.00988 -0.03799 0.00335 -0.00275 D7 -0.03392 -0.05669 0.24548 -0.02535 0.02154 D8 0.03433 -0.05877 -0.37526 0.01255 0.00957 D9 -0.00074 -0.00217 0.00480 -0.00230 -0.00105 D10 -0.02930 -0.05799 0.02518 -0.00527 -0.00209 D11 0.00084 0.00062 -0.00219 0.00126 0.00043 D12 -0.00996 0.00461 0.03550 -0.00069 0.00039 D13 0.01374 -0.00842 -0.10406 0.00235 0.00092 A6 A7 A8 A9 A10 A6 0.29795 A7 0.00372 12.07105 A8 -0.01213 -12.42288 16.03532 A9 -0.01344 -0.04435 2.75457 3.26281 A10 -0.00143 -0.02169 0.05568 0.07479 0.19737 A11 -0.00367 -0.09872 0.64929 0.78896 0.00625 A12 0.00061 -0.00756 0.02290 0.00513 -0.00608 A13 0.00081 0.01728 -0.07810 -0.09664 -0.00107 A14 -0.00082 -0.02453 -0.02123 -0.03997 -0.00241 D1 0.00019 0.13016 -0.22961 0.02817 -0.00077 D2 0.00140 0.06261 -0.22209 -0.02066 -0.00083 D3 -0.00851 -0.00157 0.03780 -0.01680 -0.00873 D4 -0.00454 0.02214 -0.04797 0.03648 -0.00565 D5 -0.02684 -0.01667 0.02515 0.00850 0.00038 D6 -0.00047 -0.71431 0.93415 -0.01532 0.10305 D7 -0.00485 0.71789 0.36260 1.24646 -0.06941 D8 0.00482 0.48333 -0.77415 -0.25898 0.04778 D9 0.00043 -0.10418 0.16816 0.01011 -0.00249 D10 -0.00495 0.10834 1.12600 1.35899 0.00635 D11 -0.00027 -0.02193 0.01202 -0.01410 -0.02647 D12 0.00178 -0.10690 0.13055 -0.08922 -0.00114 D13 -0.00014 0.12632 -0.16318 -0.04258 0.00486 A11 A12 A13 A14 D1 A11 0.82504 A12 0.14767 0.29846 A13 -0.01309 0.00546 0.26261 A14 -0.01443 -0.02203 0.09035 0.26334 D1 0.00062 -0.00003 -0.00382 -0.00161 0.18012 D2 -0.07784 -0.00365 0.00321 -0.00308 0.10855 D3 -0.00416 -0.00108 0.00171 0.00243 0.00293 D4 0.00707 -0.00018 -0.00238 -0.00195 0.00130 D5 0.00055 0.00048 -0.00007 -0.00065 0.01653 D6 0.02740 -0.01573 0.02025 -0.01070 -0.02632 D7 0.02702 0.01813 -0.04122 -0.03183 0.03287 D8 -0.33430 -0.03466 0.03315 -0.04770 0.06504 D9 -0.00056 0.01750 0.00112 -0.00034 -0.00326 D10 0.17881 -0.02769 -0.01982 -0.06059 0.04018 D11 0.02725 0.02694 -0.00389 0.00433 -0.00017 D12 -0.06290 0.00719 -0.02257 -0.05047 -0.00293 D13 -0.07472 0.00489 0.05646 0.01271 0.00041 D2 D3 D4 D5 D6 D2 0.23458 D3 -0.00159 0.15250 D4 -0.00302 -0.03223 0.13705 D5 0.03588 -0.02011 -0.01552 0.09872 D6 0.01397 0.00285 -0.00838 0.00561 2.70181 D7 0.11429 -0.09954 -0.04324 -0.00505 -2.54378 D8 0.22028 -0.00302 0.00197 -0.00574 0.59397 D9 0.00101 -0.00078 -0.00407 -0.00136 0.38257 D10 0.06181 -0.00548 0.01406 0.00149 0.15531 D11 0.00140 0.00008 -0.00023 -0.00167 0.01434 D12 -0.01123 0.00131 -0.00044 0.00077 0.01510 D13 0.03193 -0.00011 -0.00162 -0.00192 0.00392 D7 D8 D9 D10 D11 D7 3.55163 D8 -0.22772 1.10505 D9 -0.34732 -0.12047 0.27476 D10 0.62172 0.38706 0.03507 1.15158 D11 -0.01459 0.00554 0.00413 -0.06132 0.09916 D12 -0.00624 0.01485 -0.00386 -0.00068 -0.01655 D13 0.04826 0.19274 0.00466 0.16495 -0.01749 D12 D13 D12 0.15913 D13 -0.06337 0.19799 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.47455 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 82 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04995 0.00000 -0.00001 0.00003 0.00001 2.04997 B2 2.04852 -0.00003 0.00000 -0.00009 -0.00009 2.04843 B3 2.84970 0.00000 0.00000 0.00002 0.00002 2.84972 B4 2.48711 0.00002 0.00002 0.00001 0.00003 2.48714 B5 2.02766 -0.00002 0.00001 -0.00006 -0.00005 2.02760 B6 2.02900 0.00001 -0.00003 0.00007 0.00004 2.02904 B7 2.03392 0.00000 0.00000 0.00002 0.00001 2.03394 B8 7.00731 -0.00001 -0.00011 0.00015 0.00003 7.00735 B9 5.99720 0.00001 0.00000 0.00005 0.00005 5.99724 B10 2.48701 -0.00003 -0.00005 -0.00003 -0.00008 2.48693 B11 2.02765 -0.00002 0.00002 -0.00008 -0.00007 2.02759 B12 2.84970 -0.00001 0.00000 -0.00003 -0.00003 2.84967 B13 2.03392 0.00000 0.00000 0.00000 0.00000 2.03393 B14 2.04999 0.00000 0.00001 -0.00003 -0.00001 2.04997 B15 2.04848 -0.00002 0.00002 -0.00007 -0.00005 2.04843 A1 1.88135 -0.00001 -0.00002 -0.00006 -0.00008 1.88127 A2 1.92633 0.00001 0.00001 -0.00001 0.00000 1.92633 A3 2.16335 0.00001 0.00000 0.00000 -0.00001 2.16334 A4 2.12536 0.00001 0.00000 0.00004 0.00004 2.12539 A5 2.12842 0.00000 -0.00001 0.00001 0.00000 2.12842 A6 2.02703 0.00000 0.00000 0.00000 0.00001 2.02704 A7 1.69758 -0.00001 -0.00002 0.00002 0.00001 1.69759 A8 1.42647 0.00002 0.00000 0.00001 0.00001 1.42648 A9 1.42641 -0.00001 0.00000 -0.00003 -0.00003 1.42637 A10 1.34413 -0.00001 -0.00002 -0.00004 -0.00006 1.34408 A11 2.16342 0.00002 0.00002 0.00005 0.00007 2.16349 A12 2.09092 0.00000 0.00001 -0.00002 -0.00001 2.09091 A13 1.92373 0.00001 0.00002 0.00004 0.00006 1.92379 A14 1.92630 0.00000 0.00000 0.00004 0.00004 1.92634 D1 2.10172 -0.00004 -0.00006 -0.00021 -0.00027 2.10145 D2 0.53770 0.00000 0.00002 0.00010 0.00012 0.53782 D3 -0.05071 0.00000 0.00000 -0.00001 -0.00001 -0.05072 D4 3.08409 -0.00001 -0.00001 -0.00007 -0.00009 3.08400 D5 3.07564 0.00000 0.00000 0.00001 0.00000 3.07564 D6 1.12969 0.00000 0.00000 -0.00001 -0.00002 1.12967 D7 1.15492 0.00000 -0.00001 -0.00001 -0.00002 1.15490 D8 -0.93341 0.00000 0.00001 0.00000 0.00001 -0.93340 D9 1.25563 0.00000 -0.00001 -0.00001 -0.00001 1.25562 D10 1.15499 0.00000 0.00001 0.00004 0.00005 1.15503 D11 -1.91847 0.00000 -0.00001 -0.00003 -0.00004 -1.91852 D12 -3.66930 0.00004 0.00004 0.00011 0.00016 -3.66915 D13 0.53760 -0.00004 -0.00007 -0.00016 -0.00023 0.53738 Item Value Threshold Pt 68 Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in energy=-2.079866D-08 Optimization completed. -- Optimized point # 68 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0848 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0001 ! ! B3 1.508 -DE/DX = -0.0001 ! ! B4 1.3161 -DE/DX = -0.0013 ! ! B5 1.073 -DE/DX = -0.0002 ! ! B6 1.0737 -DE/DX = 0.0002 ! ! B7 1.0763 -DE/DX = 0.0 ! ! B8 3.7081 -DE/DX = 0.0005 ! ! B9 3.1736 -DE/DX = 0.0059 ! ! B10 1.316 -DE/DX = -0.0013 ! ! B11 1.073 -DE/DX = -0.0002 ! ! B12 1.508 -DE/DX = -0.0001 ! ! B13 1.0763 -DE/DX = 0.0 ! ! B14 1.0848 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.7888 -DE/DX = -0.0005 ! ! A2 110.3704 -DE/DX = -0.0005 ! ! A3 123.9503 -DE/DX = -0.0063 ! ! A4 121.7759 -DE/DX = 0.0004 ! ! A5 121.9495 -DE/DX = -0.0005 ! ! A6 116.1408 -DE/DX = -0.0002 ! ! A7 97.2649 -DE/DX = -0.0012 ! ! A8 81.7313 -DE/DX = -0.0005 ! ! A9 81.7252 -DE/DX = -0.0004 ! ! A10 77.01 -DE/DX = 0.0009 ! ! A11 123.9587 -DE/DX = -0.0061 ! ! A12 119.8002 -DE/DX = 0.0003 ! ! A13 110.2251 -DE/DX = 0.0003 ! ! A14 110.3714 -DE/DX = -0.0002 ! ! D1 120.4039 -DE/DX = 0.0001 ! ! D2 30.8149 -DE/DX = -0.0008 ! ! D3 -2.9063 -DE/DX = -0.0007 ! ! D4 176.7002 -DE/DX = 0.0008 ! ! D5 176.2214 -DE/DX = 0.0001 ! ! D6 64.7256 -DE/DX = -0.0013 ! ! D7 66.1707 -DE/DX = 0.0002 ! ! D8 -53.4799 -DE/DX = 0.0085 ! ! D9 71.9418 -DE/DX = 0.0001 ! ! D10 66.1786 -DE/DX = -0.0009 ! ! D11 -109.9228 -DE/DX = -0.0001 ! ! D12 -210.2265 -DE/DX = -0.0004 ! ! D13 30.7894 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.31605 NET REACTION COORDINATE UP TO THIS POINT = 6.79348 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085000( 1) 3 3 H 1 1.083130( 2) 2 107.784( 16) 4 4 C 1 1.508067( 3) 3 110.360( 17) 2 120.367( 30) 0 5 5 C 4 1.316078( 4) 1 123.980( 18) 3 30.466( 31) 0 6 6 H 5 1.072366( 5) 4 121.785( 19) 1 -2.816( 32) 0 7 7 H 5 1.074250( 6) 4 121.953( 20) 1 176.773( 33) 0 8 8 H 4 1.076450( 7) 1 116.119( 21) 5 176.306( 34) 0 9 9 H 5 3.727860( 8) 4 96.924( 22) 1 64.682( 35) 0 10 10 C 5 3.190382( 9) 4 81.487( 23) 1 66.167( 36) 0 11 11 C 10 1.316175( 10) 5 81.479( 24) 4 -53.384( 37) 0 12 12 H 10 1.072329( 11) 5 77.082( 25) 4 72.112( 38) 0 13 13 C 11 1.507973( 12) 10 123.984( 26) 5 66.174( 39) 0 14 14 H 11 1.076407( 13) 10 119.793( 27) 5 -110.011( 40) 0 15 15 H 13 1.084674( 14) 11 110.198( 28) 10 -210.604( 41) 0 16 16 H 13 1.083438( 15) 11 110.371( 29) 10 30.433( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085000 3 1 0 1.031371 0.000000 -0.330822 4 6 0 -0.717920 1.219880 -0.520337 5 6 0 -0.424685 1.817522 -1.655634 6 1 0 0.389793 1.490893 -2.272001 7 1 0 -0.990603 2.654715 -2.020129 8 1 0 -1.552789 1.564259 0.065446 9 1 0 -1.361236 -1.004577 -3.904094 10 6 0 -1.489858 -0.947291 -2.838746 11 6 0 -0.593219 -1.425605 -2.002342 12 1 0 -2.387329 -0.472541 -2.493712 13 6 0 -0.692846 -1.308604 -0.502219 14 1 0 0.304232 -1.881574 -2.383557 15 1 0 -0.215488 -2.159192 -0.027722 16 1 0 -1.731152 -1.296252 -0.193021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085000 0.000000 3 H 1.083130 1.751650 0.000000 4 C 1.508067 2.140239 2.141038 0.000000 5 C 2.494968 3.315844 2.679293 1.316078 0.000000 6 H 2.745304 3.693801 2.530329 2.090169 1.072366 7 H 3.479904 4.203646 3.740274 2.093439 1.074250 8 H 2.205072 2.428487 3.046607 1.076450 2.073373 9 H 4.254889 5.268130 4.416109 4.100229 3.727860 10 C 3.342980 4.302653 3.680168 3.266120 3.190382 11 C 2.528564 3.451948 2.732329 3.034878 3.265959 12 H 3.484428 4.327796 4.072948 3.089567 3.130294 13 C 1.563555 2.170656 2.171347 2.528674 3.342894 14 H 3.051921 3.957748 2.877981 3.759708 3.839857 15 H 2.170095 2.438585 2.511700 3.451556 4.302106 16 H 2.171270 2.512070 3.054635 2.732159 3.679903 6 7 8 9 10 6 H 0.000000 7 H 1.823024 0.000000 8 H 3.040175 2.419663 0.000000 9 H 3.457918 4.132446 4.732109 0.000000 10 C 3.130340 3.727443 3.840074 1.074612 0.000000 11 C 3.089497 4.099664 3.759762 2.093746 1.316175 12 H 3.408319 3.457579 3.375544 1.823487 1.072329 13 C 3.484454 4.254481 3.052063 3.480219 2.495021 14 H 3.375396 4.731448 4.617348 2.419698 2.073365 15 H 4.327387 5.267276 3.957416 4.203823 3.315807 16 H 4.072929 4.415527 2.877697 3.740852 2.679526 11 12 13 14 15 11 C 0.000000 12 H 2.090122 0.000000 13 C 1.507973 2.745236 0.000000 14 H 1.076407 3.040068 2.204970 0.000000 15 H 2.140083 3.693615 1.084674 2.428403 0.000000 16 H 2.141324 2.530266 1.083438 3.046940 1.751921 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7841 H2-C1-C4=110.184 H3-C1-C4=110.3601 C1-C4-C5=123.9798 C4-C5-H6=121.7849 C4-C5-H7=121.9526 H6-C5-H7=116.2613 C1-C4-H8=116.1191 C5-C4-H8=119.7989 C4-C5-H9= 96.9238 H6-C5-H9= 67.2667 H7-C5-H9=104.6536 C4-C5-C10= 81.4874 H6-C5-C10= 77.0838 H7-C5-C10=111.9417 H9-C5-C10= 15.5072 C5-C10-C11= 81.4791 C5-C10-H12= 77.0815 C11-C10-H12=121.7746 C10-C11-C13=123.9844 C10-C11-H14=119.7932 C13-C11-H14=116.1205 C11-C13-H15=110.1977 C11-C13-H16=110.3712 H15-C13-H16=107.8098 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748462 1.180561 -0.226229 2 1 0 -1.214703 2.100282 0.111349 3 1 0 -0.787715 1.167658 -1.308571 4 6 0 -1.478996 -0.011282 0.339541 5 6 0 -1.572032 -1.174160 -0.269655 6 1 0 -1.161146 -1.334210 -1.247166 7 1 0 -2.057335 -2.017370 0.185856 8 1 0 -1.888873 0.109337 1.327568 9 1 0 2.058340 -2.016990 -0.186070 10 6 0 1.572431 -1.173803 0.269692 11 6 0 1.478930 -0.010874 -0.339545 12 1 0 1.161553 -1.333832 1.247169 13 6 0 0.748204 1.180744 0.226203 14 1 0 1.888724 0.109788 -1.327554 15 1 0 1.213679 2.100426 -0.111488 16 1 0 0.787028 1.167802 1.308867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7697596 3.0833958 2.1241037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7810402801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687035517 A.U. after 12 cycles Convg = 0.9290D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082000 0.000127972 -0.000959874 2 1 0.000210848 -0.000044644 -0.000213600 3 1 0.000564944 -0.000080211 -0.000474072 4 6 0.000367553 0.000843477 0.000848713 5 6 0.000239921 0.004144594 0.002467285 6 1 0.000461510 0.000282130 -0.000107481 7 1 0.000259000 0.000082624 0.000524424 8 1 0.000085756 -0.000093088 0.000060588 9 1 -0.000062438 -0.000483749 0.000548705 10 6 0.000036932 -0.004446258 -0.002212248 11 6 -0.000254854 -0.001208698 -0.000249301 12 1 -0.000546219 -0.000176887 -0.000093413 13 6 -0.000753766 0.000934248 -0.000411780 14 1 0.000002278 -0.000033625 0.000133135 15 1 -0.000224579 -0.000070846 0.000108686 16 1 -0.000468885 0.000222959 0.000030235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446258 RMS 0.001082497 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000214( 1) 3 H 1 0.000683( 2) 2 -0.000432( 16) 4 C 1 -0.000163( 3) 3 -0.000390( 17) 2 0.000087( 30) 0 5 C 4 -0.001271( 4) 1 -0.006024( 18) 3 -0.000846( 31) 0 6 H 5 0.000326( 5) 4 0.000362( 19) 1 -0.000701( 32) 0 7 H 5 -0.000250( 6) 4 -0.000538( 20) 1 0.000801( 33) 0 8 H 4 -0.000063( 7) 1 -0.000247( 21) 5 0.000055( 34) 0 9 H 5 0.000051( 8) 4 -0.005060( 22) 1 -0.001000( 35) 0 10 C 5 0.005878( 9) 4 0.003280( 23) 1 -0.000273( 36) 0 11 C 10 -0.001349( 10) 5 -0.000443( 24) 4 0.007936( 37) 0 12 H 10 0.000349( 11) 5 0.000932( 25) 4 0.000142( 38) 0 13 C 11 -0.000092( 12) 10 -0.005701( 26) 5 -0.001074( 39) 0 14 H 11 -0.000031( 13) 10 0.000267( 27) 5 -0.000047( 40) 0 15 H 13 0.000004( 14) 11 0.000253( 28) 10 -0.000439( 41) 0 16 H 13 0.000461( 15) 11 -0.000179( 29) 10 -0.000432( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007936042 RMS 0.002255815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 69 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38341 B2 0.00792 0.36416 B3 0.00631 0.01120 0.50807 B4 0.00353 0.00480 0.06011 0.73850 B5 0.00103 -0.00329 0.00073 0.01563 0.39749 B6 0.00040 0.00118 0.00020 0.00716 0.00569 B7 0.00074 0.00025 0.00778 0.00537 0.00145 B8 -0.00299 0.00258 0.00231 -0.00223 0.00250 B9 0.00472 0.00351 -0.03162 -0.00062 -0.01391 B10 0.00041 0.00034 -0.01515 0.00072 -0.00158 B11 -0.00095 -0.00427 -0.00346 0.00848 -0.00374 B12 -0.00232 0.00237 -0.03949 -0.02193 -0.00192 B13 -0.00001 -0.00021 0.00146 0.00205 0.00030 B14 0.00424 0.00013 -0.00581 0.00018 -0.00020 B15 -0.00809 -0.00681 0.00833 0.00411 -0.00211 A1 0.00358 0.02288 -0.02250 -0.02816 0.00018 A2 -0.01239 0.01461 0.01618 0.00233 0.00558 A3 0.02108 -0.00686 0.07683 0.18563 -0.00736 A4 -0.00151 0.00188 -0.00127 0.01379 0.00277 A5 0.00155 -0.00029 0.01043 0.00998 -0.02146 A6 -0.00097 0.00358 0.04186 -0.04118 -0.00634 A7 -0.00673 0.04041 0.00342 -0.06342 0.01880 A8 0.03126 -0.04581 -0.06694 0.26658 -0.01542 A9 0.01026 -0.00874 -0.12114 -0.00654 -0.02549 A10 0.00175 0.00349 0.00714 0.00070 0.00143 A11 0.00483 0.00032 -0.07559 -0.00130 0.00220 A12 0.00125 -0.00159 -0.00081 0.00126 0.00078 A13 0.00298 0.00027 0.01536 -0.00033 0.00110 A14 -0.00204 0.00304 0.00292 0.00521 -0.00046 D1 0.00702 -0.00553 0.01002 -0.06225 -0.00581 D2 -0.00843 0.00801 -0.00108 -0.05291 -0.00488 D3 -0.00046 0.00098 -0.01026 0.00427 0.01062 D4 -0.00012 -0.00168 0.00535 -0.00120 -0.00490 D5 -0.00060 -0.00025 -0.00375 0.01249 0.00192 D6 0.00245 -0.00038 -0.00034 0.01915 -0.00618 D7 0.00145 0.01049 0.03240 0.01676 -0.01225 D8 -0.00554 0.00820 0.06325 -0.13466 -0.00814 D9 -0.00120 -0.00030 -0.00381 0.00804 0.00013 D10 0.00937 -0.00439 -0.03270 -0.08937 -0.01482 D11 0.00115 -0.00035 0.00221 -0.00292 -0.00011 D12 0.00383 0.00593 0.02706 0.02576 0.00196 D13 0.00057 -0.00366 0.00648 -0.03627 -0.00259 B6 B7 B8 B9 B10 B6 0.39285 B7 0.00065 0.38787 B8 -0.00355 -0.00377 0.16020 B9 -0.00314 0.00055 -0.10145 0.26512 B10 0.01664 0.00648 0.01280 0.02477 0.68467 B11 0.00320 0.00127 0.00870 0.00337 -0.00258 B12 0.00260 0.00190 0.00857 -0.03622 0.06240 B13 0.00059 -0.00090 -0.00252 0.00250 0.01002 B14 0.00023 0.00036 -0.00005 0.00715 0.00167 B15 0.00080 0.00070 0.00619 -0.00245 0.00258 A1 -0.00105 0.00217 0.00002 -0.01173 0.00389 A2 -0.00361 0.00741 -0.00694 -0.00499 -0.01423 A3 0.00328 -0.02452 -0.02463 0.10865 -0.06216 A4 -0.02224 0.00389 -0.00349 0.00144 -0.01830 A5 0.00019 -0.00303 -0.00252 0.00651 -0.01887 A6 0.00046 0.00094 0.00078 -0.00528 -0.00372 A7 -0.03998 -0.00342 1.14105 -0.65688 0.11106 A8 0.02152 -0.00347 -1.14818 1.19396 -0.07236 A9 0.00217 -0.00736 0.04196 0.53286 0.20663 A10 0.00122 0.00152 0.00347 0.03417 -0.02054 A11 -0.00179 -0.00073 -0.01105 0.11019 0.15672 A12 -0.00033 0.00046 -0.00157 0.00643 0.03780 A13 -0.00019 0.00094 -0.00170 -0.00760 -0.00937 A14 0.00009 -0.00083 -0.00350 -0.00885 -0.00471 D1 0.00544 0.00128 0.01560 -0.00327 0.03453 D2 0.00126 -0.00122 0.00495 0.00797 0.00581 D3 0.00924 0.00050 0.00489 -0.03670 0.00556 D4 -0.00770 -0.00081 -0.00050 0.02175 0.00757 D5 -0.00093 0.00566 -0.00200 0.00224 -0.00139 D6 0.00385 -0.00185 -0.10950 0.12977 0.04752 D7 -0.01041 -0.00190 0.11824 0.11391 -0.06553 D8 0.00371 0.00452 0.02860 -0.02868 -0.02105 D9 0.00177 -0.00050 -0.00204 -0.00151 0.03819 D10 -0.00133 -0.00101 0.03674 0.20638 0.11449 D11 -0.00052 0.00061 0.00804 -0.00903 0.00238 D12 -0.00407 -0.00065 -0.01088 0.01350 -0.04707 D13 0.00373 0.00203 0.00991 -0.00559 0.01069 B11 B12 B13 B14 B15 B11 0.39358 B12 -0.00571 0.51788 B13 0.00022 0.00676 0.38672 B14 -0.00117 -0.00037 0.00172 0.39042 B15 -0.00208 0.00563 0.00018 0.00831 0.37405 A1 -0.00079 0.02413 -0.00063 -0.00154 0.00288 A2 0.00020 0.00422 0.00062 -0.00261 0.00533 A3 0.00886 -0.09463 0.00435 0.00696 0.01130 A4 0.00109 0.00300 -0.00119 0.00064 -0.00011 A5 -0.00120 0.00367 -0.00016 0.00022 0.00129 A6 -0.00033 0.00006 -0.00022 -0.00058 0.00133 A7 0.03985 0.06526 0.03084 0.01317 0.01745 A8 -0.00672 -0.22563 -0.03269 0.01933 -0.00313 A9 0.02603 -0.08196 -0.00805 0.03804 -0.00989 A10 -0.01334 0.01000 -0.00231 0.00019 0.00012 A11 0.00340 0.02108 -0.02002 0.02078 -0.01052 A12 0.00360 -0.04191 0.00190 0.00101 -0.00411 A13 -0.00186 0.04463 -0.00161 0.00021 -0.01142 A14 0.00363 0.04444 0.00490 -0.01746 0.00082 D1 -0.00998 0.02818 0.00212 0.00057 -0.00457 D2 -0.00064 0.04051 -0.00163 0.00089 -0.00125 D3 -0.00074 -0.00798 -0.00126 -0.00013 -0.00084 D4 0.00122 0.00336 -0.00080 0.00075 -0.00172 D5 0.00231 -0.00227 -0.00036 0.00054 0.00025 D6 -0.07525 0.01607 -0.01153 0.00192 0.00834 D7 0.09304 -0.04679 0.00796 0.01434 -0.00226 D8 -0.03284 0.09633 -0.00997 -0.00428 0.00310 D9 -0.00262 -0.00371 0.00347 0.00039 -0.00095 D10 0.01184 0.03422 0.00124 0.01395 0.00673 D11 -0.00186 -0.00793 -0.00563 0.00004 -0.00012 D12 -0.00250 -0.01311 0.00160 0.00864 0.01804 D13 -0.00206 0.01560 -0.00256 -0.01458 -0.00963 A1 A2 A3 A4 A5 A1 0.26283 A2 0.11503 0.28798 A3 -0.08374 -0.01121 0.84758 A4 -0.00137 -0.00101 -0.03167 0.26869 A5 -0.00605 -0.00649 0.02653 0.09602 0.26761 A6 0.00455 0.02338 0.13811 -0.02081 0.00760 A7 0.02805 -0.04653 -0.30026 0.00741 0.00811 A8 -0.15152 0.00131 1.11860 -0.01064 -0.01082 A9 -0.08897 -0.06726 0.51119 -0.01028 -0.01513 A10 -0.00261 -0.00419 0.00637 -0.00720 -0.00042 A11 -0.02551 0.01362 0.17673 -0.01165 -0.00922 A12 -0.00102 0.00140 0.00965 -0.00088 0.00059 A13 -0.00098 -0.00220 -0.01793 -0.00001 -0.00062 A14 -0.00012 0.00167 0.00869 -0.00161 -0.00159 D1 -0.02689 -0.06566 -0.08815 -0.00013 0.00631 D2 0.04217 -0.03430 -0.15901 -0.00006 0.00008 D3 0.00316 0.00208 -0.01086 -0.01061 -0.04786 D4 -0.00519 -0.00233 0.00145 0.04752 0.01671 D5 0.00424 -0.01047 -0.02748 -0.00507 0.00386 D6 -0.00452 -0.00988 -0.03799 0.00335 -0.00275 D7 -0.03392 -0.05669 0.24548 -0.02535 0.02154 D8 0.03433 -0.05877 -0.37526 0.01255 0.00957 D9 -0.00074 -0.00217 0.00480 -0.00230 -0.00105 D10 -0.02930 -0.05799 0.02518 -0.00527 -0.00209 D11 0.00084 0.00062 -0.00219 0.00126 0.00043 D12 -0.00996 0.00461 0.03550 -0.00069 0.00039 D13 0.01374 -0.00842 -0.10406 0.00235 0.00092 A6 A7 A8 A9 A10 A6 0.29795 A7 0.00372 12.07105 A8 -0.01213 -12.42288 16.03532 A9 -0.01344 -0.04435 2.75457 3.26281 A10 -0.00143 -0.02169 0.05568 0.07479 0.19737 A11 -0.00367 -0.09872 0.64929 0.78896 0.00625 A12 0.00061 -0.00756 0.02290 0.00513 -0.00608 A13 0.00081 0.01728 -0.07810 -0.09664 -0.00107 A14 -0.00082 -0.02453 -0.02123 -0.03997 -0.00241 D1 0.00019 0.13016 -0.22961 0.02817 -0.00077 D2 0.00140 0.06261 -0.22209 -0.02066 -0.00083 D3 -0.00851 -0.00157 0.03780 -0.01680 -0.00873 D4 -0.00454 0.02214 -0.04797 0.03648 -0.00565 D5 -0.02684 -0.01667 0.02515 0.00850 0.00038 D6 -0.00047 -0.71431 0.93415 -0.01532 0.10305 D7 -0.00485 0.71789 0.36260 1.24646 -0.06941 D8 0.00482 0.48333 -0.77415 -0.25898 0.04778 D9 0.00043 -0.10418 0.16816 0.01011 -0.00249 D10 -0.00495 0.10834 1.12600 1.35899 0.00635 D11 -0.00027 -0.02193 0.01202 -0.01410 -0.02647 D12 0.00178 -0.10690 0.13055 -0.08922 -0.00114 D13 -0.00014 0.12632 -0.16318 -0.04258 0.00486 A11 A12 A13 A14 D1 A11 0.82504 A12 0.14767 0.29846 A13 -0.01309 0.00546 0.26261 A14 -0.01443 -0.02203 0.09035 0.26334 D1 0.00062 -0.00003 -0.00382 -0.00161 0.18012 D2 -0.07784 -0.00365 0.00321 -0.00308 0.10855 D3 -0.00416 -0.00108 0.00171 0.00243 0.00293 D4 0.00707 -0.00018 -0.00238 -0.00195 0.00130 D5 0.00055 0.00048 -0.00007 -0.00065 0.01653 D6 0.02740 -0.01573 0.02025 -0.01070 -0.02632 D7 0.02702 0.01813 -0.04122 -0.03183 0.03287 D8 -0.33430 -0.03466 0.03315 -0.04770 0.06504 D9 -0.00056 0.01750 0.00112 -0.00034 -0.00326 D10 0.17881 -0.02769 -0.01982 -0.06059 0.04018 D11 0.02725 0.02694 -0.00389 0.00433 -0.00017 D12 -0.06290 0.00719 -0.02257 -0.05047 -0.00293 D13 -0.07472 0.00489 0.05646 0.01271 0.00041 D2 D3 D4 D5 D6 D2 0.23458 D3 -0.00159 0.15250 D4 -0.00302 -0.03223 0.13705 D5 0.03588 -0.02011 -0.01552 0.09872 D6 0.01397 0.00285 -0.00838 0.00561 2.70181 D7 0.11429 -0.09954 -0.04324 -0.00505 -2.54378 D8 0.22028 -0.00302 0.00197 -0.00574 0.59397 D9 0.00101 -0.00078 -0.00407 -0.00136 0.38257 D10 0.06181 -0.00548 0.01406 0.00149 0.15531 D11 0.00140 0.00008 -0.00023 -0.00167 0.01434 D12 -0.01123 0.00131 -0.00044 0.00077 0.01510 D13 0.03193 -0.00011 -0.00162 -0.00192 0.00392 D7 D8 D9 D10 D11 D7 3.55163 D8 -0.22772 1.10505 D9 -0.34732 -0.12047 0.27476 D10 0.62172 0.38706 0.03507 1.15158 D11 -0.01459 0.00554 0.00413 -0.06132 0.09916 D12 -0.00624 0.01485 -0.00386 -0.00068 -0.01655 D13 0.04826 0.19274 0.00466 0.16495 -0.01749 D12 D13 D12 0.15913 D13 -0.06337 0.19799 ANGLE THETA= 121.92314 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 81 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05035 -0.00013 0.00000 -0.00031 -0.00031 2.05004 B2 2.04682 0.00065 0.00000 0.00165 0.00165 2.04847 B3 2.84983 -0.00001 0.00000 -0.00009 -0.00009 2.84975 B4 2.48703 -0.00001 0.00000 0.00005 0.00005 2.48708 B5 2.02648 0.00053 0.00000 0.00122 0.00122 2.02770 B6 2.03004 -0.00043 0.00000 -0.00102 -0.00102 2.02902 B7 2.03420 -0.00010 0.00000 -0.00024 -0.00024 2.03396 B8 7.04464 -0.00040 0.00000 -0.00117 -0.00117 7.04347 B9 6.02895 0.00011 0.00000 0.00003 0.00003 6.02898 B10 2.48721 -0.00001 0.00000 -0.00015 -0.00015 2.48706 B11 2.02641 0.00057 0.00000 0.00132 0.00132 2.02773 B12 2.84966 0.00004 0.00000 0.00009 0.00009 2.84975 B13 2.03411 -0.00007 0.00000 -0.00014 -0.00014 2.03397 B14 2.04974 0.00011 0.00000 0.00027 0.00027 2.05001 B15 2.04740 0.00041 0.00000 0.00104 0.00104 2.04844 A1 1.88119 0.00001 0.00000 0.00007 0.00007 1.88126 A2 1.92615 0.00003 0.00000 0.00014 0.00014 1.92629 A3 2.16386 -0.00001 0.00000 0.00010 0.00010 2.16396 A4 2.12555 -0.00004 0.00000 -0.00023 -0.00023 2.12531 A5 2.12847 -0.00002 0.00000 -0.00007 -0.00007 2.12840 A6 2.02666 -0.00001 0.00000 -0.00008 -0.00008 2.02658 A7 1.69164 -0.00054 0.00000 -0.00022 -0.00022 1.69142 A8 1.42222 0.00020 0.00000 -0.00003 -0.00003 1.42220 A9 1.42208 -0.00004 0.00000 0.00006 0.00006 1.42213 A10 1.34533 0.00000 0.00000 0.00006 0.00006 1.34538 A11 2.16394 0.00008 0.00000 0.00007 0.00007 2.16400 A12 2.09079 0.00000 0.00000 0.00004 0.00004 2.09083 A13 1.92331 0.00000 0.00000 -0.00007 -0.00007 1.92324 A14 1.92634 0.00001 0.00000 -0.00005 -0.00005 1.92629 D1 2.10080 0.00003 0.00000 0.00061 0.00061 2.10141 D2 0.53172 -0.00005 0.00000 -0.00039 -0.00039 0.53134 D3 -0.04915 -0.00002 0.00000 -0.00008 -0.00008 -0.04923 D4 3.08527 0.00000 0.00000 0.00008 0.00008 3.08535 D5 3.07711 -0.00003 0.00000 -0.00009 -0.00009 3.07702 D6 1.12891 0.00000 0.00000 -0.00001 -0.00001 1.12890 D7 1.15483 -0.00009 0.00000 -0.00004 -0.00004 1.15479 D8 -0.93173 0.00007 0.00000 0.00009 0.00009 -0.93165 D9 1.25859 -0.00001 0.00000 0.00004 0.00004 1.25863 D10 1.15495 -0.00007 0.00000 -0.00012 -0.00012 1.15483 D11 -1.92005 -0.00001 0.00000 0.00004 0.00004 -1.92001 D12 -3.67574 -0.00005 0.00000 -0.00043 -0.00043 -3.67616 D13 0.53115 0.00001 0.00000 0.00026 0.00026 0.53141 Item Value Threshold Pt 69 Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in energy=-2.067546D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084836( 1) 3 3 H 1 1.084001( 2) 2 107.788( 16) 4 4 C 1 1.508021( 3) 3 110.368( 17) 2 120.402( 30) 0 5 5 C 4 1.316104( 4) 1 123.986( 18) 3 30.443( 31) 0 6 6 H 5 1.073012( 5) 4 121.771( 19) 1 -2.821( 32) 0 7 7 H 5 1.073709( 6) 4 121.949( 20) 1 176.777( 33) 0 8 8 H 4 1.076323( 7) 1 116.115( 21) 5 176.300( 34) 0 9 9 H 5 3.727242( 8) 4 96.911( 22) 1 64.681( 35) 0 10 10 C 5 3.190399( 9) 4 81.486( 23) 1 66.165( 36) 0 11 11 C 10 1.316094( 10) 5 81.482( 24) 4 -53.379( 37) 0 12 12 H 10 1.073030( 11) 5 77.085( 25) 4 72.114( 38) 0 13 13 C 11 1.508020( 12) 10 123.988( 26) 5 66.167( 39) 0 14 14 H 11 1.076331( 13) 10 119.796( 27) 5 -110.009( 40) 0 15 15 H 13 1.084819( 14) 11 110.193( 28) 10 -210.629( 41) 0 16 16 H 13 1.083988( 15) 11 110.368( 29) 10 30.448( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084836 3 1 0 1.032178 0.000000 -0.331159 4 6 0 -0.718341 1.219342 -0.520883 5 6 0 -0.425265 1.816808 -1.656343 6 1 0 0.390029 1.490064 -2.272695 7 1 0 -0.991267 2.653237 -2.020868 8 1 0 -1.553405 1.563414 0.064570 9 1 0 -1.360219 -1.006404 -3.903045 10 6 0 -1.488863 -0.948956 -2.838692 11 6 0 -0.592225 -1.426576 -2.002018 12 1 0 -2.387246 -0.474285 -2.493748 13 6 0 -0.692031 -1.309061 -0.501900 14 1 0 0.305472 -1.882203 -2.382849 15 1 0 -0.214696 -2.159661 -0.027068 16 1 0 -1.730909 -1.297237 -0.192671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084836 0.000000 3 H 1.084001 1.752266 0.000000 4 C 1.508021 2.140361 2.141754 0.000000 5 C 2.495018 3.315978 2.679747 1.316104 0.000000 6 H 2.745461 3.693972 2.530258 2.090603 1.073012 7 H 3.479395 4.203294 3.740203 2.092964 1.073709 8 H 2.204880 2.428636 3.047311 1.076323 2.073271 9 H 4.254034 5.267068 4.415289 4.099387 3.727242 10 C 3.342963 4.302477 3.680202 3.266108 3.190399 11 C 2.528621 3.451741 2.732320 3.034888 3.266023 12 H 3.484633 4.327835 4.073598 3.089630 3.130451 13 C 1.563474 2.170318 2.171564 2.528612 3.342898 14 H 3.051880 3.957378 2.877537 3.759613 3.839853 15 H 2.170475 2.438557 2.512230 3.451836 4.302462 16 H 2.171633 2.512149 3.055594 2.732432 3.680261 6 7 8 9 10 6 H 0.000000 7 H 1.823285 0.000000 8 H 3.040579 2.419250 0.000000 9 H 3.457421 4.131790 4.731095 0.000000 10 C 3.130401 3.727229 3.839935 1.073638 0.000000 11 C 3.089478 4.099325 3.759613 2.092908 1.316094 12 H 3.408928 3.457422 3.375278 1.823200 1.073030 13 C 3.484490 4.254012 3.051879 3.479349 2.495038 14 H 3.375125 4.731045 4.617094 2.419204 2.073254 15 H 4.327704 5.267095 3.957502 4.203026 3.315801 16 H 4.073564 4.415385 2.877673 3.740171 2.679797 11 12 13 14 15 11 C 0.000000 12 H 2.090636 0.000000 13 C 1.508020 2.745554 0.000000 14 H 1.076331 3.040603 2.204874 0.000000 15 H 2.140180 3.693910 1.084819 2.428427 0.000000 16 H 2.141744 2.530412 1.083988 3.047279 1.752170 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7881 H2-C1-C4=110.2067 H3-C1-C4=110.3683 C1-C4-C5=123.9858 C4-C5-H6=121.7715 C4-C5-H7=121.9486 H6-C5-H7=116.2788 C1-C4-H8=116.1148 C5-C4-H8=119.797 C4-C5-H9= 96.911 H6-C5-H9= 67.2755 H7-C5-H9=104.6663 C4-C5-C10= 81.4859 H6-C5-C10= 77.0822 H7-C5-C10=111.9483 H9-C5-C10= 15.4957 C5-C10-C11= 81.4822 C5-C10-H12= 77.0848 C11-C10-H12=121.7742 C10-C11-C13=123.9883 C10-C11-H14=119.7956 C13-C11-H14=116.1138 C11-C13-H15=110.1934 C11-C13-H16=110.3683 H15-C13-H16=107.7817 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748365 1.180624 0.226127 2 1 0 1.214130 2.100464 -0.111257 3 1 0 0.787248 1.167685 1.309353 4 6 0 1.478985 -0.011139 -0.339581 5 6 0 1.572216 -1.174052 0.269575 6 1 0 1.161132 -1.334038 1.247721 7 1 0 2.057451 -2.016688 -0.185794 8 1 0 1.888686 0.109508 -1.327538 9 1 0 -2.057598 -2.016523 0.185766 10 6 0 -1.572299 -1.173992 -0.269563 11 6 0 -1.478936 -0.011091 0.339575 12 1 0 -1.161261 -1.334081 -1.247730 13 6 0 -0.748270 1.180642 -0.226130 14 1 0 -1.888629 0.109588 1.327541 15 1 0 -1.214253 2.100350 0.111258 16 1 0 -0.787268 1.167781 -1.309340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7697022 3.0833853 2.1241606 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7785084401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687037611 A.U. after 12 cycles Convg = 0.9289D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676736 0.000019314 -0.001260905 2 1 0.000223187 0.000004071 -0.000112088 3 1 -0.000003277 -0.000030367 -0.000266631 4 6 0.000458375 0.000819140 0.000783158 5 6 0.000798881 0.003672129 0.002398748 6 1 0.000088320 0.000446885 0.000156977 7 1 0.000065247 0.000385791 0.000359871 8 1 0.000012935 -0.000057297 0.000114998 9 1 0.000020779 -0.000522406 -0.000169373 10 6 -0.000547424 -0.004159799 -0.001437441 11 6 -0.000247177 -0.001191976 -0.000102424 12 1 -0.000102056 -0.000406331 -0.000237867 13 6 -0.001156813 0.000791682 -0.000314852 14 1 0.000050136 -0.000057742 0.000103494 15 1 -0.000220408 0.000043448 0.000077675 16 1 -0.000117444 0.000243458 -0.000093340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159799 RMS 0.001000006 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000112( 1) 3 H 1 0.000078( 2) 2 -0.000457( 16) 4 C 1 -0.000134( 3) 3 -0.000440( 17) 2 -0.000008( 30) 0 5 C 4 -0.001287( 4) 1 -0.006055( 18) 3 -0.000826( 31) 0 6 H 5 -0.000159( 5) 4 0.000408( 19) 1 -0.000703( 32) 0 7 H 5 0.000144( 6) 4 -0.000471( 20) 1 0.000785( 33) 0 8 H 4 0.000034( 7) 1 -0.000243( 21) 5 0.000064( 34) 0 9 H 5 0.000493( 8) 4 -0.001034( 22) 1 -0.001361( 35) 0 10 C 5 0.005630( 9) 4 -0.000619( 23) 1 0.000260( 36) 0 11 C 10 -0.001300( 10) 5 -0.000551( 24) 4 0.008136( 37) 0 12 H 10 -0.000171( 11) 5 0.000908( 25) 4 0.000101( 38) 0 13 C 11 -0.000146( 12) 10 -0.005863( 26) 5 -0.001015( 39) 0 14 H 11 0.000030( 13) 10 0.000249( 27) 5 -0.000047( 40) 0 15 H 13 -0.000097( 14) 11 0.000281( 28) 10 -0.000323( 41) 0 16 H 13 0.000089( 15) 11 -0.000212( 29) 10 -0.000483( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008135710 RMS 0.002078134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 69 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38302 B2 0.00885 0.36618 B3 0.00622 0.01134 0.50806 B4 0.00436 0.00051 0.06033 0.73802 B5 0.00194 -0.00255 0.00088 0.01211 0.39737 B6 -0.00026 0.00016 0.00010 0.00998 0.00546 B7 0.00072 -0.00077 0.00779 0.00601 0.00076 B8 -0.00289 -0.00314 0.00243 0.00055 -0.00149 B9 0.00536 0.00298 -0.03149 -0.00249 -0.01471 B10 -0.00121 0.00854 -0.01559 0.00177 0.00517 B11 -0.00034 -0.00150 -0.00340 0.00488 -0.00226 B12 -0.00313 0.00742 -0.03973 -0.02191 0.00211 B13 -0.00021 0.00016 0.00141 0.00253 0.00070 B14 0.00465 -0.00087 -0.00572 -0.00065 -0.00116 B15 -0.00731 -0.00667 0.00847 0.00138 -0.00255 A1 0.00402 0.02075 -0.02238 -0.02852 -0.00159 A2 -0.01150 0.01039 0.01642 0.00161 0.00207 A3 0.02334 -0.01873 0.07745 0.18442 -0.01708 A4 -0.00122 -0.00026 -0.00118 0.01395 0.00109 A5 0.00162 -0.00148 0.01046 0.01037 -0.02233 A6 -0.00104 0.00392 0.04184 -0.04112 -0.00605 A7 -0.00607 -0.01036 0.00440 -0.03796 -0.01651 A8 0.03601 -0.02580 -0.06640 0.23950 -0.00499 A9 0.00715 0.00931 -0.12202 -0.00583 -0.01094 A10 0.00161 0.00453 0.00710 0.00060 0.00224 A11 0.00457 0.00365 -0.07570 -0.00222 0.00467 A12 0.00131 -0.00170 -0.00080 0.00111 0.00066 A13 0.00322 -0.00133 0.01543 -0.00026 -0.00016 A14 -0.00206 0.00358 0.00291 0.00502 -0.00007 D1 0.00390 0.01249 0.00913 -0.06145 0.00874 D2 -0.00900 0.01086 -0.00123 -0.05252 -0.00253 D3 -0.00069 0.00225 -0.01032 0.00436 0.01164 D4 -0.00041 0.00010 0.00527 -0.00117 -0.00348 D5 -0.00046 -0.00110 -0.00371 0.01249 0.00124 D6 0.00106 0.01137 -0.00080 0.01747 0.00286 D7 0.00537 -0.01700 0.03359 0.01840 -0.03384 D8 -0.00627 0.00979 0.06309 -0.13306 -0.00654 D9 -0.00166 0.00268 -0.00395 0.00798 0.00250 D10 0.00784 0.00322 -0.03311 -0.08829 -0.00853 D11 0.00130 -0.00117 0.00226 -0.00298 -0.00079 D12 0.00606 -0.00744 0.02769 0.02549 -0.00876 D13 -0.00133 0.00724 0.00594 -0.03573 0.00621 B6 B7 B8 B9 B10 B6 0.39331 B7 0.00127 0.38814 B8 -0.00003 -0.00237 0.16723 B9 -0.00267 0.00033 -0.10288 0.26432 B10 0.01124 0.00529 0.00761 0.02839 0.68241 B11 0.00166 0.00023 0.00310 0.00336 0.00427 B12 -0.00068 0.00107 0.00477 -0.03419 0.06220 B13 0.00032 -0.00088 -0.00234 0.00280 0.00909 B14 0.00094 0.00039 -0.00011 0.00649 0.00330 B15 0.00090 0.00024 0.00342 -0.00325 0.00783 A1 0.00036 0.00247 0.00128 -0.01270 0.00465 A2 -0.00081 0.00799 -0.00446 -0.00692 -0.01271 A3 0.01108 -0.02275 -0.01684 0.10349 -0.05945 A4 -0.02086 0.00427 -0.00171 0.00062 -0.01854 A5 0.00093 -0.00277 -0.00123 0.00615 -0.01959 A6 0.00023 0.00090 0.00058 -0.00512 -0.00385 A7 -0.00877 0.00908 1.20427 -0.66934 0.06355 A8 0.01042 -0.01114 -1.18972 1.19353 -0.02080 A9 -0.00961 -0.01024 0.02900 0.54035 0.20473 A10 0.00055 0.00133 0.00259 0.03456 -0.02040 A11 -0.00389 -0.00142 -0.01446 0.11124 0.15839 A12 -0.00025 0.00046 -0.00162 0.00634 0.03808 A13 0.00084 0.00122 -0.00042 -0.00822 -0.00946 A14 -0.00025 -0.00095 -0.00410 -0.00869 -0.00435 D1 -0.00633 -0.00158 0.00275 0.00423 0.03244 D2 -0.00062 -0.00163 0.00317 0.00924 0.00498 D3 0.00841 0.00030 0.00402 -0.03616 0.00534 D4 -0.00885 -0.00110 -0.00181 0.02248 0.00746 D5 -0.00038 0.00580 -0.00136 0.00189 -0.00136 D6 -0.00367 -0.00407 -0.12002 0.13398 0.05040 D7 0.00734 0.00292 0.14063 0.10336 -0.06787 D8 0.00256 0.00451 0.02896 -0.02753 -0.02419 D9 -0.00016 -0.00100 -0.00435 -0.00032 0.03821 D10 -0.00635 -0.00210 0.03203 0.20977 0.11220 D11 0.00002 0.00073 0.00860 -0.00938 0.00254 D12 0.00464 0.00152 -0.00102 0.00803 -0.04616 D13 -0.00339 0.00031 0.00219 -0.00104 0.00933 B11 B12 B13 B14 B15 B11 0.39684 B12 -0.00134 0.51846 B13 0.00043 0.00627 0.38662 B14 -0.00184 0.00044 0.00193 0.39001 B15 -0.00131 0.00871 0.00053 0.00749 0.37344 A1 -0.00255 0.02428 -0.00038 -0.00200 0.00149 A2 -0.00328 0.00453 0.00112 -0.00351 0.00258 A3 -0.00113 -0.09468 0.00566 0.00469 0.00377 A4 -0.00080 0.00256 -0.00100 0.00034 -0.00137 A5 -0.00233 0.00308 -0.00010 0.00015 0.00066 A6 -0.00004 0.00003 -0.00026 -0.00051 0.00155 A7 -0.01017 0.03069 0.03239 0.01289 -0.00696 A8 0.01705 -0.19291 -0.03104 0.01420 0.00215 A9 0.04149 -0.08060 -0.00990 0.04114 0.00129 A10 -0.01242 0.01023 -0.00240 0.00033 0.00073 A11 0.00650 0.02251 -0.02022 0.02103 -0.00873 A12 0.00354 -0.04176 0.00193 0.00095 -0.00421 A13 -0.00326 0.04436 -0.00146 -0.00003 -0.01238 A14 0.00414 0.04472 0.00487 -0.01744 0.00110 D1 0.00544 0.02943 0.00027 0.00370 0.00661 D2 0.00173 0.04041 -0.00195 0.00146 0.00058 D3 0.00034 -0.00793 -0.00139 0.00010 -0.00005 D4 0.00275 0.00353 -0.00097 0.00104 -0.00063 D5 0.00157 -0.00237 -0.00028 0.00041 -0.00026 D6 -0.06467 0.01936 -0.01244 0.00328 0.01507 D7 0.06886 -0.05191 0.01041 0.01046 -0.01857 D8 -0.03184 0.09472 -0.01033 -0.00353 0.00448 D9 -0.00003 -0.00329 0.00319 0.00085 0.00085 D10 0.01817 0.03393 0.00036 0.01550 0.01164 D11 -0.00256 -0.00795 -0.00554 -0.00011 -0.00064 D12 -0.01401 -0.01441 0.00293 0.00642 0.00983 D13 0.00724 0.01630 -0.00369 -0.01268 -0.00286 A1 A2 A3 A4 A5 A1 0.26258 A2 0.11454 0.28701 A3 -0.08470 -0.01311 0.84447 A4 -0.00135 -0.00097 -0.03118 0.26895 A5 -0.00588 -0.00616 0.02764 0.09631 0.26783 A6 0.00459 0.02346 0.13827 -0.02081 0.00758 A7 0.03961 -0.02369 -0.22897 0.02353 0.01969 A8 -0.16478 -0.02492 1.04349 -0.02479 -0.01918 A9 -0.08810 -0.06552 0.51277 -0.01154 -0.01707 A10 -0.00262 -0.00423 0.00609 -0.00734 -0.00057 A11 -0.02589 0.01288 0.17413 -0.01236 -0.00981 A12 -0.00109 0.00126 0.00926 -0.00093 0.00057 A13 -0.00099 -0.00222 -0.01769 0.00016 -0.00042 A14 -0.00021 0.00150 0.00813 -0.00175 -0.00170 D1 -0.02597 -0.06383 -0.08632 -0.00134 0.00438 D2 0.04245 -0.03375 -0.15800 -0.00014 -0.00016 D3 0.00325 0.00224 -0.01064 -0.01068 -0.04799 D4 -0.00512 -0.00220 0.00150 0.04738 0.01651 D5 0.00421 -0.01052 -0.02747 -0.00500 0.00396 D6 -0.00504 -0.01091 -0.04287 0.00155 -0.00449 D7 -0.03386 -0.05659 0.25060 -0.02218 0.02511 D8 0.03519 -0.05706 -0.37086 0.01314 0.00974 D9 -0.00069 -0.00206 0.00458 -0.00258 -0.00141 D10 -0.02854 -0.05648 0.02797 -0.00545 -0.00274 D11 0.00078 0.00050 -0.00236 0.00130 0.00051 D12 -0.01048 0.00358 0.03504 0.00037 0.00189 D13 0.01432 -0.00726 -0.10281 0.00164 -0.00023 A6 A7 A8 A9 A10 A6 0.29794 A7 0.00185 12.63938 A8 -0.00998 -12.79326 16.20855 A9 -0.01359 -0.16262 2.87066 3.26507 A10 -0.00143 -0.02965 0.06258 0.07547 0.19744 A11 -0.00361 -0.12953 0.67236 0.79365 0.00660 A12 0.00062 -0.00804 0.02244 0.00567 -0.00605 A13 0.00081 0.02891 -0.08859 -0.09739 -0.00116 A14 -0.00081 -0.02993 -0.01742 -0.03901 -0.00234 D1 0.00003 0.01292 -0.11388 0.03006 -0.00012 D2 0.00135 0.04632 -0.20423 -0.02141 -0.00078 D3 -0.00852 -0.00950 0.04587 -0.01682 -0.00869 D4 -0.00455 0.01019 -0.03651 0.03685 -0.00558 D5 -0.02683 -0.01084 0.01964 0.00827 0.00035 D6 -0.00039 -0.80968 1.01314 -0.00512 0.10396 D7 -0.00485 0.92129 0.18153 1.23191 -0.07104 D8 0.00468 0.48613 -0.76636 -0.26507 0.04750 D9 0.00042 -0.12520 0.18760 0.01120 -0.00234 D10 -0.00508 0.06517 1.17366 1.35680 0.00647 D11 -0.00026 -0.01685 0.00679 -0.01405 -0.02650 D12 0.00186 -0.01708 0.04415 -0.09196 -0.00170 D13 -0.00024 0.05589 -0.09330 -0.04166 0.00525 A11 A12 A13 A14 D1 A11 0.82658 A12 0.14773 0.29845 A13 -0.01359 0.00542 0.26272 A14 -0.01415 -0.02203 0.09025 0.26339 D1 0.00524 0.00051 -0.00453 -0.00066 0.18161 D2 -0.07728 -0.00355 0.00318 -0.00296 0.10773 D3 -0.00385 -0.00104 0.00168 0.00249 0.00290 D4 0.00756 -0.00013 -0.00247 -0.00185 0.00164 D5 0.00031 0.00045 -0.00002 -0.00070 0.01632 D6 0.03183 -0.01545 0.01902 -0.00986 -0.01636 D7 0.01813 0.01741 -0.03913 -0.03356 0.01891 D8 -0.33488 -0.03455 0.03362 -0.04777 0.05892 D9 0.00032 0.01758 0.00094 -0.00016 -0.00224 D10 0.18029 -0.02743 -0.01987 -0.06027 0.03782 D11 0.02706 0.02691 -0.00387 0.00429 -0.00011 D12 -0.06655 0.00680 -0.02193 -0.05120 -0.00538 D13 -0.07196 0.00522 0.05605 0.01327 0.00110 D2 D3 D4 D5 D6 D2 0.23428 D3 -0.00167 0.15249 D4 -0.00307 -0.03222 0.13710 D5 0.03590 -0.02012 -0.01555 0.09873 D6 0.01491 0.00346 -0.00728 0.00506 2.71365 D7 0.11361 -0.10032 -0.04490 -0.00418 -2.56593 D8 0.21918 -0.00347 0.00139 -0.00547 0.59113 D9 0.00100 -0.00073 -0.00394 -0.00143 0.38468 D10 0.06097 -0.00571 0.01392 0.00154 0.15773 D11 0.00146 0.00009 -0.00023 -0.00167 0.01396 D12 -0.01084 0.00124 -0.00083 0.00099 0.00692 D13 0.03140 -0.00015 -0.00144 -0.00204 0.00981 D7 D8 D9 D10 D11 D7 3.58989 D8 -0.21987 1.10371 D9 -0.35076 -0.12138 0.27505 D10 0.62017 0.38409 0.03502 1.14926 D11 -0.01414 0.00583 0.00411 -0.06116 0.09915 D12 0.00607 0.01923 -0.00484 0.00048 -0.01653 D13 0.04012 0.18901 0.00524 0.16343 -0.01744 D12 D13 D12 0.16193 D13 -0.06470 0.19828 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.05298 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 81 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05004 0.00000 0.00003 -0.00003 0.00000 2.05004 B2 2.04847 -0.00005 -0.00017 0.00009 -0.00008 2.04838 B3 2.84975 0.00000 0.00001 0.00001 0.00002 2.84977 B4 2.48708 0.00000 -0.00001 -0.00002 -0.00002 2.48705 B5 2.02770 -0.00003 -0.00013 0.00008 -0.00004 2.02766 B6 2.02902 0.00003 0.00011 -0.00005 0.00006 2.02907 B7 2.03396 0.00001 0.00002 0.00000 0.00002 2.03398 B8 7.04347 0.00006 0.00010 0.00004 0.00014 7.04361 B9 6.02898 0.00000 -0.00002 0.00003 0.00001 6.02899 B10 2.48706 -0.00001 0.00002 -0.00001 0.00000 2.48706 B11 2.02773 -0.00005 -0.00014 0.00005 -0.00009 2.02764 B12 2.84975 -0.00001 -0.00001 -0.00003 -0.00004 2.84971 B13 2.03397 0.00000 0.00001 -0.00001 0.00000 2.03397 B14 2.05001 0.00000 -0.00003 0.00003 0.00000 2.05001 B15 2.04844 -0.00002 -0.00011 0.00006 -0.00005 2.04839 A1 1.88126 0.00001 -0.00001 -0.00002 -0.00003 1.88123 A2 1.92629 0.00000 -0.00001 -0.00003 -0.00005 1.92624 A3 2.16396 0.00001 -0.00001 -0.00001 -0.00002 2.16394 A4 2.12531 0.00001 0.00002 0.00003 0.00006 2.12537 A5 2.12840 0.00000 0.00001 0.00001 0.00001 2.12842 A6 2.02658 0.00000 0.00001 0.00000 0.00001 2.02659 A7 1.69142 0.00008 0.00003 0.00003 0.00006 1.69147 A8 1.42220 -0.00002 0.00000 0.00003 0.00003 1.42223 A9 1.42213 -0.00001 0.00000 -0.00004 -0.00005 1.42209 A10 1.34538 0.00000 -0.00001 -0.00002 -0.00003 1.34536 A11 2.16400 0.00000 -0.00001 0.00004 0.00003 2.16404 A12 2.09083 0.00000 0.00000 -0.00001 -0.00001 2.09082 A13 1.92324 0.00001 0.00001 0.00006 0.00007 1.92331 A14 1.92629 0.00000 0.00001 0.00003 0.00004 1.92633 D1 2.10141 -0.00008 -0.00006 -0.00045 -0.00051 2.10090 D2 0.53134 0.00000 0.00004 0.00015 0.00020 0.53153 D3 -0.04923 -0.00001 0.00001 -0.00007 -0.00006 -0.04930 D4 3.08535 -0.00001 -0.00001 -0.00006 -0.00007 3.08527 D5 3.07702 0.00000 0.00001 -0.00002 -0.00002 3.07701 D6 1.12890 -0.00001 0.00000 -0.00004 -0.00004 1.12886 D7 1.15479 0.00002 0.00000 -0.00003 -0.00002 1.15477 D8 -0.93165 -0.00001 -0.00001 0.00001 0.00000 -0.93164 D9 1.25863 -0.00001 -0.00001 -0.00003 -0.00004 1.25859 D10 1.15483 0.00001 0.00001 0.00004 0.00005 1.15488 D11 -1.92001 0.00000 0.00000 0.00001 0.00000 -1.92001 D12 -3.67616 0.00005 0.00005 0.00021 0.00025 -3.67591 D13 0.53141 -0.00005 -0.00002 -0.00024 -0.00027 0.53114 Item Value Threshold Pt 69 Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in energy=-4.869757D-08 Optimization completed. -- Optimized point # 69 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0848 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0001 ! ! B3 1.508 -DE/DX = -0.0001 ! ! B4 1.3161 -DE/DX = -0.0013 ! ! B5 1.073 -DE/DX = -0.0002 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0763 -DE/DX = 0.0 ! ! B8 3.7273 -DE/DX = 0.0005 ! ! B9 3.1904 -DE/DX = 0.0056 ! ! B10 1.3161 -DE/DX = -0.0013 ! ! B11 1.073 -DE/DX = -0.0002 ! ! B12 1.508 -DE/DX = -0.0001 ! ! B13 1.0763 -DE/DX = 0.0 ! ! B14 1.0848 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.7866 -DE/DX = -0.0005 ! ! A2 110.3655 -DE/DX = -0.0004 ! ! A3 123.9846 -DE/DX = -0.0061 ! ! A4 121.7747 -DE/DX = 0.0004 ! ! A5 121.9493 -DE/DX = -0.0005 ! ! A6 116.1152 -DE/DX = -0.0002 ! ! A7 96.9143 -DE/DX = -0.001 ! ! A8 81.4878 -DE/DX = -0.0006 ! ! A9 81.4796 -DE/DX = -0.0006 ! ! A10 77.0833 -DE/DX = 0.0009 ! ! A11 123.9902 -DE/DX = -0.0059 ! ! A12 119.7949 -DE/DX = 0.0002 ! ! A13 110.1975 -DE/DX = 0.0003 ! ! A14 110.3704 -DE/DX = -0.0002 ! ! D1 120.3724 -DE/DX = 0.0 ! ! D2 30.4547 -DE/DX = -0.0008 ! ! D3 -2.8244 -DE/DX = -0.0007 ! ! D4 176.7731 -DE/DX = 0.0008 ! ! D5 176.2995 -DE/DX = 0.0001 ! ! D6 64.6791 -DE/DX = -0.0014 ! ! D7 66.1635 -DE/DX = 0.0003 ! ! D8 -53.3792 -DE/DX = 0.0081 ! ! D9 72.1118 -DE/DX = 0.0001 ! ! D10 66.1697 -DE/DX = -0.001 ! ! D11 -110.0083 -DE/DX = 0.0 ! ! D12 -210.6141 -DE/DX = -0.0003 ! ! D13 30.4323 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.56561 NET REACTION COORDINATE UP TO THIS POINT = 6.89344 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084694( 1) 3 3 H 1 1.083725( 2) 2 107.791( 16) 4 4 C 1 1.508131( 3) 3 110.355( 17) 2 120.268( 30) 0 5 5 C 4 1.316035( 4) 1 124.015( 18) 3 30.103( 31) 0 6 6 H 5 1.072955( 5) 4 121.781( 19) 1 -2.760( 32) 0 7 7 H 5 1.073942( 6) 4 121.946( 20) 1 176.839( 33) 0 8 8 H 4 1.076494( 7) 1 116.090( 21) 5 176.367( 34) 0 9 9 H 5 3.747238( 8) 4 96.585( 22) 1 64.625( 35) 0 10 10 C 5 3.207105( 9) 4 81.245( 23) 1 66.154( 36) 0 11 11 C 10 1.316052( 10) 5 81.235( 24) 4 -53.283( 37) 0 12 12 H 10 1.072572( 11) 5 77.159( 25) 4 72.271( 38) 0 13 13 C 11 1.507989( 12) 10 124.019( 26) 5 66.166( 39) 0 14 14 H 11 1.076368( 13) 10 119.798( 27) 5 -110.086( 40) 0 15 15 H 13 1.085033( 14) 11 110.180( 28) 10 -210.963( 41) 0 16 16 H 13 1.083990( 15) 11 110.370( 29) 10 30.028( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084694 3 1 0 1.031896 0.000000 -0.331136 4 6 0 -0.717255 1.221203 -0.518332 5 6 0 -0.419847 1.825076 -1.649188 6 1 0 0.398036 1.502277 -2.264087 7 1 0 -0.984902 2.663445 -2.011407 8 1 0 -1.554931 1.561777 0.065747 9 1 0 -1.347582 -1.015566 -3.910129 10 6 0 -1.481517 -0.954994 -2.844845 11 6 0 -0.587047 -1.427321 -2.002929 12 1 0 -2.382299 -0.482099 -2.505180 13 6 0 -0.693698 -1.307314 -0.503511 14 1 0 0.313655 -1.881462 -2.378506 15 1 0 -0.220146 -2.158394 -0.025276 16 1 0 -1.734006 -1.291455 -0.199305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084694 0.000000 3 H 1.083725 1.751965 0.000000 4 C 1.508131 2.139037 2.141473 0.000000 5 C 2.495394 3.313802 2.678753 1.316035 0.000000 6 H 2.746154 3.691829 2.528817 2.090583 1.072955 7 H 3.479903 4.201168 3.739615 2.093077 1.073942 8 H 2.204831 2.428005 3.047677 1.076494 2.073341 9 H 4.258692 5.272154 4.416161 4.111537 3.747238 10 C 3.346648 4.306760 3.680760 3.276064 3.207105 11 C 2.528555 3.451852 2.730038 3.039023 3.275846 12 H 3.490515 4.335316 4.076225 3.101802 3.147538 13 C 1.563269 2.170871 2.171740 2.528670 3.346556 14 H 3.048863 3.953736 2.871844 3.761589 3.848162 15 H 2.169739 2.437040 2.513926 3.451362 4.306391 16 H 2.171257 2.514615 3.055397 2.729288 3.679937 6 7 8 9 10 6 H 0.000000 7 H 1.823369 0.000000 8 H 3.040682 2.419333 0.000000 9 H 3.477955 4.155935 4.742707 0.000000 10 C 3.147726 3.746244 3.848515 1.075377 0.000000 11 C 3.101796 4.110075 3.761771 2.094127 1.316052 12 H 3.424345 3.477208 3.386979 1.824584 1.072572 13 C 3.490747 4.257402 3.049173 3.481053 2.495323 14 H 3.386724 4.741011 4.617562 2.419784 2.073273 15 H 4.335313 5.270645 3.953430 4.203481 3.314996 16 H 4.076011 4.414306 2.871106 3.741076 2.678776 11 12 13 14 15 11 C 0.000000 12 H 2.090127 0.000000 13 C 1.507989 2.745730 0.000000 14 H 1.076368 3.040137 2.204544 0.000000 15 H 2.140139 3.692532 1.085033 2.428853 0.000000 16 H 2.141736 2.528319 1.083990 3.047941 1.753181 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7915 H2-C1-C4=110.1019 H3-C1-C4=110.3547 C1-C4-C5=124.0151 C4-C5-H6=121.7805 C4-C5-H7=121.9462 H6-C5-H7=116.2721 C1-C4-H8=116.0903 C5-C4-H8=119.7959 C4-C5-H9= 96.5846 H6-C5-H9= 67.3487 H7-C5-H9=104.9522 C4-C5-C10= 81.2448 H6-C5-C10= 77.1672 H7-C5-C10=112.1345 H9-C5-C10= 15.4153 C5-C10-C11= 81.2348 C5-C10-H12= 77.1594 C11-C10-H12=121.7658 C10-C11-C13=124.0187 C10-C11-H14=119.7981 C13-C11-H14=116.0851 C11-C13-H15=110.1795 C11-C13-H16=110.3698 H15-C13-H16=107.8567 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748032 1.178724 -0.227552 2 1 0 -1.215135 2.098857 0.106711 3 1 0 -0.785632 1.162691 -1.310506 4 6 0 -1.480913 -0.010695 0.340451 5 6 0 -1.580580 -1.173343 -0.268044 6 1 0 -1.172781 -1.335512 -1.247142 7 1 0 -2.068276 -2.013951 0.188993 8 1 0 -1.887722 0.112016 1.329535 9 1 0 2.070370 -2.013710 -0.189698 10 6 0 1.581380 -1.172476 0.268178 11 6 0 1.480858 -0.009931 -0.340408 12 1 0 1.173675 -1.334582 1.246907 13 6 0 0.747525 1.179050 0.227551 14 1 0 1.887436 0.113005 -1.329422 15 1 0 1.212495 2.100473 -0.107230 16 1 0 0.784148 1.162734 1.310799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7779246 3.0658049 2.1178692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6457674661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687258471 A.U. after 12 cycles Convg = 0.9025D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408851 0.000316550 -0.001279249 2 1 0.000238066 -0.000195197 0.000017951 3 1 0.000179701 -0.000084551 -0.000327993 4 6 0.000362467 0.000743900 0.000740518 5 6 0.000596100 0.003739932 0.002227120 6 1 0.000146824 0.000384044 0.000117413 7 1 0.000148637 0.000233899 0.000413591 8 1 0.000096255 -0.000098137 0.000046685 9 1 -0.000170827 -0.000404139 0.001121888 10 6 -0.000022991 -0.004217284 -0.002702122 11 6 -0.000166629 -0.001172381 -0.000110043 12 1 -0.000427652 -0.000226775 -0.000178473 13 6 -0.000907927 0.000851615 -0.000137053 14 1 0.000029854 -0.000043733 0.000101814 15 1 -0.000428123 0.000063602 -0.000003992 16 1 -0.000082607 0.000108657 -0.000048055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217284 RMS 0.001052203 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000018( 1) 3 H 1 0.000271( 2) 2 -0.000488( 16) 4 C 1 -0.000183( 3) 3 -0.000468( 17) 2 0.000381( 30) 0 5 C 4 -0.001293( 4) 1 -0.006026( 18) 3 -0.000713( 31) 0 6 H 5 -0.000071( 5) 4 0.000348( 19) 1 -0.000664( 32) 0 7 H 5 -0.000035( 6) 4 -0.000469( 20) 1 0.000757( 33) 0 8 H 4 -0.000081( 7) 1 -0.000240( 21) 5 0.000048( 34) 0 9 H 5 -0.000328( 8) 4 -0.008201( 22) 1 -0.000335( 35) 0 10 C 5 0.005831( 9) 4 0.006044( 23) 1 -0.000977( 36) 0 11 C 10 -0.001114( 10) 5 -0.000385( 24) 4 0.007818( 37) 0 12 H 10 0.000203( 11) 5 0.000935( 25) 4 0.000220( 38) 0 13 C 11 -0.000006( 12) 10 -0.005467( 26) 5 -0.000900( 39) 0 14 H 11 0.000008( 13) 10 0.000228( 27) 5 -0.000042( 40) 0 15 H 13 -0.000238( 14) 11 0.000248( 28) 10 -0.000655( 41) 0 16 H 13 0.000067( 15) 11 -0.000124( 29) 10 -0.000217( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008200611 RMS 0.002556129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 70 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38302 B2 0.00885 0.36618 B3 0.00622 0.01134 0.50806 B4 0.00436 0.00051 0.06033 0.73802 B5 0.00194 -0.00255 0.00088 0.01211 0.39737 B6 -0.00026 0.00016 0.00010 0.00998 0.00546 B7 0.00072 -0.00077 0.00779 0.00601 0.00076 B8 -0.00289 -0.00314 0.00243 0.00055 -0.00149 B9 0.00536 0.00298 -0.03149 -0.00249 -0.01471 B10 -0.00121 0.00854 -0.01559 0.00177 0.00517 B11 -0.00034 -0.00150 -0.00340 0.00488 -0.00226 B12 -0.00313 0.00742 -0.03973 -0.02191 0.00211 B13 -0.00021 0.00016 0.00141 0.00253 0.00070 B14 0.00465 -0.00087 -0.00572 -0.00065 -0.00116 B15 -0.00731 -0.00667 0.00847 0.00138 -0.00255 A1 0.00402 0.02075 -0.02238 -0.02852 -0.00159 A2 -0.01150 0.01039 0.01642 0.00161 0.00207 A3 0.02334 -0.01873 0.07745 0.18442 -0.01708 A4 -0.00122 -0.00026 -0.00118 0.01395 0.00109 A5 0.00162 -0.00148 0.01046 0.01037 -0.02233 A6 -0.00104 0.00392 0.04184 -0.04112 -0.00605 A7 -0.00607 -0.01036 0.00440 -0.03796 -0.01651 A8 0.03601 -0.02580 -0.06640 0.23950 -0.00499 A9 0.00715 0.00931 -0.12202 -0.00583 -0.01094 A10 0.00161 0.00453 0.00710 0.00060 0.00224 A11 0.00457 0.00365 -0.07570 -0.00222 0.00467 A12 0.00131 -0.00170 -0.00080 0.00111 0.00066 A13 0.00322 -0.00133 0.01543 -0.00026 -0.00016 A14 -0.00206 0.00358 0.00291 0.00502 -0.00007 D1 0.00390 0.01249 0.00913 -0.06145 0.00874 D2 -0.00900 0.01086 -0.00123 -0.05252 -0.00253 D3 -0.00069 0.00225 -0.01032 0.00436 0.01164 D4 -0.00041 0.00010 0.00527 -0.00117 -0.00348 D5 -0.00046 -0.00110 -0.00371 0.01249 0.00124 D6 0.00106 0.01137 -0.00080 0.01747 0.00286 D7 0.00537 -0.01700 0.03359 0.01840 -0.03384 D8 -0.00627 0.00979 0.06309 -0.13306 -0.00654 D9 -0.00166 0.00268 -0.00395 0.00798 0.00250 D10 0.00784 0.00322 -0.03311 -0.08829 -0.00853 D11 0.00130 -0.00117 0.00226 -0.00298 -0.00079 D12 0.00606 -0.00744 0.02769 0.02549 -0.00876 D13 -0.00133 0.00724 0.00594 -0.03573 0.00621 B6 B7 B8 B9 B10 B6 0.39331 B7 0.00127 0.38814 B8 -0.00003 -0.00237 0.16723 B9 -0.00267 0.00033 -0.10288 0.26432 B10 0.01124 0.00529 0.00761 0.02839 0.68241 B11 0.00166 0.00023 0.00310 0.00336 0.00427 B12 -0.00068 0.00107 0.00477 -0.03419 0.06220 B13 0.00032 -0.00088 -0.00234 0.00280 0.00909 B14 0.00094 0.00039 -0.00011 0.00649 0.00330 B15 0.00090 0.00024 0.00342 -0.00325 0.00783 A1 0.00036 0.00247 0.00128 -0.01270 0.00465 A2 -0.00081 0.00799 -0.00446 -0.00692 -0.01271 A3 0.01108 -0.02275 -0.01684 0.10349 -0.05945 A4 -0.02086 0.00427 -0.00171 0.00062 -0.01854 A5 0.00093 -0.00277 -0.00123 0.00615 -0.01959 A6 0.00023 0.00090 0.00058 -0.00512 -0.00385 A7 -0.00877 0.00908 1.20427 -0.66934 0.06355 A8 0.01042 -0.01114 -1.18972 1.19353 -0.02080 A9 -0.00961 -0.01024 0.02900 0.54035 0.20473 A10 0.00055 0.00133 0.00259 0.03456 -0.02040 A11 -0.00389 -0.00142 -0.01446 0.11124 0.15839 A12 -0.00025 0.00046 -0.00162 0.00634 0.03808 A13 0.00084 0.00122 -0.00042 -0.00822 -0.00946 A14 -0.00025 -0.00095 -0.00410 -0.00869 -0.00435 D1 -0.00633 -0.00158 0.00275 0.00423 0.03244 D2 -0.00062 -0.00163 0.00317 0.00924 0.00498 D3 0.00841 0.00030 0.00402 -0.03616 0.00534 D4 -0.00885 -0.00110 -0.00181 0.02248 0.00746 D5 -0.00038 0.00580 -0.00136 0.00189 -0.00136 D6 -0.00367 -0.00407 -0.12002 0.13398 0.05040 D7 0.00734 0.00292 0.14063 0.10336 -0.06787 D8 0.00256 0.00451 0.02896 -0.02753 -0.02419 D9 -0.00016 -0.00100 -0.00435 -0.00032 0.03821 D10 -0.00635 -0.00210 0.03203 0.20977 0.11220 D11 0.00002 0.00073 0.00860 -0.00938 0.00254 D12 0.00464 0.00152 -0.00102 0.00803 -0.04616 D13 -0.00339 0.00031 0.00219 -0.00104 0.00933 B11 B12 B13 B14 B15 B11 0.39684 B12 -0.00134 0.51846 B13 0.00043 0.00627 0.38662 B14 -0.00184 0.00044 0.00193 0.39001 B15 -0.00131 0.00871 0.00053 0.00749 0.37344 A1 -0.00255 0.02428 -0.00038 -0.00200 0.00149 A2 -0.00328 0.00453 0.00112 -0.00351 0.00258 A3 -0.00113 -0.09468 0.00566 0.00469 0.00377 A4 -0.00080 0.00256 -0.00100 0.00034 -0.00137 A5 -0.00233 0.00308 -0.00010 0.00015 0.00066 A6 -0.00004 0.00003 -0.00026 -0.00051 0.00155 A7 -0.01017 0.03069 0.03239 0.01289 -0.00696 A8 0.01705 -0.19291 -0.03104 0.01420 0.00215 A9 0.04149 -0.08060 -0.00990 0.04114 0.00129 A10 -0.01242 0.01023 -0.00240 0.00033 0.00073 A11 0.00650 0.02251 -0.02022 0.02103 -0.00873 A12 0.00354 -0.04176 0.00193 0.00095 -0.00421 A13 -0.00326 0.04436 -0.00146 -0.00003 -0.01238 A14 0.00414 0.04472 0.00487 -0.01744 0.00110 D1 0.00544 0.02943 0.00027 0.00370 0.00661 D2 0.00173 0.04041 -0.00195 0.00146 0.00058 D3 0.00034 -0.00793 -0.00139 0.00010 -0.00005 D4 0.00275 0.00353 -0.00097 0.00104 -0.00063 D5 0.00157 -0.00237 -0.00028 0.00041 -0.00026 D6 -0.06467 0.01936 -0.01244 0.00328 0.01507 D7 0.06886 -0.05191 0.01041 0.01046 -0.01857 D8 -0.03184 0.09472 -0.01033 -0.00353 0.00448 D9 -0.00003 -0.00329 0.00319 0.00085 0.00085 D10 0.01817 0.03393 0.00036 0.01550 0.01164 D11 -0.00256 -0.00795 -0.00554 -0.00011 -0.00064 D12 -0.01401 -0.01441 0.00293 0.00642 0.00983 D13 0.00724 0.01630 -0.00369 -0.01268 -0.00286 A1 A2 A3 A4 A5 A1 0.26258 A2 0.11454 0.28701 A3 -0.08470 -0.01311 0.84447 A4 -0.00135 -0.00097 -0.03118 0.26895 A5 -0.00588 -0.00616 0.02764 0.09631 0.26783 A6 0.00459 0.02346 0.13827 -0.02081 0.00758 A7 0.03961 -0.02369 -0.22897 0.02353 0.01969 A8 -0.16478 -0.02492 1.04349 -0.02479 -0.01918 A9 -0.08810 -0.06552 0.51277 -0.01154 -0.01707 A10 -0.00262 -0.00423 0.00609 -0.00734 -0.00057 A11 -0.02589 0.01288 0.17413 -0.01236 -0.00981 A12 -0.00109 0.00126 0.00926 -0.00093 0.00057 A13 -0.00099 -0.00222 -0.01769 0.00016 -0.00042 A14 -0.00021 0.00150 0.00813 -0.00175 -0.00170 D1 -0.02597 -0.06383 -0.08632 -0.00134 0.00438 D2 0.04245 -0.03375 -0.15800 -0.00014 -0.00016 D3 0.00325 0.00224 -0.01064 -0.01068 -0.04799 D4 -0.00512 -0.00220 0.00150 0.04738 0.01651 D5 0.00421 -0.01052 -0.02747 -0.00500 0.00396 D6 -0.00504 -0.01091 -0.04287 0.00155 -0.00449 D7 -0.03386 -0.05659 0.25060 -0.02218 0.02511 D8 0.03519 -0.05706 -0.37086 0.01314 0.00974 D9 -0.00069 -0.00206 0.00458 -0.00258 -0.00141 D10 -0.02854 -0.05648 0.02797 -0.00545 -0.00274 D11 0.00078 0.00050 -0.00236 0.00130 0.00051 D12 -0.01048 0.00358 0.03504 0.00037 0.00189 D13 0.01432 -0.00726 -0.10281 0.00164 -0.00023 A6 A7 A8 A9 A10 A6 0.29794 A7 0.00185 12.63938 A8 -0.00998 -12.79326 16.20855 A9 -0.01359 -0.16262 2.87066 3.26507 A10 -0.00143 -0.02965 0.06258 0.07547 0.19744 A11 -0.00361 -0.12953 0.67236 0.79365 0.00660 A12 0.00062 -0.00804 0.02244 0.00567 -0.00605 A13 0.00081 0.02891 -0.08859 -0.09739 -0.00116 A14 -0.00081 -0.02993 -0.01742 -0.03901 -0.00234 D1 0.00003 0.01292 -0.11388 0.03006 -0.00012 D2 0.00135 0.04632 -0.20423 -0.02141 -0.00078 D3 -0.00852 -0.00950 0.04587 -0.01682 -0.00869 D4 -0.00455 0.01019 -0.03651 0.03685 -0.00558 D5 -0.02683 -0.01084 0.01964 0.00827 0.00035 D6 -0.00039 -0.80968 1.01314 -0.00512 0.10396 D7 -0.00485 0.92129 0.18153 1.23191 -0.07104 D8 0.00468 0.48613 -0.76636 -0.26507 0.04750 D9 0.00042 -0.12520 0.18760 0.01120 -0.00234 D10 -0.00508 0.06517 1.17366 1.35680 0.00647 D11 -0.00026 -0.01685 0.00679 -0.01405 -0.02650 D12 0.00186 -0.01708 0.04415 -0.09196 -0.00170 D13 -0.00024 0.05589 -0.09330 -0.04166 0.00525 A11 A12 A13 A14 D1 A11 0.82658 A12 0.14773 0.29845 A13 -0.01359 0.00542 0.26272 A14 -0.01415 -0.02203 0.09025 0.26339 D1 0.00524 0.00051 -0.00453 -0.00066 0.18161 D2 -0.07728 -0.00355 0.00318 -0.00296 0.10773 D3 -0.00385 -0.00104 0.00168 0.00249 0.00290 D4 0.00756 -0.00013 -0.00247 -0.00185 0.00164 D5 0.00031 0.00045 -0.00002 -0.00070 0.01632 D6 0.03183 -0.01545 0.01902 -0.00986 -0.01636 D7 0.01813 0.01741 -0.03913 -0.03356 0.01891 D8 -0.33488 -0.03455 0.03362 -0.04777 0.05892 D9 0.00032 0.01758 0.00094 -0.00016 -0.00224 D10 0.18029 -0.02743 -0.01987 -0.06027 0.03782 D11 0.02706 0.02691 -0.00387 0.00429 -0.00011 D12 -0.06655 0.00680 -0.02193 -0.05120 -0.00538 D13 -0.07196 0.00522 0.05605 0.01327 0.00110 D2 D3 D4 D5 D6 D2 0.23428 D3 -0.00167 0.15249 D4 -0.00307 -0.03222 0.13710 D5 0.03590 -0.02012 -0.01555 0.09873 D6 0.01491 0.00346 -0.00728 0.00506 2.71365 D7 0.11361 -0.10032 -0.04490 -0.00418 -2.56593 D8 0.21918 -0.00347 0.00139 -0.00547 0.59113 D9 0.00100 -0.00073 -0.00394 -0.00143 0.38468 D10 0.06097 -0.00571 0.01392 0.00154 0.15773 D11 0.00146 0.00009 -0.00023 -0.00167 0.01396 D12 -0.01084 0.00124 -0.00083 0.00099 0.00692 D13 0.03140 -0.00015 -0.00144 -0.00204 0.00981 D7 D8 D9 D10 D11 D7 3.58989 D8 -0.21987 1.10371 D9 -0.35076 -0.12138 0.27505 D10 0.62017 0.38409 0.03502 1.14926 D11 -0.01414 0.00583 0.00411 -0.06116 0.09915 D12 0.00607 0.01923 -0.00484 0.00048 -0.01653 D13 0.04012 0.18901 0.00524 0.16343 -0.01744 D12 D13 D12 0.16193 D13 -0.06470 0.19828 ANGLE THETA= 131.90696 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 80 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04977 0.00013 0.00000 0.00027 0.00027 2.05005 B2 2.04794 0.00021 0.00000 0.00038 0.00038 2.04832 B3 2.84995 -0.00002 0.00000 -0.00014 -0.00014 2.84981 B4 2.48695 -0.00002 0.00000 0.00011 0.00011 2.48705 B5 2.02759 0.00009 0.00000 0.00011 0.00011 2.02770 B6 2.02946 -0.00018 0.00000 -0.00040 -0.00040 2.02906 B7 2.03428 -0.00012 0.00000 -0.00026 -0.00026 2.03402 B8 7.08125 -0.00077 0.00000 -0.00179 -0.00179 7.07946 B9 6.06055 0.00017 0.00000 0.00010 0.00010 6.06065 B10 2.48698 0.00013 0.00000 0.00005 0.00005 2.48703 B11 2.02687 0.00042 0.00000 0.00082 0.00082 2.02769 B12 2.84969 0.00008 0.00000 0.00010 0.00010 2.84979 B13 2.03404 -0.00003 0.00000 -0.00002 -0.00002 2.03402 B14 2.05042 -0.00015 0.00000 -0.00030 -0.00030 2.05012 B15 2.04844 -0.00001 0.00000 -0.00001 -0.00001 2.04843 A1 1.88132 -0.00003 0.00000 -0.00001 -0.00001 1.88131 A2 1.92605 0.00002 0.00000 0.00025 0.00025 1.92630 A3 2.16447 -0.00007 0.00000 0.00004 0.00004 2.16451 A4 2.12547 -0.00003 0.00000 -0.00014 -0.00014 2.12533 A5 2.12836 0.00000 0.00000 0.00001 0.00001 2.12837 A6 2.02616 -0.00001 0.00000 -0.00001 -0.00001 2.02614 A7 1.68572 -0.00098 0.00000 -0.00040 -0.00040 1.68532 A8 1.41799 0.00036 0.00000 -0.00007 -0.00007 1.41792 A9 1.41782 -0.00007 0.00000 0.00001 0.00001 1.41782 A10 1.34669 0.00001 0.00000 0.00011 0.00011 1.34680 A11 2.16453 0.00012 0.00000 0.00006 0.00006 2.16460 A12 2.09087 -0.00005 0.00000 -0.00008 -0.00008 2.09079 A13 1.92300 -0.00001 0.00000 -0.00018 -0.00018 1.92281 A14 1.92632 0.00003 0.00000 -0.00002 -0.00002 1.92630 D1 2.09907 0.00022 0.00000 0.00148 0.00148 2.10055 D2 0.52539 0.00000 0.00000 -0.00051 -0.00051 0.52488 D3 -0.04817 0.00001 0.00000 0.00020 0.00020 -0.04797 D4 3.08642 -0.00001 0.00000 0.00007 0.00007 3.08649 D5 3.07819 -0.00002 0.00000 0.00007 0.00007 3.07826 D6 1.12792 0.00010 0.00000 0.00022 0.00022 1.12814 D7 1.15460 -0.00015 0.00000 0.00010 0.00010 1.15470 D8 -0.92996 0.00012 0.00000 0.00005 0.00005 -0.92991 D9 1.26137 0.00001 0.00000 0.00005 0.00005 1.26143 D10 1.15482 -0.00006 0.00000 -0.00009 -0.00009 1.15473 D11 -1.92136 -0.00001 0.00000 0.00005 0.00005 -1.92132 D12 -3.68200 -0.00018 0.00000 -0.00088 -0.00088 -3.68289 D13 0.52409 0.00013 0.00000 0.00072 0.00072 0.52480 Item Value Threshold Pt 70 Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.001789 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in energy=-2.350840D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084839( 1) 3 3 H 1 1.083926( 2) 2 107.791( 16) 4 4 C 1 1.508056( 3) 3 110.369( 17) 2 120.353( 30) 0 5 5 C 4 1.316092( 4) 1 124.017( 18) 3 30.074( 31) 0 6 6 H 5 1.073014( 5) 4 121.773( 19) 1 -2.749( 32) 0 7 7 H 5 1.073733( 6) 4 121.947( 20) 1 176.843( 33) 0 8 8 H 4 1.076357( 7) 1 116.089( 21) 5 176.371( 34) 0 9 9 H 5 3.746291( 8) 4 96.562( 22) 1 64.637( 35) 0 10 10 C 5 3.207159( 9) 4 81.241( 23) 1 66.159( 36) 0 11 11 C 10 1.316078( 10) 5 81.235( 24) 4 -53.280( 37) 0 12 12 H 10 1.073006( 11) 5 77.166( 25) 4 72.274( 38) 0 13 13 C 11 1.508043( 12) 10 124.022( 26) 5 66.161( 39) 0 14 14 H 11 1.076356( 13) 10 119.793( 27) 5 -110.083( 40) 0 15 15 H 13 1.084875( 14) 11 110.169( 28) 10 -211.014( 41) 0 16 16 H 13 1.083984( 15) 11 110.369( 29) 10 30.069( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084839 3 1 0 1.032089 0.000000 -0.331191 4 6 0 -0.718085 1.219975 -0.519854 5 6 0 -0.420877 1.822914 -1.651327 6 1 0 0.397411 1.499920 -2.265687 7 1 0 -0.986393 2.660290 -2.014500 8 1 0 -1.556065 1.560475 0.063578 9 1 0 -1.346493 -1.020756 -3.907756 10 6 0 -1.480215 -0.959334 -2.844126 11 6 0 -0.585582 -1.430066 -2.001450 12 1 0 -2.381858 -0.486628 -2.505108 13 6 0 -0.692547 -1.308396 -0.502133 14 1 0 0.315529 -1.883903 -2.376381 15 1 0 -0.219298 -2.159000 -0.023112 16 1 0 -1.732905 -1.293614 -0.198066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084839 0.000000 3 H 1.083926 1.752241 0.000000 4 C 1.508056 2.139865 2.141737 0.000000 5 C 2.495402 3.314627 2.678971 1.316092 0.000000 6 H 2.746094 3.692386 2.528804 2.090605 1.073014 7 H 3.479702 4.201906 3.739644 2.092955 1.073733 8 H 2.204646 2.428867 3.047863 1.076357 2.073264 9 H 4.257410 5.270768 4.414908 4.110189 3.746291 10 C 3.346702 4.306753 3.680602 3.276044 3.207159 11 C 2.528595 3.451546 2.729782 3.038979 3.275910 12 H 3.490791 4.335640 4.076488 3.101913 3.147757 13 C 1.563220 2.170254 2.171517 2.528562 3.346573 14 H 3.048908 3.953315 2.871472 3.761530 3.848180 15 H 2.170232 2.436581 2.514391 3.451523 4.306664 16 H 2.171549 2.514407 3.055544 2.729750 3.680506 6 7 8 9 10 6 H 0.000000 7 H 1.823313 0.000000 8 H 3.040594 2.419199 0.000000 9 H 3.477269 4.155020 4.741115 0.000000 10 C 3.147697 3.746173 3.848367 1.073761 0.000000 11 C 3.101759 4.109967 3.761584 2.092970 1.316078 12 H 3.424621 3.477228 3.386844 1.823374 1.073006 13 C 3.490668 4.257237 3.048953 3.479748 2.495435 14 H 3.386623 4.740850 4.617360 2.419184 2.073237 15 H 4.335569 5.270637 3.953347 4.201979 3.314700 16 H 4.076411 4.414755 2.871507 3.739728 2.679035 11 12 13 14 15 11 C 0.000000 12 H 2.090539 0.000000 13 C 1.508043 2.746085 0.000000 14 H 1.076356 3.040533 2.204593 0.000000 15 H 2.139937 3.692397 1.084875 2.428908 0.000000 16 H 2.141766 2.528796 1.083984 3.047881 1.752286 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7911 H2-C1-C4=110.1646 H3-C1-C4=110.3691 C1-C4-C5=124.0174 C4-C5-H6=121.7727 C4-C5-H7=121.9468 H6-C5-H7=116.2794 C1-C4-H8=116.0894 C5-C4-H8=119.7946 C4-C5-H9= 96.5618 H6-C5-H9= 67.3609 H7-C5-H9=104.9586 C4-C5-C10= 81.2411 H6-C5-C10= 77.1625 H7-C5-C10=112.1349 H9-C5-C10= 15.3956 C5-C10-C11= 81.2352 C5-C10-H12= 77.1658 C11-C10-H12=121.768 C10-C11-C13=124.0222 C10-C11-H14=119.7933 C13-C11-H14=116.0859 C11-C13-H15=110.169 C11-C13-H16=110.3688 H15-C13-H16=107.7884 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747891 1.178817 -0.227496 2 1 0 -1.213821 2.099771 0.106610 3 1 0 -0.785105 1.162817 -1.310665 4 6 0 -1.480865 -0.010441 0.340524 5 6 0 -1.580892 -1.173097 -0.268018 6 1 0 -1.173083 -1.335241 -1.247181 7 1 0 -2.068640 -2.013442 0.188956 8 1 0 -1.887480 0.112302 1.329535 9 1 0 2.069156 -2.013096 -0.188977 10 6 0 1.581155 -1.172870 0.268011 11 6 0 1.480824 -0.010241 -0.340503 12 1 0 1.173428 -1.335033 1.247196 13 6 0 0.747656 1.178902 0.227475 14 1 0 1.887348 0.112583 -1.329540 15 1 0 1.213413 2.099998 -0.106598 16 1 0 0.784858 1.162924 1.310702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7778594 3.0658966 2.1179058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6497061230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687261103 A.U. after 8 cycles Convg = 0.7822D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573244 0.000063092 -0.001215625 2 1 0.000231813 -0.000031186 -0.000088978 3 1 0.000051656 -0.000034917 -0.000271904 4 6 0.000449008 0.000776989 0.000711382 5 6 0.000700199 0.003545330 0.002317900 6 1 0.000117180 0.000412636 0.000138894 7 1 0.000067439 0.000348679 0.000358011 8 1 0.000019257 -0.000063627 0.000101090 9 1 0.000011486 -0.000489174 -0.000062925 10 6 -0.000449334 -0.004019938 -0.001462955 11 6 -0.000227202 -0.001125400 -0.000094315 12 1 -0.000147537 -0.000367249 -0.000220204 13 6 -0.001080110 0.000768452 -0.000292175 14 1 0.000043929 -0.000050425 0.000100084 15 1 -0.000243238 0.000044960 0.000063160 16 1 -0.000117789 0.000221779 -0.000081441 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019938 RMS 0.000962161 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000089( 1) 3 H 1 0.000132( 2) 2 -0.000475( 16) 4 C 1 -0.000133( 3) 3 -0.000447( 17) 2 0.000061( 30) 0 5 C 4 -0.001282( 4) 1 -0.005868( 18) 3 -0.000791( 31) 0 6 H 5 -0.000114( 5) 4 0.000373( 19) 1 -0.000682( 32) 0 7 H 5 0.000115( 6) 4 -0.000464( 20) 1 0.000748( 33) 0 8 H 4 0.000020( 7) 1 -0.000236( 21) 5 0.000052( 34) 0 9 H 5 0.000406( 8) 4 -0.001524( 22) 1 -0.001256( 35) 0 10 C 5 0.005401( 9) 4 -0.000249( 23) 1 0.000146( 36) 0 11 C 10 -0.001249( 10) 5 -0.000598( 24) 4 0.007855( 37) 0 12 H 10 -0.000107( 11) 5 0.000885( 25) 4 0.000113( 38) 0 13 C 11 -0.000123( 12) 10 -0.005633( 26) 5 -0.000987( 39) 0 14 H 11 0.000023( 13) 10 0.000235( 27) 5 -0.000041( 40) 0 15 H 13 -0.000113( 14) 11 0.000268( 28) 10 -0.000361( 41) 0 16 H 13 0.000093( 15) 11 -0.000190( 29) 10 -0.000439( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007854890 RMS 0.002009577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 70 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38254 B2 0.00744 0.36308 B3 0.00689 0.01272 0.50746 B4 0.00482 0.00132 0.06000 0.73787 B5 0.00102 -0.00428 0.00161 0.01248 0.39651 B6 0.00045 0.00223 -0.00088 0.00932 0.00678 B7 0.00105 0.00037 0.00723 0.00560 0.00154 B8 -0.00107 0.00426 -0.00128 -0.00226 0.00381 B9 0.00409 -0.00167 -0.02919 -0.00079 -0.01796 B10 -0.00078 0.00841 -0.01539 0.00208 0.00471 B11 -0.00191 -0.00589 -0.00133 0.00628 -0.00504 B12 -0.00279 0.00724 -0.03954 -0.02162 0.00169 B13 -0.00002 0.00054 0.00124 0.00243 0.00091 B14 0.00516 0.00071 -0.00648 -0.00118 -0.00012 B15 -0.00750 -0.00683 0.00850 0.00135 -0.00254 A1 0.00418 0.02107 -0.02252 -0.02860 -0.00142 A2 -0.01176 0.01010 0.01651 0.00161 0.00201 A3 0.02128 -0.02102 0.07819 0.18444 -0.01758 A4 -0.00085 0.00047 -0.00149 0.01378 0.00148 A5 0.00204 -0.00079 0.01018 0.01025 -0.02202 A6 -0.00092 0.00415 0.04175 -0.04117 -0.00595 A7 0.00949 0.05530 -0.02870 -0.06330 0.03108 A8 0.01536 -0.09721 -0.03143 0.26492 -0.05385 A9 0.00860 0.01031 -0.12219 -0.00553 -0.01115 A10 0.00170 0.00436 0.00722 0.00074 0.00202 A11 0.00424 0.00210 -0.07491 -0.00160 0.00352 A12 0.00137 -0.00156 -0.00086 0.00108 0.00075 A13 0.00291 -0.00169 0.01555 -0.00025 -0.00025 A14 -0.00228 0.00283 0.00327 0.00528 -0.00059 D1 0.00565 0.01331 0.00915 -0.06087 0.00813 D2 -0.00897 0.01043 -0.00098 -0.05228 -0.00294 D3 -0.00057 0.00233 -0.01034 0.00439 0.01163 D4 -0.00025 0.00029 0.00520 -0.00118 -0.00342 D5 -0.00077 -0.00157 -0.00353 0.01255 0.00106 D6 0.00163 0.00664 0.00205 0.02027 -0.00189 D7 0.00310 -0.01372 0.03111 0.01540 -0.02911 D8 -0.00523 0.01167 0.06231 -0.13344 -0.00564 D9 -0.00190 0.00165 -0.00342 0.00838 0.00174 D10 0.00854 0.00380 -0.03325 -0.08819 -0.00855 D11 0.00136 -0.00107 0.00221 -0.00300 -0.00074 D12 0.00476 -0.00770 0.02748 0.02489 -0.00799 D13 -0.00035 0.00743 0.00610 -0.03527 0.00562 B6 B7 B8 B9 B10 B6 0.39224 B7 0.00076 0.38793 B8 -0.00288 -0.00333 0.16403 B9 -0.00071 0.00107 -0.09971 0.26169 B10 0.01067 0.00478 0.00334 0.03071 0.68387 B11 0.00399 0.00135 0.00950 -0.00099 0.00537 B12 -0.00113 0.00066 0.00127 -0.03230 0.06344 B13 0.00005 -0.00103 -0.00332 0.00341 0.00912 B14 0.00017 0.00004 -0.00194 0.00780 0.00275 B15 0.00117 0.00044 0.00496 -0.00413 0.00745 A1 0.00014 0.00234 0.00046 -0.01219 0.00468 A2 -0.00045 0.00824 -0.00257 -0.00801 -0.01311 A3 0.01395 -0.02077 -0.00204 0.09493 -0.06253 A4 -0.02139 0.00397 -0.00374 0.00188 -0.01842 A5 0.00033 -0.00314 -0.00383 0.00771 -0.01926 A6 0.00005 0.00079 -0.00017 -0.00467 -0.00377 A7 -0.03323 0.00128 1.18140 -0.64427 0.02388 A8 0.04198 0.00156 -1.13030 1.14731 0.01132 A9 -0.01160 -0.01173 0.01740 0.54691 0.20771 A10 0.00044 0.00120 0.00145 0.03515 -0.01991 A11 -0.00336 -0.00128 -0.01424 0.11083 0.15942 A12 -0.00034 0.00041 -0.00191 0.00652 0.03806 A13 0.00127 0.00151 0.00173 -0.00947 -0.00989 A14 0.00008 -0.00082 -0.00351 -0.00916 -0.00400 D1 -0.00870 -0.00344 -0.01196 0.01246 0.03654 D2 -0.00063 -0.00172 0.00212 0.00974 0.00562 D3 0.00824 0.00018 0.00304 -0.03561 0.00559 D4 -0.00907 -0.00125 -0.00290 0.02311 0.00767 D5 0.00006 0.00607 0.00063 0.00071 -0.00166 D6 -0.00417 -0.00543 -0.13412 0.14081 0.05827 D7 0.01018 0.00598 0.16772 0.08912 -0.07884 D8 0.00107 0.00362 0.02281 -0.02380 -0.02357 D9 0.00022 -0.00088 -0.00402 -0.00070 0.03885 D10 -0.00732 -0.00281 0.02659 0.21287 0.11352 D11 -0.00007 0.00067 0.00819 -0.00914 0.00259 D12 0.00638 0.00295 0.01051 0.00166 -0.04965 D13 -0.00470 -0.00077 -0.00653 0.00378 0.01197 B11 B12 B13 B14 B15 B11 0.39177 B12 -0.00049 0.51951 B13 0.00098 0.00631 0.38657 B14 -0.00014 0.00000 0.00173 0.38946 B15 -0.00186 0.00838 0.00054 0.00773 0.37353 A1 -0.00208 0.02431 -0.00042 -0.00217 0.00150 A2 -0.00403 0.00418 0.00115 -0.00320 0.00266 A3 -0.00699 -0.09733 0.00590 0.00712 0.00441 A4 0.00031 0.00268 -0.00109 -0.00007 -0.00136 A5 -0.00108 0.00338 -0.00018 -0.00033 0.00062 A6 0.00033 0.00010 -0.00029 -0.00065 0.00155 A7 0.04514 -0.00184 0.02369 -0.00261 0.00718 A8 -0.05280 -0.16688 -0.02174 0.03570 -0.01042 A9 0.04550 -0.07805 -0.00998 0.03939 0.00059 A10 -0.01221 0.01063 -0.00237 0.00020 0.00060 A11 0.00529 0.02336 -0.02001 0.02135 -0.00909 A12 0.00372 -0.04177 0.00191 0.00089 -0.00420 A13 -0.00413 0.04399 -0.00142 0.00033 -0.01229 A14 0.00342 0.04500 0.00497 -0.01722 0.00097 D1 0.01018 0.03292 0.00023 0.00156 0.00561 D2 0.00171 0.04095 -0.00189 0.00140 0.00039 D3 0.00068 -0.00772 -0.00140 -0.00005 -0.00011 D4 0.00320 0.00372 -0.00099 0.00086 -0.00067 D5 0.00067 -0.00263 -0.00023 0.00076 -0.00021 D6 -0.06423 0.02596 -0.01174 0.00228 0.01277 D7 0.06368 -0.06117 0.00985 0.01348 -0.01557 D8 -0.02872 0.09528 -0.01056 -0.00471 0.00444 D9 -0.00089 -0.00277 0.00333 0.00109 0.00062 D10 0.02013 0.03506 0.00031 0.01466 0.01133 D11 -0.00237 -0.00790 -0.00555 -0.00019 -0.00064 D12 -0.01745 -0.01737 0.00291 0.00802 0.01071 D13 0.00984 0.01854 -0.00367 -0.01389 -0.00353 A1 A2 A3 A4 A5 A1 0.26255 A2 0.11456 0.28708 A3 -0.08450 -0.01255 0.84882 A4 -0.00143 -0.00093 -0.03082 0.26878 A5 -0.00595 -0.00617 0.02755 0.09616 0.26774 A6 0.00457 0.02347 0.13829 -0.02086 0.00754 A7 0.03230 -0.00647 -0.09401 0.00541 -0.00375 A8 -0.15698 -0.04076 0.91910 -0.00577 0.00406 A9 -0.08817 -0.06620 0.50754 -0.01160 -0.01670 A10 -0.00260 -0.00437 0.00497 -0.00727 -0.00043 A11 -0.02571 0.01245 0.17073 -0.01193 -0.00924 A12 -0.00111 0.00127 0.00940 -0.00096 0.00053 A13 -0.00096 -0.00214 -0.01713 0.00022 -0.00042 A14 -0.00013 0.00133 0.00682 -0.00155 -0.00145 D1 -0.02600 -0.06482 -0.09397 -0.00129 0.00503 D2 0.04250 -0.03396 -0.15966 0.00000 0.00007 D3 0.00324 0.00218 -0.01107 -0.01068 -0.04796 D4 -0.00514 -0.00223 0.00123 0.04735 0.01650 D5 0.00426 -0.01049 -0.02724 -0.00490 0.00401 D6 -0.00446 -0.01346 -0.06279 0.00316 -0.00178 D7 -0.03434 -0.05337 0.27560 -0.02364 0.02211 D8 0.03501 -0.05702 -0.37056 0.01273 0.00943 D9 -0.00057 -0.00234 0.00243 -0.00230 -0.00104 D10 -0.02858 -0.05677 0.02577 -0.00551 -0.00260 D11 0.00077 0.00050 -0.00238 0.00128 0.00049 D12 -0.01049 0.00447 0.04192 0.00021 0.00124 D13 0.01434 -0.00794 -0.10802 0.00176 0.00026 A6 A7 A8 A9 A10 A6 0.29793 A7 -0.00482 12.48760 A8 -0.00324 -12.30827 15.41606 A9 -0.01352 -0.26916 2.96442 3.27064 A10 -0.00140 -0.04041 0.07061 0.07650 0.19759 A11 -0.00345 -0.12888 0.66334 0.79637 0.00689 A12 0.00061 -0.01051 0.02524 0.00559 -0.00605 A13 0.00082 0.04855 -0.10684 -0.09810 -0.00132 A14 -0.00074 -0.02510 -0.02550 -0.03801 -0.00225 D1 0.00016 -0.12259 0.00290 0.03795 0.00129 D2 0.00141 0.03612 -0.19812 -0.01995 -0.00058 D3 -0.00852 -0.01848 0.05378 -0.01635 -0.00861 D4 -0.00456 0.00025 -0.02721 0.03719 -0.00550 D5 -0.02681 0.00721 0.00214 0.00785 0.00023 D6 0.00033 -0.94457 1.09904 0.01263 0.10641 D7 -0.00560 1.17525 -0.01102 1.20855 -0.07459 D8 0.00457 0.43092 -0.71035 -0.26460 0.04777 D9 0.00052 -0.12311 0.18019 0.01290 -0.00216 D10 -0.00506 0.01534 1.21811 1.35921 0.00693 D11 -0.00027 -0.02051 0.01040 -0.01399 -0.02648 D12 0.00172 0.08947 -0.04555 -0.09885 -0.00287 D13 -0.00013 -0.02472 -0.02546 -0.03643 0.00614 A11 A12 A13 A14 D1 A11 0.82664 A12 0.14779 0.29845 A13 -0.01409 0.00544 0.26280 A14 -0.01424 -0.02200 0.09006 0.26330 D1 0.00872 0.00043 -0.00558 0.00058 0.19268 D2 -0.07699 -0.00354 0.00295 -0.00289 0.10968 D3 -0.00362 -0.00105 0.00162 0.00258 0.00356 D4 0.00780 -0.00014 -0.00250 -0.00175 0.00215 D5 -0.00013 0.00048 0.00000 -0.00088 0.01566 D6 0.03558 -0.01533 0.01619 -0.00892 0.00734 D7 0.01136 0.01739 -0.03562 -0.03563 -0.01283 D8 -0.33354 -0.03464 0.03368 -0.04718 0.05991 D9 0.00032 0.01762 0.00062 -0.00023 -0.00007 D10 0.18156 -0.02747 -0.02017 -0.05979 0.04126 D11 0.02715 0.02691 -0.00387 0.00433 0.00000 D12 -0.06930 0.00685 -0.02098 -0.05216 -0.01498 D13 -0.06987 0.00518 0.05533 0.01400 0.00837 D2 D3 D4 D5 D6 D2 0.23452 D3 -0.00155 0.15253 D4 -0.00296 -0.03219 0.13712 D5 0.03571 -0.02016 -0.01556 0.09872 D6 0.01791 0.00496 -0.00588 0.00279 2.75108 D7 0.10904 -0.10228 -0.04663 -0.00155 -2.62234 D8 0.21968 -0.00343 0.00135 -0.00530 0.59694 D9 0.00117 -0.00059 -0.00378 -0.00172 0.38687 D10 0.06163 -0.00551 0.01406 0.00138 0.16576 D11 0.00150 0.00009 -0.00023 -0.00166 0.01439 D12 -0.01245 0.00066 -0.00129 0.00163 -0.01269 D13 0.03262 0.00029 -0.00109 -0.00252 0.02465 D7 D8 D9 D10 D11 D7 3.67089 D8 -0.22591 1.10277 D9 -0.35485 -0.12050 0.27502 D10 0.60973 0.38422 0.03582 1.15030 D11 -0.01462 0.00579 0.00416 -0.06113 0.09915 D12 0.03276 0.01811 -0.00655 -0.00255 -0.01664 D13 0.01991 0.18985 0.00654 0.16572 -0.01736 D12 D13 D12 0.17018 D13 -0.07094 0.20301 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.17807 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 80 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05005 0.00001 -0.00002 0.00004 0.00002 2.05007 B2 2.04832 0.00004 -0.00002 0.00016 0.00013 2.04846 B3 2.84981 -0.00001 0.00001 -0.00002 -0.00001 2.84980 B4 2.48705 -0.00002 -0.00001 -0.00006 -0.00007 2.48698 B5 2.02770 0.00003 -0.00001 0.00010 0.00010 2.02780 B6 2.02906 -0.00001 0.00002 -0.00006 -0.00004 2.02902 B7 2.03402 0.00000 0.00002 -0.00002 0.00000 2.03402 B8 7.07946 0.00002 0.00009 -0.00012 -0.00004 7.07943 B9 6.06065 0.00000 -0.00002 0.00001 -0.00001 6.06064 B10 2.48703 0.00000 0.00000 0.00002 0.00002 2.48705 B11 2.02769 0.00003 -0.00005 0.00014 0.00009 2.02778 B12 2.84979 -0.00001 -0.00001 -0.00002 -0.00003 2.84976 B13 2.03402 0.00000 0.00000 -0.00002 -0.00001 2.03400 B14 2.05012 -0.00001 0.00002 -0.00004 -0.00003 2.05009 B15 2.04843 0.00001 0.00000 0.00003 0.00003 2.04846 A1 1.88131 -0.00001 0.00000 -0.00009 -0.00009 1.88122 A2 1.92630 0.00000 -0.00001 -0.00004 -0.00005 1.92625 A3 2.16451 0.00001 0.00000 0.00002 0.00001 2.16453 A4 2.12533 0.00000 0.00001 -0.00002 -0.00001 2.12532 A5 2.12837 0.00000 0.00000 -0.00002 -0.00002 2.12835 A6 2.02614 0.00000 0.00000 -0.00003 -0.00002 2.02612 A7 1.68532 0.00003 0.00003 0.00003 0.00006 1.68538 A8 1.41792 0.00001 0.00001 0.00005 0.00005 1.41798 A9 1.41782 -0.00001 0.00000 -0.00004 -0.00003 1.41779 A10 1.34680 -0.00001 -0.00001 -0.00001 -0.00002 1.34678 A11 2.16460 0.00000 0.00000 0.00004 0.00003 2.16463 A12 2.09079 0.00000 0.00000 -0.00002 -0.00002 2.09077 A13 1.92281 0.00001 0.00001 0.00006 0.00007 1.92289 A14 1.92630 0.00000 0.00000 0.00003 0.00003 1.92633 D1 2.10055 -0.00006 -0.00009 -0.00035 -0.00044 2.10011 D2 0.52488 0.00001 0.00003 0.00020 0.00023 0.52512 D3 -0.04797 -0.00001 -0.00001 -0.00011 -0.00012 -0.04810 D4 3.08649 0.00000 0.00000 -0.00004 -0.00004 3.08645 D5 3.07826 0.00000 0.00000 -0.00003 -0.00003 3.07822 D6 1.12814 -0.00002 -0.00001 -0.00009 -0.00010 1.12804 D7 1.15470 0.00001 -0.00001 -0.00005 -0.00006 1.15464 D8 -0.92991 0.00000 0.00000 0.00004 0.00004 -0.92987 D9 1.26143 0.00000 0.00000 0.00004 0.00004 1.26147 D10 1.15473 0.00000 0.00001 0.00002 0.00002 1.15475 D11 -1.92132 0.00000 0.00000 -0.00002 -0.00003 -1.92134 D12 -3.68289 0.00004 0.00006 0.00017 0.00022 -3.68266 D13 0.52480 -0.00004 -0.00004 -0.00017 -0.00021 0.52459 Item Value Threshold Pt 70 Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in energy=-3.087345D-08 Optimization completed. -- Optimized point # 70 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0848 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0001 ! ! B3 1.508 -DE/DX = -0.0001 ! ! B4 1.3161 -DE/DX = -0.0013 ! ! B5 1.0731 -DE/DX = -0.0001 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0764 -DE/DX = 0.0 ! ! B8 3.7463 -DE/DX = 0.0004 ! ! B9 3.2072 -DE/DX = 0.0054 ! ! B10 1.3161 -DE/DX = -0.0012 ! ! B11 1.0731 -DE/DX = -0.0001 ! ! B12 1.508 -DE/DX = -0.0001 ! ! B13 1.0763 -DE/DX = 0.0 ! ! B14 1.0849 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.7862 -DE/DX = -0.0005 ! ! A2 110.3661 -DE/DX = -0.0004 ! ! A3 124.0182 -DE/DX = -0.0059 ! ! A4 121.7718 -DE/DX = 0.0004 ! ! A5 121.9455 -DE/DX = -0.0005 ! ! A6 116.088 -DE/DX = -0.0002 ! ! A7 96.565 -DE/DX = -0.0015 ! ! A8 81.2442 -DE/DX = -0.0002 ! ! A9 81.2332 -DE/DX = -0.0006 ! ! A10 77.1647 -DE/DX = 0.0009 ! ! A11 124.0241 -DE/DX = -0.0056 ! ! A12 119.7922 -DE/DX = 0.0002 ! ! A13 110.1733 -DE/DX = 0.0003 ! ! A14 110.3707 -DE/DX = -0.0002 ! ! D1 120.3276 -DE/DX = 0.0001 ! ! D2 30.087 -DE/DX = -0.0008 ! ! D3 -2.7557 -DE/DX = -0.0007 ! ! D4 176.8407 -DE/DX = 0.0007 ! ! D5 176.3692 -DE/DX = 0.0001 ! ! D6 64.6319 -DE/DX = -0.0013 ! ! D7 66.156 -DE/DX = 0.0001 ! ! D8 -53.2778 -DE/DX = 0.0079 ! ! D9 72.2767 -DE/DX = 0.0001 ! ! D10 66.1623 -DE/DX = -0.001 ! ! D11 -110.0847 -DE/DX = 0.0 ! ! D12 -211.0011 -DE/DX = -0.0004 ! ! D13 30.057 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.26211 NET REACTION COORDINATE UP TO THIS POINT = 6.99339 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085174( 1) 3 3 H 1 1.085392( 2) 2 107.752( 16) 4 4 C 1 1.507988( 3) 3 110.363( 17) 2 120.286( 30) 0 5 5 C 4 1.315906( 4) 1 124.064( 18) 3 29.734( 31) 0 6 6 H 5 1.074121( 5) 4 121.751( 19) 1 -2.704( 32) 0 7 7 H 5 1.073212( 6) 4 121.943( 20) 1 176.904( 33) 0 8 8 H 4 1.076258( 7) 1 116.051( 21) 5 176.430( 34) 0 9 9 H 5 3.764560( 8) 4 96.205( 22) 1 64.574( 35) 0 10 10 C 5 3.223944( 9) 4 81.002( 23) 1 66.139( 36) 0 11 11 C 10 1.316082( 10) 5 80.985( 24) 4 -53.166( 37) 0 12 12 H 10 1.074261( 11) 5 77.244( 25) 4 72.451( 38) 0 13 13 C 11 1.508047( 12) 10 124.065( 26) 5 66.154( 39) 0 14 14 H 11 1.076259( 13) 10 119.783( 27) 5 -110.168( 40) 0 15 15 H 13 1.084548( 14) 11 110.154( 28) 10 -211.392( 41) 0 16 16 H 13 1.084309( 15) 11 110.374( 29) 10 29.672( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085174 3 1 0 1.033710 0.000000 -0.330937 4 6 0 -0.717127 1.220799 -0.519043 5 6 0 -0.415466 1.829245 -1.646164 6 1 0 0.407050 1.509529 -2.258525 7 1 0 -0.980001 2.667291 -2.007773 8 1 0 -1.558082 1.557695 0.062014 9 1 0 -1.330605 -1.034381 -3.912014 10 6 0 -1.470082 -0.969208 -2.850431 11 6 0 -0.578065 -1.433221 -2.001273 12 1 0 -2.376128 -0.497778 -2.517455 13 6 0 -0.692880 -1.307626 -0.502858 14 1 0 0.326377 -1.885370 -2.369889 15 1 0 -0.224174 -2.157926 -0.019587 16 1 0 -1.735122 -1.289472 -0.204314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085174 0.000000 3 H 1.085392 1.753262 0.000000 4 C 1.507988 2.139657 2.142700 0.000000 5 C 2.495717 3.313450 2.678818 1.315906 0.000000 6 H 2.746871 3.691164 2.527246 2.091157 1.074121 7 H 3.479367 4.200139 3.739151 2.092310 1.073212 8 H 2.204060 2.429175 3.049296 1.076258 2.072965 9 H 4.259614 5.273741 4.414073 4.120006 3.764560 10 C 3.350442 4.311553 3.681873 3.286098 3.223944 11 C 2.528513 3.451730 2.727996 3.043052 3.285761 12 H 3.497334 4.344272 4.081131 3.114393 3.165183 13 C 1.562957 2.170671 2.172684 2.528594 3.350234 14 H 3.045902 3.949507 2.865705 3.763353 3.856485 15 H 2.169627 2.434624 2.517112 3.450832 4.310438 16 H 2.171435 2.517174 3.056992 2.727055 3.680600 6 7 8 9 10 6 H 0.000000 7 H 1.824061 0.000000 8 H 3.041211 2.418553 0.000000 9 H 3.496420 4.177492 4.750106 0.000000 10 C 3.165141 3.764887 3.856854 1.072688 0.000000 11 C 3.113906 4.120169 3.763398 2.091966 1.316082 12 H 3.441280 3.496657 3.398210 1.823693 1.074261 13 C 3.496939 4.259951 3.045936 3.479038 2.495931 14 H 3.397684 4.750208 4.617363 2.418248 2.073051 15 H 4.342985 5.273223 3.948647 4.199707 3.313460 16 H 4.079594 4.413462 2.865072 3.738415 2.678572 11 12 13 14 15 11 C 0.000000 12 H 2.091537 0.000000 13 C 1.508047 2.747322 0.000000 14 H 1.076259 3.041499 2.204196 0.000000 15 H 2.139513 3.691387 1.084548 2.429262 0.000000 16 H 2.142079 2.527506 1.084309 3.048703 1.752513 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7522 H2-C1-C4=110.1327 H3-C1-C4=110.3628 C1-C4-C5=124.064 C4-C5-H6=121.7512 C4-C5-H7=121.943 H6-C5-H7=116.3047 C1-C4-H8=116.0507 C5-C4-H8=119.7898 C4-C5-H9= 96.2053 H6-C5-H9= 67.455 H7-C5-H9=105.2673 C4-C5-C10= 81.0023 H6-C5-C10= 77.2422 H7-C5-C10=112.3265 H9-C5-C10= 15.2828 C5-C10-C11= 80.9852 C5-C10-H12= 77.2436 C11-C10-H12=121.7614 C10-C11-C13=124.0648 C10-C11-H14=119.7828 C13-C11-H14=116.0579 C11-C13-H15=110.1545 C11-C13-H16=110.374 H15-C13-H16=107.8088 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747472 1.176872 0.228632 2 1 0 1.213978 2.099231 -0.101867 3 1 0 0.783323 1.158030 1.313267 4 6 0 1.482751 -0.009922 -0.341378 5 6 0 1.589450 -1.172225 0.266302 6 1 0 1.184570 -1.336296 1.247571 7 1 0 2.079473 -2.009775 -0.192141 8 1 0 1.886224 0.114928 -1.331304 9 1 0 -2.080297 -2.008518 0.192243 10 6 0 -1.590204 -1.171707 -0.266251 11 6 0 -1.482706 -0.009281 0.341434 12 1 0 -1.185359 -1.336347 -1.247593 13 6 0 -0.747023 1.177191 -0.228883 14 1 0 -1.886060 0.115759 1.331384 15 1 0 -1.212116 2.099476 0.101758 16 1 0 -0.782180 1.157952 -1.312451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7861749 3.0484568 2.1117220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5166784710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687471099 A.U. after 12 cycles Convg = 0.8924D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001570970 0.000116786 -0.001249584 2 1 0.000191864 -0.000080647 -0.000301633 3 1 -0.000911412 -0.000061310 0.000008943 4 6 0.000422858 0.000598458 0.000789104 5 6 0.001506691 0.002962334 0.001789856 6 1 -0.000502535 0.000652619 0.000553203 7 1 -0.000109615 0.000618144 0.000178009 8 1 -0.000064736 -0.000029246 0.000140680 9 1 0.000075188 -0.000499568 -0.000841617 10 6 -0.001188905 -0.003433380 -0.000343004 11 6 -0.000354016 -0.001020170 -0.000033375 12 1 0.000612630 -0.000756104 -0.000483086 13 6 -0.001290590 0.001013539 -0.000285750 14 1 0.000123715 -0.000075507 0.000069166 15 1 -0.000177633 -0.000166813 0.000155197 16 1 0.000095529 0.000160867 -0.000146109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433380 RMS 0.000929003 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000302( 1) 3 H 1 -0.000871( 2) 2 -0.000393( 16) 4 C 1 -0.000106( 3) 3 -0.000412( 17) 2 0.000158( 30) 0 5 C 4 -0.001053( 4) 1 -0.005762( 18) 3 -0.000747( 31) 0 6 H 5 -0.000894( 5) 4 0.000438( 19) 1 -0.000641( 32) 0 7 H 5 0.000480( 6) 4 -0.000349( 20) 1 0.000700( 33) 0 8 H 4 0.000117( 7) 1 -0.000210( 21) 5 0.000035( 34) 0 9 H 5 0.000868( 8) 4 0.002957( 22) 1 -0.001357( 35) 0 10 C 5 0.004824( 9) 4 -0.004981( 23) 1 0.000185( 36) 0 11 C 10 -0.001211( 10) 5 -0.000719( 24) 4 0.007717( 37) 0 12 H 10 -0.000998( 11) 5 0.000866( 25) 4 0.000089( 38) 0 13 C 11 -0.000086( 12) 10 -0.005403( 26) 5 -0.000946( 39) 0 14 H 11 0.000112( 13) 10 0.000233( 27) 5 -0.000019( 40) 0 15 H 13 0.000123( 14) 11 0.000243( 28) 10 -0.000448( 41) 0 16 H 13 -0.000129( 15) 11 -0.000205( 29) 10 -0.000330( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007716588 RMS 0.002136555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 71 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38254 B2 0.00744 0.36308 B3 0.00689 0.01272 0.50746 B4 0.00482 0.00132 0.06000 0.73787 B5 0.00102 -0.00428 0.00161 0.01248 0.39651 B6 0.00045 0.00223 -0.00088 0.00932 0.00678 B7 0.00105 0.00037 0.00723 0.00560 0.00154 B8 -0.00107 0.00426 -0.00128 -0.00226 0.00381 B9 0.00409 -0.00167 -0.02919 -0.00079 -0.01796 B10 -0.00078 0.00841 -0.01539 0.00208 0.00471 B11 -0.00191 -0.00589 -0.00133 0.00628 -0.00504 B12 -0.00279 0.00724 -0.03954 -0.02162 0.00169 B13 -0.00002 0.00054 0.00124 0.00243 0.00091 B14 0.00516 0.00071 -0.00648 -0.00118 -0.00012 B15 -0.00750 -0.00683 0.00850 0.00135 -0.00254 A1 0.00418 0.02107 -0.02252 -0.02860 -0.00142 A2 -0.01176 0.01010 0.01651 0.00161 0.00201 A3 0.02128 -0.02102 0.07819 0.18444 -0.01758 A4 -0.00085 0.00047 -0.00149 0.01378 0.00148 A5 0.00204 -0.00079 0.01018 0.01025 -0.02202 A6 -0.00092 0.00415 0.04175 -0.04117 -0.00595 A7 0.00949 0.05530 -0.02870 -0.06330 0.03108 A8 0.01536 -0.09721 -0.03143 0.26492 -0.05385 A9 0.00860 0.01031 -0.12219 -0.00553 -0.01115 A10 0.00170 0.00436 0.00722 0.00074 0.00202 A11 0.00424 0.00210 -0.07491 -0.00160 0.00352 A12 0.00137 -0.00156 -0.00086 0.00108 0.00075 A13 0.00291 -0.00169 0.01555 -0.00025 -0.00025 A14 -0.00228 0.00283 0.00327 0.00528 -0.00059 D1 0.00565 0.01331 0.00915 -0.06087 0.00813 D2 -0.00897 0.01043 -0.00098 -0.05228 -0.00294 D3 -0.00057 0.00233 -0.01034 0.00439 0.01163 D4 -0.00025 0.00029 0.00520 -0.00118 -0.00342 D5 -0.00077 -0.00157 -0.00353 0.01255 0.00106 D6 0.00163 0.00664 0.00205 0.02027 -0.00189 D7 0.00310 -0.01372 0.03111 0.01540 -0.02911 D8 -0.00523 0.01167 0.06231 -0.13344 -0.00564 D9 -0.00190 0.00165 -0.00342 0.00838 0.00174 D10 0.00854 0.00380 -0.03325 -0.08819 -0.00855 D11 0.00136 -0.00107 0.00221 -0.00300 -0.00074 D12 0.00476 -0.00770 0.02748 0.02489 -0.00799 D13 -0.00035 0.00743 0.00610 -0.03527 0.00562 B6 B7 B8 B9 B10 B6 0.39224 B7 0.00076 0.38793 B8 -0.00288 -0.00333 0.16403 B9 -0.00071 0.00107 -0.09971 0.26169 B10 0.01067 0.00478 0.00334 0.03071 0.68387 B11 0.00399 0.00135 0.00950 -0.00099 0.00537 B12 -0.00113 0.00066 0.00127 -0.03230 0.06344 B13 0.00005 -0.00103 -0.00332 0.00341 0.00912 B14 0.00017 0.00004 -0.00194 0.00780 0.00275 B15 0.00117 0.00044 0.00496 -0.00413 0.00745 A1 0.00014 0.00234 0.00046 -0.01219 0.00468 A2 -0.00045 0.00824 -0.00257 -0.00801 -0.01311 A3 0.01395 -0.02077 -0.00204 0.09493 -0.06253 A4 -0.02139 0.00397 -0.00374 0.00188 -0.01842 A5 0.00033 -0.00314 -0.00383 0.00771 -0.01926 A6 0.00005 0.00079 -0.00017 -0.00467 -0.00377 A7 -0.03323 0.00128 1.18140 -0.64427 0.02388 A8 0.04198 0.00156 -1.13030 1.14731 0.01132 A9 -0.01160 -0.01173 0.01740 0.54691 0.20771 A10 0.00044 0.00120 0.00145 0.03515 -0.01991 A11 -0.00336 -0.00128 -0.01424 0.11083 0.15942 A12 -0.00034 0.00041 -0.00191 0.00652 0.03806 A13 0.00127 0.00151 0.00173 -0.00947 -0.00989 A14 0.00008 -0.00082 -0.00351 -0.00916 -0.00400 D1 -0.00870 -0.00344 -0.01196 0.01246 0.03654 D2 -0.00063 -0.00172 0.00212 0.00974 0.00562 D3 0.00824 0.00018 0.00304 -0.03561 0.00559 D4 -0.00907 -0.00125 -0.00290 0.02311 0.00767 D5 0.00006 0.00607 0.00063 0.00071 -0.00166 D6 -0.00417 -0.00543 -0.13412 0.14081 0.05827 D7 0.01018 0.00598 0.16772 0.08912 -0.07884 D8 0.00107 0.00362 0.02281 -0.02380 -0.02357 D9 0.00022 -0.00088 -0.00402 -0.00070 0.03885 D10 -0.00732 -0.00281 0.02659 0.21287 0.11352 D11 -0.00007 0.00067 0.00819 -0.00914 0.00259 D12 0.00638 0.00295 0.01051 0.00166 -0.04965 D13 -0.00470 -0.00077 -0.00653 0.00378 0.01197 B11 B12 B13 B14 B15 B11 0.39177 B12 -0.00049 0.51951 B13 0.00098 0.00631 0.38657 B14 -0.00014 0.00000 0.00173 0.38946 B15 -0.00186 0.00838 0.00054 0.00773 0.37353 A1 -0.00208 0.02431 -0.00042 -0.00217 0.00150 A2 -0.00403 0.00418 0.00115 -0.00320 0.00266 A3 -0.00699 -0.09733 0.00590 0.00712 0.00441 A4 0.00031 0.00268 -0.00109 -0.00007 -0.00136 A5 -0.00108 0.00338 -0.00018 -0.00033 0.00062 A6 0.00033 0.00010 -0.00029 -0.00065 0.00155 A7 0.04514 -0.00184 0.02369 -0.00261 0.00718 A8 -0.05280 -0.16688 -0.02174 0.03570 -0.01042 A9 0.04550 -0.07805 -0.00998 0.03939 0.00059 A10 -0.01221 0.01063 -0.00237 0.00020 0.00060 A11 0.00529 0.02336 -0.02001 0.02135 -0.00909 A12 0.00372 -0.04177 0.00191 0.00089 -0.00420 A13 -0.00413 0.04399 -0.00142 0.00033 -0.01229 A14 0.00342 0.04500 0.00497 -0.01722 0.00097 D1 0.01018 0.03292 0.00023 0.00156 0.00561 D2 0.00171 0.04095 -0.00189 0.00140 0.00039 D3 0.00068 -0.00772 -0.00140 -0.00005 -0.00011 D4 0.00320 0.00372 -0.00099 0.00086 -0.00067 D5 0.00067 -0.00263 -0.00023 0.00076 -0.00021 D6 -0.06423 0.02596 -0.01174 0.00228 0.01277 D7 0.06368 -0.06117 0.00985 0.01348 -0.01557 D8 -0.02872 0.09528 -0.01056 -0.00471 0.00444 D9 -0.00089 -0.00277 0.00333 0.00109 0.00062 D10 0.02013 0.03506 0.00031 0.01466 0.01133 D11 -0.00237 -0.00790 -0.00555 -0.00019 -0.00064 D12 -0.01745 -0.01737 0.00291 0.00802 0.01071 D13 0.00984 0.01854 -0.00367 -0.01389 -0.00353 A1 A2 A3 A4 A5 A1 0.26255 A2 0.11456 0.28708 A3 -0.08450 -0.01255 0.84882 A4 -0.00143 -0.00093 -0.03082 0.26878 A5 -0.00595 -0.00617 0.02755 0.09616 0.26774 A6 0.00457 0.02347 0.13829 -0.02086 0.00754 A7 0.03230 -0.00647 -0.09401 0.00541 -0.00375 A8 -0.15698 -0.04076 0.91910 -0.00577 0.00406 A9 -0.08817 -0.06620 0.50754 -0.01160 -0.01670 A10 -0.00260 -0.00437 0.00497 -0.00727 -0.00043 A11 -0.02571 0.01245 0.17073 -0.01193 -0.00924 A12 -0.00111 0.00127 0.00940 -0.00096 0.00053 A13 -0.00096 -0.00214 -0.01713 0.00022 -0.00042 A14 -0.00013 0.00133 0.00682 -0.00155 -0.00145 D1 -0.02600 -0.06482 -0.09397 -0.00129 0.00503 D2 0.04250 -0.03396 -0.15966 0.00000 0.00007 D3 0.00324 0.00218 -0.01107 -0.01068 -0.04796 D4 -0.00514 -0.00223 0.00123 0.04735 0.01650 D5 0.00426 -0.01049 -0.02724 -0.00490 0.00401 D6 -0.00446 -0.01346 -0.06279 0.00316 -0.00178 D7 -0.03434 -0.05337 0.27560 -0.02364 0.02211 D8 0.03501 -0.05702 -0.37056 0.01273 0.00943 D9 -0.00057 -0.00234 0.00243 -0.00230 -0.00104 D10 -0.02858 -0.05677 0.02577 -0.00551 -0.00260 D11 0.00077 0.00050 -0.00238 0.00128 0.00049 D12 -0.01049 0.00447 0.04192 0.00021 0.00124 D13 0.01434 -0.00794 -0.10802 0.00176 0.00026 A6 A7 A8 A9 A10 A6 0.29793 A7 -0.00482 12.48760 A8 -0.00324 -12.30827 15.41606 A9 -0.01352 -0.26916 2.96442 3.27064 A10 -0.00140 -0.04041 0.07061 0.07650 0.19759 A11 -0.00345 -0.12888 0.66334 0.79637 0.00689 A12 0.00061 -0.01051 0.02524 0.00559 -0.00605 A13 0.00082 0.04855 -0.10684 -0.09810 -0.00132 A14 -0.00074 -0.02510 -0.02550 -0.03801 -0.00225 D1 0.00016 -0.12259 0.00290 0.03795 0.00129 D2 0.00141 0.03612 -0.19812 -0.01995 -0.00058 D3 -0.00852 -0.01848 0.05378 -0.01635 -0.00861 D4 -0.00456 0.00025 -0.02721 0.03719 -0.00550 D5 -0.02681 0.00721 0.00214 0.00785 0.00023 D6 0.00033 -0.94457 1.09904 0.01263 0.10641 D7 -0.00560 1.17525 -0.01102 1.20855 -0.07459 D8 0.00457 0.43092 -0.71035 -0.26460 0.04777 D9 0.00052 -0.12311 0.18019 0.01290 -0.00216 D10 -0.00506 0.01534 1.21811 1.35921 0.00693 D11 -0.00027 -0.02051 0.01040 -0.01399 -0.02648 D12 0.00172 0.08947 -0.04555 -0.09885 -0.00287 D13 -0.00013 -0.02472 -0.02546 -0.03643 0.00614 A11 A12 A13 A14 D1 A11 0.82664 A12 0.14779 0.29845 A13 -0.01409 0.00544 0.26280 A14 -0.01424 -0.02200 0.09006 0.26330 D1 0.00872 0.00043 -0.00558 0.00058 0.19268 D2 -0.07699 -0.00354 0.00295 -0.00289 0.10968 D3 -0.00362 -0.00105 0.00162 0.00258 0.00356 D4 0.00780 -0.00014 -0.00250 -0.00175 0.00215 D5 -0.00013 0.00048 0.00000 -0.00088 0.01566 D6 0.03558 -0.01533 0.01619 -0.00892 0.00734 D7 0.01136 0.01739 -0.03562 -0.03563 -0.01283 D8 -0.33354 -0.03464 0.03368 -0.04718 0.05991 D9 0.00032 0.01762 0.00062 -0.00023 -0.00007 D10 0.18156 -0.02747 -0.02017 -0.05979 0.04126 D11 0.02715 0.02691 -0.00387 0.00433 0.00000 D12 -0.06930 0.00685 -0.02098 -0.05216 -0.01498 D13 -0.06987 0.00518 0.05533 0.01400 0.00837 D2 D3 D4 D5 D6 D2 0.23452 D3 -0.00155 0.15253 D4 -0.00296 -0.03219 0.13712 D5 0.03571 -0.02016 -0.01556 0.09872 D6 0.01791 0.00496 -0.00588 0.00279 2.75108 D7 0.10904 -0.10228 -0.04663 -0.00155 -2.62234 D8 0.21968 -0.00343 0.00135 -0.00530 0.59694 D9 0.00117 -0.00059 -0.00378 -0.00172 0.38687 D10 0.06163 -0.00551 0.01406 0.00138 0.16576 D11 0.00150 0.00009 -0.00023 -0.00166 0.01439 D12 -0.01245 0.00066 -0.00129 0.00163 -0.01269 D13 0.03262 0.00029 -0.00109 -0.00252 0.02465 D7 D8 D9 D10 D11 D7 3.67089 D8 -0.22591 1.10277 D9 -0.35485 -0.12050 0.27502 D10 0.60973 0.38422 0.03582 1.15030 D11 -0.01462 0.00579 0.00416 -0.06113 0.09915 D12 0.03276 0.01811 -0.00655 -0.00255 -0.01664 D13 0.01991 0.18985 0.00654 0.16572 -0.01736 D12 D13 D12 0.17018 D13 -0.07094 0.20301 ANGLE THETA= 113.51029 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 80 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05068 -0.00021 0.00000 -0.00050 -0.00050 2.05018 B2 2.05109 -0.00103 0.00000 -0.00268 -0.00268 2.04842 B3 2.84968 0.00000 0.00000 0.00005 0.00005 2.84973 B4 2.48670 0.00010 0.00000 0.00035 0.00035 2.48705 B5 2.02979 -0.00083 0.00000 -0.00197 -0.00197 2.02782 B6 2.02808 0.00039 0.00000 0.00099 0.00099 2.02906 B7 2.03383 0.00010 0.00000 0.00024 0.00024 2.03407 B8 7.11399 0.00048 0.00000 0.00117 0.00117 7.11516 B9 6.09237 -0.00003 0.00000 -0.00012 -0.00012 6.09225 B10 2.48703 -0.00007 0.00000 -0.00012 -0.00012 2.48691 B11 2.03006 -0.00095 0.00000 -0.00228 -0.00228 2.02778 B12 2.84980 -0.00003 0.00000 0.00004 0.00004 2.84983 B13 2.03383 0.00010 0.00000 0.00023 0.00023 2.03406 B14 2.04950 0.00024 0.00000 0.00060 0.00060 2.05010 B15 2.04905 -0.00023 0.00000 -0.00064 -0.00064 2.04841 A1 1.88063 0.00006 0.00000 0.00045 0.00045 1.88108 A2 1.92619 0.00003 0.00000 0.00018 0.00018 1.92637 A3 2.16533 -0.00003 0.00000 -0.00014 -0.00014 2.16518 A4 2.12496 0.00006 0.00000 0.00024 0.00024 2.12520 A5 2.12831 0.00000 0.00000 0.00000 0.00000 2.12831 A6 2.02547 0.00003 0.00000 0.00016 0.00016 2.02562 A7 1.67910 0.00058 0.00000 0.00014 0.00014 1.67924 A8 1.41376 -0.00026 0.00000 -0.00012 -0.00012 1.41364 A9 1.41346 0.00004 0.00000 0.00007 0.00007 1.41353 A10 1.34815 0.00005 0.00000 0.00010 0.00010 1.34825 A11 2.16534 -0.00008 0.00000 -0.00009 -0.00009 2.16524 A12 2.09060 0.00004 0.00000 0.00010 0.00010 2.09071 A13 1.92256 -0.00002 0.00000 -0.00020 -0.00020 1.92236 A14 1.92639 -0.00002 0.00000 -0.00006 -0.00006 1.92633 D1 2.09939 0.00006 0.00000 0.00102 0.00102 2.10041 D2 0.51896 -0.00004 0.00000 -0.00060 -0.00060 0.51836 D3 -0.04719 0.00001 0.00000 0.00030 0.00030 -0.04689 D4 3.08756 0.00002 0.00000 0.00004 0.00004 3.08760 D5 3.07928 0.00001 0.00000 0.00009 0.00009 3.07937 D6 1.12704 0.00001 0.00000 0.00023 0.00023 1.12727 D7 1.15435 0.00007 0.00000 0.00018 0.00018 1.15453 D8 -0.92793 -0.00006 0.00000 -0.00017 -0.00017 -0.92810 D9 1.26451 0.00002 0.00000 -0.00005 -0.00005 1.26446 D10 1.15460 0.00004 0.00000 0.00001 0.00001 1.15461 D11 -1.92279 0.00003 0.00000 0.00011 0.00011 -1.92268 D12 -3.68948 -0.00006 0.00000 -0.00055 -0.00055 -3.69003 D13 0.51787 0.00005 0.00000 0.00050 0.00050 0.51837 Item Value Threshold Pt 71 Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.002675 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in energy=-3.980450D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084907( 1) 3 3 H 1 1.083976( 2) 2 107.778( 16) 4 4 C 1 1.508014( 3) 3 110.373( 17) 2 120.345( 30) 0 5 5 C 4 1.316092( 4) 1 124.056( 18) 3 29.700( 31) 0 6 6 H 5 1.073077( 5) 4 121.765( 19) 1 -2.687( 32) 0 7 7 H 5 1.073734( 6) 4 121.943( 20) 1 176.906( 33) 0 8 8 H 4 1.076386( 7) 1 116.060( 21) 5 176.435( 34) 0 9 9 H 5 3.765179( 8) 4 96.213( 22) 1 64.588( 35) 0 10 10 C 5 3.223881( 9) 4 80.995( 23) 1 66.150( 36) 0 11 11 C 10 1.316017( 10) 5 80.989( 24) 4 -53.176( 37) 0 12 12 H 10 1.073056( 11) 5 77.249( 25) 4 72.448( 38) 0 13 13 C 11 1.508067( 12) 10 124.059( 26) 5 66.154( 39) 0 14 14 H 11 1.076380( 13) 10 119.789( 27) 5 -110.162( 40) 0 15 15 H 13 1.084866( 14) 11 110.143( 28) 10 -211.423( 41) 0 16 16 H 13 1.083972( 15) 11 110.371( 29) 10 29.701( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084907 3 1 0 1.032212 0.000000 -0.330973 4 6 0 -0.717980 1.220010 -0.519795 5 6 0 -0.416606 1.827895 -1.647513 6 1 0 0.405097 1.508552 -2.259329 7 1 0 -0.981884 2.665771 -2.009908 8 1 0 -1.559199 1.556937 0.061099 9 1 0 -1.330797 -1.037821 -3.912131 10 6 0 -1.470090 -0.971933 -2.849404 11 6 0 -0.577699 -1.434927 -2.000182 12 1 0 -2.375344 -0.501271 -2.517077 13 6 0 -0.692335 -1.308277 -0.501822 14 1 0 0.327037 -1.886906 -2.368641 15 1 0 -0.223460 -2.158613 -0.018066 16 1 0 -1.734228 -1.290900 -0.203238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084907 0.000000 3 H 1.083976 1.752192 0.000000 4 C 1.508014 2.139857 2.141787 0.000000 5 C 2.495808 3.313741 2.678348 1.316092 0.000000 6 H 2.746707 3.691036 2.527362 2.090582 1.073077 7 H 3.479965 4.200989 3.739216 2.092918 1.073734 8 H 2.204288 2.429679 3.048472 1.076386 2.073231 9 H 4.260618 5.274323 4.414247 4.120836 3.765179 10 C 3.350361 4.310989 3.680851 3.285934 3.223881 11 C 2.528534 3.451164 2.727103 3.043011 3.285777 12 H 3.497029 4.343711 4.079432 3.114290 3.165093 13 C 1.562927 2.169937 2.171368 2.528481 3.350255 14 H 3.045952 3.948969 2.865271 3.763405 3.856523 15 H 2.170224 2.434357 2.516790 3.451286 4.310992 16 H 2.171468 2.516602 3.055475 2.727203 3.680888 6 7 8 9 10 6 H 0.000000 7 H 1.823480 0.000000 8 H 3.040589 2.419064 0.000000 9 H 3.497013 4.178132 4.750947 0.000000 10 C 3.165015 3.765101 3.856702 1.073840 0.000000 11 C 3.114019 4.120580 3.763439 2.092940 1.316017 12 H 3.440447 3.497014 3.398427 1.823497 1.073056 13 C 3.496815 4.260425 3.045946 3.480085 2.495831 14 H 3.398114 4.750665 4.617529 2.419033 2.073155 15 H 4.343552 5.274213 3.949149 4.200728 3.313423 16 H 4.079357 4.414218 2.865429 3.739344 2.678377 11 12 13 14 15 11 C 0.000000 12 H 2.090555 0.000000 13 C 1.508067 2.746822 0.000000 14 H 1.076380 3.040539 2.204301 0.000000 15 H 2.139625 3.690860 1.084866 2.429419 0.000000 16 H 2.141801 2.527528 1.083972 3.048443 1.752038 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7781 H2-C1-C4=110.1628 H3-C1-C4=110.3729 C1-C4-C5=124.0559 C4-C5-H6=121.7651 C4-C5-H7=121.9429 H6-C5-H7=116.2908 C1-C4-H8=116.0597 C5-C4-H8=119.7892 C4-C5-H9= 96.2133 H6-C5-H9= 67.4491 H7-C5-H9=105.254 C4-C5-C10= 80.9955 H6-C5-C10= 77.245 H7-C5-C10=112.3236 H9-C5-C10= 15.2972 C5-C10-C11= 80.9893 C5-C10-H12= 77.2493 C11-C10-H12=121.7708 C10-C11-C13=124.0594 C10-C11-H14=119.7887 C13-C11-H14=116.0571 C11-C13-H15=110.143 C11-C13-H16=110.3706 H15-C13-H16=107.7676 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747338 1.177013 0.228822 2 1 0 1.212889 2.099556 -0.101633 3 1 0 0.782696 1.157961 1.312054 4 6 0 1.482748 -0.009632 -0.341398 5 6 0 1.589660 -1.172059 0.266411 6 1 0 1.185150 -1.336295 1.246663 7 1 0 2.079996 -2.009972 -0.192257 8 1 0 1.886228 0.115246 -1.331456 9 1 0 -2.080403 -2.009741 0.192276 10 6 0 -1.589881 -1.171826 -0.266437 11 6 0 -1.482672 -0.009522 0.341393 12 1 0 -1.185480 -1.336212 -1.246686 13 6 0 -0.747094 1.177103 -0.228795 14 1 0 -1.886098 0.115399 1.331461 15 1 0 -1.212968 2.099450 0.101618 16 1 0 -0.782605 1.158146 -1.312019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7861295 3.0486268 2.1116871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5230579617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687474979 A.U. after 8 cycles Convg = 0.4163D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650307 -0.000016683 -0.001145638 2 1 0.000204077 0.000020547 -0.000113844 3 1 0.000030281 -0.000021074 -0.000261286 4 6 0.000397408 0.000761044 0.000681522 5 6 0.000668203 0.003367303 0.002253903 6 1 0.000104101 0.000408236 0.000131362 7 1 0.000068337 0.000318750 0.000340922 8 1 0.000019538 -0.000062721 0.000090041 9 1 0.000005157 -0.000465442 0.000006956 10 6 -0.000437879 -0.003827717 -0.001494919 11 6 -0.000186332 -0.001088673 -0.000047828 12 1 -0.000141608 -0.000357588 -0.000202784 13 6 -0.001097680 0.000725463 -0.000322565 14 1 0.000043692 -0.000039419 0.000097608 15 1 -0.000187312 0.000044197 0.000074212 16 1 -0.000140291 0.000233775 -0.000087662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827717 RMS 0.000924613 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000114( 1) 3 H 1 0.000109( 2) 2 -0.000418( 16) 4 C 1 -0.000089( 3) 3 -0.000411( 17) 2 -0.000040( 30) 0 5 C 4 -0.001255( 4) 1 -0.005679( 18) 3 -0.000776( 31) 0 6 H 5 -0.000117( 5) 4 0.000385( 19) 1 -0.000657( 32) 0 7 H 5 0.000098( 6) 4 -0.000433( 20) 1 0.000705( 33) 0 8 H 4 0.000014( 7) 1 -0.000220( 21) 5 0.000043( 34) 0 9 H 5 0.000349( 8) 4 -0.001843( 22) 1 -0.001182( 35) 0 10 C 5 0.005184( 9) 4 0.000167( 23) 1 0.000228( 36) 0 11 C 10 -0.001204( 10) 5 -0.000732( 24) 4 0.007692( 37) 0 12 H 10 -0.000100( 11) 5 0.000853( 25) 4 0.000089( 38) 0 13 C 11 -0.000141( 12) 10 -0.005557( 26) 5 -0.000947( 39) 0 14 H 11 0.000020( 13) 10 0.000226( 27) 5 -0.000025( 40) 0 15 H 13 -0.000083( 14) 11 0.000262( 28) 10 -0.000268( 41) 0 16 H 13 0.000114( 15) 11 -0.000211( 29) 10 -0.000464( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007692198 RMS 0.001965084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 71 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38153 B2 0.00525 0.36584 B3 0.00665 0.01182 0.50742 B4 0.00344 -0.00762 0.05996 0.74072 B5 -0.00081 -0.00255 0.00089 0.00544 0.39751 B6 0.00079 -0.00124 -0.00059 0.01310 0.00420 B7 0.00106 -0.00095 0.00730 0.00667 0.00054 B8 -0.00100 -0.00220 -0.00093 0.00309 -0.00109 B9 0.00477 0.00611 -0.02934 -0.00490 -0.01191 B10 -0.00143 0.00551 -0.01548 0.00238 0.00240 B11 -0.00364 -0.00214 -0.00212 -0.00207 -0.00248 B12 -0.00362 0.00272 -0.03960 -0.02059 -0.00190 B13 0.00015 0.00012 0.00132 0.00329 0.00062 B14 0.00615 0.00258 -0.00622 0.00040 0.00147 B15 -0.00729 -0.00269 0.00837 -0.00130 0.00065 A1 0.00510 0.02497 -0.02239 -0.02886 0.00171 A2 -0.01092 0.01396 0.01661 0.00113 0.00509 A3 0.02132 -0.01979 0.07814 0.18357 -0.01663 A4 -0.00100 -0.00092 -0.00148 0.01442 0.00039 A5 0.00172 -0.00335 0.01020 0.01130 -0.02403 A6 -0.00096 0.00383 0.04175 -0.04104 -0.00620 A7 0.01105 -0.00002 -0.02539 -0.01439 -0.01075 A8 0.02353 0.00713 -0.03380 0.20699 0.02697 A9 0.00428 -0.00963 -0.12271 -0.00298 -0.02708 A10 0.00199 0.00551 0.00726 0.00071 0.00294 A11 -0.00075 -0.02267 -0.07541 0.00277 -0.01619 A12 0.00140 -0.00151 -0.00086 0.00113 0.00079 A13 0.00355 0.00145 0.01561 -0.00080 0.00225 A14 -0.00295 -0.00033 0.00319 0.00572 -0.00311 D1 0.00124 -0.00940 0.00874 -0.05637 -0.00992 D2 -0.00918 0.00909 -0.00099 -0.05186 -0.00399 D3 -0.00079 0.00115 -0.01035 0.00467 0.01069 D4 -0.00051 -0.00084 0.00517 -0.00108 -0.00433 D5 -0.00052 -0.00035 -0.00350 0.01234 0.00203 D6 -0.00066 -0.00155 0.00166 0.01973 -0.00852 D7 0.01243 0.02945 0.03220 0.00976 0.00536 D8 -0.00112 0.03014 0.06282 -0.13548 0.00913 D9 -0.00212 0.00064 -0.00345 0.00850 0.00094 D10 0.00844 0.00334 -0.03326 -0.08813 -0.00891 D11 0.00173 0.00053 0.00226 -0.00314 0.00054 D12 0.00799 0.00938 0.02776 0.02123 0.00556 D13 -0.00220 -0.00274 0.00597 -0.03286 -0.00244 B6 B7 B8 B9 B10 B6 0.39447 B7 0.00151 0.38817 B8 0.00080 -0.00215 0.16985 B9 -0.00447 -0.00006 -0.10534 0.26658 B10 0.01171 0.00505 0.00470 0.02989 0.68375 B11 0.00037 0.00003 0.00299 0.00651 0.00277 B12 0.00067 0.00115 0.00374 -0.03405 0.06344 B13 0.00044 -0.00089 -0.00263 0.00263 0.00939 B14 0.00000 0.00009 -0.00176 0.00690 0.00345 B15 -0.00096 -0.00022 0.00169 -0.00116 0.00686 A1 -0.00123 0.00200 -0.00129 -0.01119 0.00490 A2 -0.00187 0.00787 -0.00443 -0.00684 -0.01297 A3 0.01329 -0.02098 -0.00307 0.09588 -0.06274 A4 -0.02075 0.00416 -0.00280 0.00108 -0.01830 A5 0.00148 -0.00281 -0.00216 0.00635 -0.01910 A6 0.00019 0.00083 0.00003 -0.00484 -0.00375 A7 -0.00090 0.01174 1.23314 -0.69495 0.03655 A8 -0.00920 -0.01396 -1.20742 1.21516 -0.00064 A9 -0.00425 -0.00981 0.02705 0.54084 0.20703 A10 0.00005 0.00111 0.00096 0.03541 -0.01983 A11 0.00611 0.00126 -0.00153 0.10231 0.15900 A12 -0.00034 0.00041 -0.00189 0.00649 0.03809 A13 0.00007 0.00119 0.00013 -0.00839 -0.00983 A14 0.00125 -0.00051 -0.00196 -0.01015 -0.00410 D1 0.00012 -0.00105 -0.00001 0.00425 0.03633 D2 -0.00007 -0.00156 0.00291 0.00913 0.00567 D3 0.00872 0.00031 0.00369 -0.03608 0.00560 D4 -0.00867 -0.00115 -0.00238 0.02281 0.00762 D5 -0.00040 0.00595 0.00001 0.00113 -0.00164 D6 -0.00160 -0.00483 -0.13110 0.13959 0.05745 D7 -0.00577 0.00180 0.14675 0.10238 -0.07742 D8 -0.00565 0.00188 0.01406 -0.01844 -0.02283 D9 0.00059 -0.00079 -0.00354 -0.00100 0.03881 D10 -0.00715 -0.00276 0.02682 0.21273 0.11350 D11 -0.00064 0.00053 0.00746 -0.00871 0.00267 D12 -0.00033 0.00112 0.00136 0.00805 -0.04958 D13 -0.00063 0.00034 -0.00095 -0.00021 0.01201 B11 B12 B13 B14 B15 B11 0.39630 B12 -0.00465 0.51981 B13 0.00049 0.00674 0.38663 B14 0.00128 0.00092 0.00159 0.38850 B15 0.00220 0.00722 0.00012 0.00738 0.37530 A1 0.00142 0.02438 -0.00077 -0.00315 0.00225 A2 -0.00053 0.00413 0.00079 -0.00410 0.00349 A3 -0.00577 -0.09772 0.00577 0.00704 0.00497 A4 -0.00101 0.00294 -0.00096 0.00012 -0.00185 A5 -0.00351 0.00379 0.00007 0.00005 -0.00023 A6 0.00003 0.00015 -0.00026 -0.00060 0.00144 A7 -0.01104 0.02086 0.02961 -0.00196 -0.02207 A8 0.04817 -0.19177 -0.03225 0.02445 0.03060 A9 0.02743 -0.07775 -0.00813 0.04404 -0.00374 A10 -0.01119 0.01068 -0.00247 -0.00010 0.00080 A11 -0.01732 0.02437 -0.01770 0.02676 -0.01496 A12 0.00376 -0.04174 0.00191 0.00086 -0.00421 A13 -0.00127 0.04386 -0.00172 -0.00036 -0.01155 A14 0.00055 0.04507 0.00526 -0.01649 0.00027 D1 -0.01062 0.03411 0.00236 0.00638 0.00003 D2 0.00047 0.04110 -0.00176 0.00164 -0.00001 D3 -0.00042 -0.00763 -0.00129 0.00019 -0.00042 D4 0.00219 0.00371 -0.00089 0.00114 -0.00090 D5 0.00178 -0.00268 -0.00034 0.00050 0.00007 D6 -0.07143 0.02526 -0.01102 0.00465 0.01164 D7 0.10280 -0.06189 0.00585 0.00347 -0.00615 D8 -0.01203 0.09516 -0.01226 -0.00911 0.00832 D9 -0.00180 -0.00276 0.00342 0.00133 0.00041 D10 0.01972 0.03507 0.00035 0.01476 0.01123 D11 -0.00093 -0.00789 -0.00570 -0.00058 -0.00032 D12 -0.00176 -0.01841 0.00130 0.00448 0.01502 D13 0.00047 0.01928 -0.00271 -0.01184 -0.00619 A1 A2 A3 A4 A5 A1 0.26219 A2 0.11432 0.28694 A3 -0.08424 -0.01226 0.84899 A4 -0.00156 -0.00109 -0.03098 0.26891 A5 -0.00613 -0.00642 0.02727 0.09638 0.26810 A6 0.00455 0.02344 0.13826 -0.02084 0.00758 A7 0.01590 -0.02383 -0.10316 0.01395 0.01143 A8 -0.14232 -0.02383 0.93223 -0.01682 -0.01502 A9 -0.08692 -0.06550 0.50605 -0.01074 -0.01542 A10 -0.00273 -0.00447 0.00504 -0.00730 -0.00047 A11 -0.02474 0.01275 0.16874 -0.01069 -0.00732 A12 -0.00114 0.00125 0.00939 -0.00096 0.00055 A13 -0.00108 -0.00218 -0.01687 0.00006 -0.00067 A14 0.00006 0.00143 0.00658 -0.00141 -0.00124 D1 -0.02535 -0.06477 -0.09586 -0.00008 0.00693 D2 0.04247 -0.03403 -0.15979 0.00010 0.00022 D3 0.00325 0.00216 -0.01118 -0.01061 -0.04785 D4 -0.00504 -0.00217 0.00115 0.04739 0.01656 D5 0.00421 -0.01051 -0.02714 -0.00496 0.00391 D6 -0.00319 -0.01245 -0.06321 0.00328 -0.00169 D7 -0.03697 -0.05481 0.27883 -0.02551 0.01931 D8 0.03370 -0.05781 -0.36922 0.01199 0.00834 D9 -0.00051 -0.00230 0.00235 -0.00225 -0.00097 D10 -0.02855 -0.05675 0.02574 -0.00549 -0.00257 D11 0.00064 0.00042 -0.00227 0.00122 0.00041 D12 -0.01086 0.00456 0.04337 -0.00074 -0.00026 D13 0.01444 -0.00810 -0.10891 0.00236 0.00122 A6 A7 A8 A9 A10 A6 0.29794 A7 -0.00300 12.94608 A8 -0.00551 -13.00176 16.35593 A9 -0.01338 -0.17913 2.87623 3.26722 A10 -0.00140 -0.04501 0.07442 0.07698 0.19755 A11 -0.00323 -0.01109 0.54090 0.79499 0.00732 A12 0.00061 -0.01044 0.02484 0.00574 -0.00606 A13 0.00079 0.03363 -0.09136 -0.09792 -0.00137 A14 -0.00071 -0.01067 -0.03983 -0.03848 -0.00218 D1 0.00038 -0.01210 -0.11470 0.03786 0.00160 D2 0.00143 0.04341 -0.20672 -0.01958 -0.00059 D3 -0.00850 -0.01246 0.04710 -0.01624 -0.00860 D4 -0.00455 0.00511 -0.03170 0.03689 -0.00546 D5 -0.02683 0.00143 0.00815 0.00792 0.00021 D6 0.00033 -0.91548 1.07976 0.00747 0.10683 D7 -0.00592 0.97974 0.18129 1.21564 -0.07561 D8 0.00445 0.34914 -0.63212 -0.26066 0.04729 D9 0.00053 -0.11863 0.17585 0.01271 -0.00214 D10 -0.00506 0.01739 1.21609 1.35913 0.00694 D11 -0.00028 -0.02741 0.01677 -0.01356 -0.02652 D12 0.00155 0.00501 0.04585 -0.09945 -0.00307 D13 -0.00002 0.02673 -0.08236 -0.03553 0.00623 A11 A12 A13 A14 D1 A11 0.82843 A12 0.14796 0.29845 A13 -0.01430 0.00542 0.26282 A14 -0.01436 -0.02197 0.09007 0.26324 D1 0.01181 0.00059 -0.00596 0.00065 0.19683 D2 -0.07635 -0.00353 0.00287 -0.00283 0.11033 D3 -0.00332 -0.00104 0.00158 0.00260 0.00390 D4 0.00759 -0.00013 -0.00247 -0.00180 0.00202 D5 -0.00022 0.00047 0.00001 -0.00088 0.01550 D6 0.03042 -0.01526 0.01685 -0.00971 0.00312 D7 0.01396 0.01707 -0.03597 -0.03467 -0.01300 D8 -0.33132 -0.03478 0.03339 -0.04663 0.06084 D9 0.00023 0.01763 0.00063 -0.00026 -0.00009 D10 0.18153 -0.02747 -0.02016 -0.05980 0.04126 D11 0.02745 0.02690 -0.00391 0.00439 0.00018 D12 -0.07243 0.00674 -0.02059 -0.05232 -0.01883 D13 -0.06734 0.00525 0.05501 0.01418 0.01127 D2 D3 D4 D5 D6 D2 0.23458 D3 -0.00151 0.15255 D4 -0.00294 -0.03219 0.13709 D5 0.03568 -0.02017 -0.01555 0.09872 D6 0.01783 0.00479 -0.00622 0.00304 2.74732 D7 0.10823 -0.10254 -0.04599 -0.00168 -2.61130 D8 0.21939 -0.00349 0.00167 -0.00540 0.60205 D9 0.00118 -0.00058 -0.00380 -0.00172 0.38660 D10 0.06164 -0.00550 0.01405 0.00138 0.16564 D11 0.00148 0.00009 -0.00020 -0.00167 0.01487 D12 -0.01299 0.00037 -0.00123 0.00178 -0.00981 D13 0.03297 0.00050 -0.00109 -0.00264 0.02317 D7 D8 D9 D10 D11 D7 3.65621 D8 -0.23414 1.09841 D9 -0.35445 -0.12029 0.27501 D10 0.60988 0.38430 0.03581 1.15030 D11 -0.01553 0.00533 0.00419 -0.06112 0.09910 D12 0.03431 0.01802 -0.00656 -0.00256 -0.01672 D13 0.01781 0.18940 0.00657 0.16575 -0.01735 D12 D13 D12 0.17362 D13 -0.07345 0.20477 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.49555 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 80 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05018 -0.00001 0.00007 -0.00009 -0.00002 2.05016 B2 2.04842 0.00008 0.00035 -0.00019 0.00016 2.04858 B3 2.84973 0.00001 -0.00001 0.00003 0.00003 2.84976 B4 2.48705 -0.00005 -0.00005 -0.00010 -0.00014 2.48691 B5 2.02782 0.00007 0.00026 -0.00013 0.00013 2.02795 B6 2.02906 -0.00005 -0.00013 0.00002 -0.00011 2.02895 B7 2.03407 -0.00002 -0.00003 -0.00001 -0.00004 2.03403 B8 7.11516 -0.00008 -0.00016 -0.00009 -0.00025 7.11490 B9 6.09225 0.00003 0.00001 -0.00003 -0.00002 6.09223 B10 2.48691 0.00004 0.00002 0.00011 0.00012 2.48703 B11 2.02778 0.00009 0.00030 -0.00012 0.00018 2.02796 B12 2.84983 -0.00001 -0.00001 -0.00003 -0.00003 2.84980 B13 2.03406 -0.00001 -0.00003 0.00001 -0.00002 2.03404 B14 2.05010 0.00001 -0.00008 0.00009 0.00001 2.05011 B15 2.04841 0.00005 0.00008 0.00001 0.00009 2.04850 A1 1.88108 0.00001 -0.00006 0.00005 -0.00001 1.88108 A2 1.92637 0.00000 -0.00002 -0.00007 -0.00009 1.92628 A3 2.16518 -0.00001 0.00002 -0.00005 -0.00003 2.16516 A4 2.12520 0.00000 -0.00003 0.00004 0.00001 2.12521 A5 2.12831 -0.00001 0.00000 -0.00003 -0.00003 2.12828 A6 2.02562 0.00000 -0.00002 0.00002 0.00000 2.02562 A7 1.67924 -0.00010 -0.00002 0.00005 0.00003 1.67927 A8 1.41364 0.00007 0.00002 0.00006 0.00008 1.41371 A9 1.41353 -0.00003 -0.00001 -0.00005 -0.00006 1.41347 A10 1.34825 0.00000 -0.00001 0.00006 0.00005 1.34830 A11 2.16524 -0.00001 0.00001 -0.00003 -0.00001 2.16523 A12 2.09071 -0.00001 -0.00001 -0.00001 -0.00002 2.09069 A13 1.92236 0.00001 0.00003 0.00008 0.00011 1.92247 A14 1.92633 0.00000 0.00001 0.00001 0.00002 1.92635 D1 2.10041 -0.00012 -0.00013 -0.00061 -0.00075 2.09966 D2 0.51836 0.00001 0.00008 0.00021 0.00029 0.51865 D3 -0.04689 -0.00001 -0.00004 -0.00005 -0.00009 -0.04698 D4 3.08760 0.00000 -0.00001 -0.00001 -0.00001 3.08758 D5 3.07937 0.00000 -0.00001 0.00002 0.00001 3.07938 D6 1.12727 -0.00001 -0.00003 -0.00001 -0.00004 1.12723 D7 1.15453 0.00002 -0.00002 0.00002 -0.00001 1.15452 D8 -0.92810 0.00003 0.00002 0.00000 0.00002 -0.92808 D9 1.26446 -0.00001 0.00001 -0.00003 -0.00002 1.26444 D10 1.15461 0.00000 0.00000 0.00003 0.00003 1.15464 D11 -1.92268 0.00000 -0.00001 0.00008 0.00006 -1.92262 D12 -3.69003 0.00009 0.00007 0.00035 0.00043 -3.68961 D13 0.51837 -0.00006 -0.00006 -0.00021 -0.00027 0.51810 Item Value Threshold Pt 71 Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in energy=-1.332970D-07 Optimization completed. -- Optimized point # 71 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0849 -DE/DX = -0.0001 ! ! B2 1.0841 -DE/DX = 0.0001 ! ! B3 1.508 -DE/DX = -0.0001 ! ! B4 1.316 -DE/DX = -0.0013 ! ! B5 1.0731 -DE/DX = -0.0001 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0764 -DE/DX = 0.0 ! ! B8 3.765 -DE/DX = 0.0003 ! ! B9 3.2239 -DE/DX = 0.0052 ! ! B10 1.3161 -DE/DX = -0.0012 ! ! B11 1.0732 -DE/DX = -0.0001 ! ! B12 1.508 -DE/DX = -0.0001 ! ! B13 1.0764 -DE/DX = 0.0 ! ! B14 1.0849 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.7777 -DE/DX = -0.0004 ! ! A2 110.3677 -DE/DX = -0.0004 ! ! A3 124.0543 -DE/DX = -0.0057 ! ! A4 121.7656 -DE/DX = 0.0004 ! ! A5 121.9413 -DE/DX = -0.0004 ! ! A6 116.0597 -DE/DX = -0.0002 ! ! A7 96.2153 -DE/DX = -0.0018 ! ! A8 80.9998 -DE/DX = 0.0002 ! ! A9 80.9861 -DE/DX = -0.0007 ! ! A10 77.252 -DE/DX = 0.0009 ! ! A11 124.0586 -DE/DX = -0.0056 ! ! A12 119.7876 -DE/DX = 0.0002 ! ! A13 110.1492 -DE/DX = 0.0003 ! ! A14 110.3718 -DE/DX = -0.0002 ! ! D1 120.3018 -DE/DX = 0.0 ! ! D2 29.7163 -DE/DX = -0.0008 ! ! D3 -2.6916 -DE/DX = -0.0007 ! ! D4 176.9056 -DE/DX = 0.0007 ! ! D5 176.4352 -DE/DX = 0.0 ! ! D6 64.5853 -DE/DX = -0.0012 ! ! D7 66.1492 -DE/DX = 0.0002 ! ! D8 -53.1748 -DE/DX = 0.0077 ! ! D9 72.447 -DE/DX = 0.0001 ! ! D10 66.156 -DE/DX = -0.0009 ! ! D11 -110.1579 -DE/DX = 0.0 ! ! D12 -211.399 -DE/DX = -0.0003 ! ! D13 29.6851 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.15557 NET REACTION COORDINATE UP TO THIS POINT = 7.09333 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084443( 1) 3 3 H 1 1.084827( 2) 2 107.797( 16) 4 4 C 1 1.508295( 3) 3 110.339( 17) 2 120.156( 30) 0 5 5 C 4 1.315768( 4) 1 124.088( 18) 3 29.364( 31) 0 6 6 H 5 1.074020( 5) 4 121.772( 19) 1 -2.636( 32) 0 7 7 H 5 1.072879( 6) 4 121.942( 20) 1 176.962( 33) 0 8 8 H 4 1.076062( 7) 1 116.030( 21) 5 176.498( 34) 0 9 9 H 5 3.782186( 8) 4 95.837( 22) 1 64.539( 35) 0 10 10 C 5 3.240659( 9) 4 80.765( 23) 1 66.142( 36) 0 11 11 C 10 1.316442( 10) 5 80.731( 24) 4 -53.064( 37) 0 12 12 H 10 1.074465( 11) 5 77.337( 25) 4 72.589( 38) 0 13 13 C 11 1.507924( 12) 10 124.096( 26) 5 66.150( 39) 0 14 14 H 11 1.076188( 13) 10 119.767( 27) 5 -110.224( 40) 0 15 15 H 13 1.085305( 14) 11 110.134( 28) 10 -211.711( 41) 0 16 16 H 13 1.084878( 15) 11 110.370( 29) 10 29.264( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084443 3 1 0 1.032911 0.000000 -0.331579 4 6 0 -0.716319 1.222850 -0.516215 5 6 0 -0.410586 1.837727 -1.638578 6 1 0 0.414252 1.522119 -2.249768 7 1 0 -0.973982 2.677247 -1.997549 8 1 0 -1.559461 1.556096 0.063413 9 1 0 -1.320047 -1.042404 -3.915124 10 6 0 -1.463950 -0.974563 -2.856495 11 6 0 -0.573917 -1.433629 -2.002026 12 1 0 -2.372838 -0.504911 -2.528125 13 6 0 -0.695310 -1.305581 -0.504460 14 1 0 0.333293 -1.884001 -2.365778 15 1 0 -0.230060 -2.156814 -0.017804 16 1 0 -1.739439 -1.283381 -0.210755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084443 0.000000 3 H 1.084827 1.752719 0.000000 4 C 1.508295 2.137892 2.142256 0.000000 5 C 2.496149 3.310690 2.677531 1.315768 0.000000 6 H 2.747709 3.688552 2.525675 2.091161 1.074020 7 H 3.479439 4.197019 3.737744 2.091892 1.072879 8 H 2.203945 2.428138 3.049237 1.076062 2.072680 9 H 4.261142 5.274922 4.411895 4.128977 3.782186 10 C 3.354472 4.315544 3.682294 3.296132 3.240659 11 C 2.528395 3.451226 2.725359 3.047096 3.295534 12 H 3.503814 4.351545 4.083979 3.126819 3.182716 13 C 1.562843 2.170855 2.172828 2.528546 3.353756 14 H 3.042606 3.945196 2.859527 3.764982 3.864380 15 H 2.169122 2.433048 2.519007 3.450651 4.314610 16 H 2.171896 2.519971 3.057383 2.724202 3.680468 6 7 8 9 10 6 H 0.000000 7 H 1.823494 0.000000 8 H 3.040970 2.418125 0.000000 9 H 3.515392 4.199126 4.757970 0.000000 10 C 3.182637 3.783328 3.865128 1.070517 0.000000 11 C 3.126388 4.130300 3.765075 2.090386 1.316442 12 H 3.457485 3.516311 3.409605 1.822370 1.074465 13 C 3.503301 4.262616 3.042767 3.477383 2.496488 14 H 3.409056 4.759154 4.617115 2.417083 2.073153 15 H 4.351017 5.276453 3.944566 4.197510 3.313362 16 H 4.082497 4.411930 2.858354 3.735815 2.677910 11 12 13 14 15 11 C 0.000000 12 H 2.091749 0.000000 13 C 1.507924 2.747798 0.000000 14 H 1.076188 3.041609 2.203883 0.000000 15 H 2.139713 3.690799 1.085305 2.429975 0.000000 16 H 2.142350 2.525354 1.084878 3.049768 1.754520 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7974 H2-C1-C4=110.0141 H3-C1-C4=110.3395 C1-C4-C5=124.088 C4-C5-H6=121.7725 C4-C5-H7=121.9418 H6-C5-H7=116.2846 C1-C4-H8=116.0303 C5-C4-H8=119.7899 C4-C5-H9= 95.8374 H6-C5-H9= 67.5653 H7-C5-H9=105.5575 C4-C5-C10= 80.7648 H6-C5-C10= 77.335 H7-C5-C10=112.4962 H9-C5-C10= 15.157 C5-C10-C11= 80.7306 C5-C10-H12= 77.3365 C11-C10-H12=121.7331 C10-C11-C13=124.0957 C10-C11-H14=119.7673 C13-C11-H14=116.0451 C11-C13-H15=110.1337 C11-C13-H16=110.3701 H15-C13-H16=107.8927 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746905 1.175222 -0.230108 2 1 0 -1.214315 2.097274 0.097558 3 1 0 -0.781459 1.152964 -1.314157 4 6 0 -1.484582 -0.009289 0.342359 5 6 0 -1.598038 -1.171080 -0.264778 6 1 0 -1.196748 -1.337431 -1.247027 7 1 0 -2.090196 -2.006175 0.195076 8 1 0 -1.884748 0.117468 1.333172 9 1 0 2.090769 -2.003410 -0.195037 10 6 0 1.599113 -1.170857 0.264459 11 6 0 1.484563 -0.008292 -0.342451 12 1 0 1.197706 -1.337343 1.247124 13 6 0 0.746520 1.175285 0.230500 14 1 0 1.884431 0.118772 -1.333482 15 1 0 1.210881 2.099688 -0.097731 16 1 0 0.779659 1.152254 1.314627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7947133 3.0313094 2.1056427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3971534451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687667540 A.U. after 12 cycles Convg = 0.7966D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904200 0.000517923 -0.001663245 2 1 0.000264210 -0.000295527 0.000227237 3 1 -0.000543491 -0.000141738 -0.000070813 4 6 0.000599483 0.000348379 0.000695588 5 6 0.001508072 0.002794515 0.001667835 6 1 -0.000406081 0.000557926 0.000521312 7 1 -0.000257761 0.000807665 0.000098066 8 1 -0.000187668 0.000004720 0.000224252 9 1 0.000280273 -0.000559243 -0.002442848 10 6 -0.001135934 -0.003324273 0.001655940 11 6 -0.000728016 -0.000738057 -0.000342735 12 1 0.000706934 -0.000785703 -0.000511026 13 6 -0.001133703 0.000757254 0.000136024 14 1 0.000179545 -0.000108842 0.000057474 15 1 -0.000589893 0.000126208 -0.000082605 16 1 0.000539831 0.000038794 -0.000170456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324273 RMS 0.000983224 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000227( 1) 3 H 1 -0.000496( 2) 2 -0.000541( 16) 4 C 1 -0.000284( 3) 3 -0.000421( 17) 2 0.000577( 30) 0 5 C 4 -0.000944( 4) 1 -0.005527( 18) 3 -0.000676( 31) 0 6 H 5 -0.000772( 5) 4 0.000307( 19) 1 -0.000618( 32) 0 7 H 5 0.000735( 6) 4 -0.000370( 20) 1 0.000679( 33) 0 8 H 4 0.000269( 7) 1 -0.000231( 21) 5 0.000021( 34) 0 9 H 5 0.001829( 8) 4 0.012225( 22) 1 -0.002116( 35) 0 10 C 5 0.003925( 9) 4 -0.014784( 23) 1 0.000511( 36) 0 11 C 10 -0.001459( 10) 5 -0.000452( 24) 4 0.007085( 37) 0 12 H 10 -0.001098( 11) 5 0.000840( 25) 4 0.000099( 38) 0 13 C 11 0.000057( 12) 10 -0.004648( 26) 5 -0.000997( 39) 0 14 H 11 0.000177( 13) 10 0.000254( 27) 5 -0.000028( 40) 0 15 H 13 -0.000389( 14) 11 0.000240( 28) 10 -0.000873( 41) 0 16 H 13 -0.000565( 15) 11 -0.000028( 29) 10 -0.000099( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014783645 RMS 0.003468745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 72 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38153 B2 0.00525 0.36584 B3 0.00665 0.01182 0.50742 B4 0.00344 -0.00762 0.05996 0.74072 B5 -0.00081 -0.00255 0.00089 0.00544 0.39751 B6 0.00079 -0.00124 -0.00059 0.01310 0.00420 B7 0.00106 -0.00095 0.00730 0.00667 0.00054 B8 -0.00100 -0.00220 -0.00093 0.00309 -0.00109 B9 0.00477 0.00611 -0.02934 -0.00490 -0.01191 B10 -0.00143 0.00551 -0.01548 0.00238 0.00240 B11 -0.00364 -0.00214 -0.00212 -0.00207 -0.00248 B12 -0.00362 0.00272 -0.03960 -0.02059 -0.00190 B13 0.00015 0.00012 0.00132 0.00329 0.00062 B14 0.00615 0.00258 -0.00622 0.00040 0.00147 B15 -0.00729 -0.00269 0.00837 -0.00130 0.00065 A1 0.00510 0.02497 -0.02239 -0.02886 0.00171 A2 -0.01092 0.01396 0.01661 0.00113 0.00509 A3 0.02132 -0.01979 0.07814 0.18357 -0.01663 A4 -0.00100 -0.00092 -0.00148 0.01442 0.00039 A5 0.00172 -0.00335 0.01020 0.01130 -0.02403 A6 -0.00096 0.00383 0.04175 -0.04104 -0.00620 A7 0.01105 -0.00002 -0.02539 -0.01439 -0.01075 A8 0.02353 0.00713 -0.03380 0.20699 0.02697 A9 0.00428 -0.00963 -0.12271 -0.00298 -0.02708 A10 0.00199 0.00551 0.00726 0.00071 0.00294 A11 -0.00075 -0.02267 -0.07541 0.00277 -0.01619 A12 0.00140 -0.00151 -0.00086 0.00113 0.00079 A13 0.00355 0.00145 0.01561 -0.00080 0.00225 A14 -0.00295 -0.00033 0.00319 0.00572 -0.00311 D1 0.00124 -0.00940 0.00874 -0.05637 -0.00992 D2 -0.00918 0.00909 -0.00099 -0.05186 -0.00399 D3 -0.00079 0.00115 -0.01035 0.00467 0.01069 D4 -0.00051 -0.00084 0.00517 -0.00108 -0.00433 D5 -0.00052 -0.00035 -0.00350 0.01234 0.00203 D6 -0.00066 -0.00155 0.00166 0.01973 -0.00852 D7 0.01243 0.02945 0.03220 0.00976 0.00536 D8 -0.00112 0.03014 0.06282 -0.13548 0.00913 D9 -0.00212 0.00064 -0.00345 0.00850 0.00094 D10 0.00844 0.00334 -0.03326 -0.08813 -0.00891 D11 0.00173 0.00053 0.00226 -0.00314 0.00054 D12 0.00799 0.00938 0.02776 0.02123 0.00556 D13 -0.00220 -0.00274 0.00597 -0.03286 -0.00244 B6 B7 B8 B9 B10 B6 0.39447 B7 0.00151 0.38817 B8 0.00080 -0.00215 0.16985 B9 -0.00447 -0.00006 -0.10534 0.26658 B10 0.01171 0.00505 0.00470 0.02989 0.68375 B11 0.00037 0.00003 0.00299 0.00651 0.00277 B12 0.00067 0.00115 0.00374 -0.03405 0.06344 B13 0.00044 -0.00089 -0.00263 0.00263 0.00939 B14 0.00000 0.00009 -0.00176 0.00690 0.00345 B15 -0.00096 -0.00022 0.00169 -0.00116 0.00686 A1 -0.00123 0.00200 -0.00129 -0.01119 0.00490 A2 -0.00187 0.00787 -0.00443 -0.00684 -0.01297 A3 0.01329 -0.02098 -0.00307 0.09588 -0.06274 A4 -0.02075 0.00416 -0.00280 0.00108 -0.01830 A5 0.00148 -0.00281 -0.00216 0.00635 -0.01910 A6 0.00019 0.00083 0.00003 -0.00484 -0.00375 A7 -0.00090 0.01174 1.23314 -0.69495 0.03655 A8 -0.00920 -0.01396 -1.20742 1.21516 -0.00064 A9 -0.00425 -0.00981 0.02705 0.54084 0.20703 A10 0.00005 0.00111 0.00096 0.03541 -0.01983 A11 0.00611 0.00126 -0.00153 0.10231 0.15900 A12 -0.00034 0.00041 -0.00189 0.00649 0.03809 A13 0.00007 0.00119 0.00013 -0.00839 -0.00983 A14 0.00125 -0.00051 -0.00196 -0.01015 -0.00410 D1 0.00012 -0.00105 -0.00001 0.00425 0.03633 D2 -0.00007 -0.00156 0.00291 0.00913 0.00567 D3 0.00872 0.00031 0.00369 -0.03608 0.00560 D4 -0.00867 -0.00115 -0.00238 0.02281 0.00762 D5 -0.00040 0.00595 0.00001 0.00113 -0.00164 D6 -0.00160 -0.00483 -0.13110 0.13959 0.05745 D7 -0.00577 0.00180 0.14675 0.10238 -0.07742 D8 -0.00565 0.00188 0.01406 -0.01844 -0.02283 D9 0.00059 -0.00079 -0.00354 -0.00100 0.03881 D10 -0.00715 -0.00276 0.02682 0.21273 0.11350 D11 -0.00064 0.00053 0.00746 -0.00871 0.00267 D12 -0.00033 0.00112 0.00136 0.00805 -0.04958 D13 -0.00063 0.00034 -0.00095 -0.00021 0.01201 B11 B12 B13 B14 B15 B11 0.39630 B12 -0.00465 0.51981 B13 0.00049 0.00674 0.38663 B14 0.00128 0.00092 0.00159 0.38850 B15 0.00220 0.00722 0.00012 0.00738 0.37530 A1 0.00142 0.02438 -0.00077 -0.00315 0.00225 A2 -0.00053 0.00413 0.00079 -0.00410 0.00349 A3 -0.00577 -0.09772 0.00577 0.00704 0.00497 A4 -0.00101 0.00294 -0.00096 0.00012 -0.00185 A5 -0.00351 0.00379 0.00007 0.00005 -0.00023 A6 0.00003 0.00015 -0.00026 -0.00060 0.00144 A7 -0.01104 0.02086 0.02961 -0.00196 -0.02207 A8 0.04817 -0.19177 -0.03225 0.02445 0.03060 A9 0.02743 -0.07775 -0.00813 0.04404 -0.00374 A10 -0.01119 0.01068 -0.00247 -0.00010 0.00080 A11 -0.01732 0.02437 -0.01770 0.02676 -0.01496 A12 0.00376 -0.04174 0.00191 0.00086 -0.00421 A13 -0.00127 0.04386 -0.00172 -0.00036 -0.01155 A14 0.00055 0.04507 0.00526 -0.01649 0.00027 D1 -0.01062 0.03411 0.00236 0.00638 0.00003 D2 0.00047 0.04110 -0.00176 0.00164 -0.00001 D3 -0.00042 -0.00763 -0.00129 0.00019 -0.00042 D4 0.00219 0.00371 -0.00089 0.00114 -0.00090 D5 0.00178 -0.00268 -0.00034 0.00050 0.00007 D6 -0.07143 0.02526 -0.01102 0.00465 0.01164 D7 0.10280 -0.06189 0.00585 0.00347 -0.00615 D8 -0.01203 0.09516 -0.01226 -0.00911 0.00832 D9 -0.00180 -0.00276 0.00342 0.00133 0.00041 D10 0.01972 0.03507 0.00035 0.01476 0.01123 D11 -0.00093 -0.00789 -0.00570 -0.00058 -0.00032 D12 -0.00176 -0.01841 0.00130 0.00448 0.01502 D13 0.00047 0.01928 -0.00271 -0.01184 -0.00619 A1 A2 A3 A4 A5 A1 0.26219 A2 0.11432 0.28694 A3 -0.08424 -0.01226 0.84899 A4 -0.00156 -0.00109 -0.03098 0.26891 A5 -0.00613 -0.00642 0.02727 0.09638 0.26810 A6 0.00455 0.02344 0.13826 -0.02084 0.00758 A7 0.01590 -0.02383 -0.10316 0.01395 0.01143 A8 -0.14232 -0.02383 0.93223 -0.01682 -0.01502 A9 -0.08692 -0.06550 0.50605 -0.01074 -0.01542 A10 -0.00273 -0.00447 0.00504 -0.00730 -0.00047 A11 -0.02474 0.01275 0.16874 -0.01069 -0.00732 A12 -0.00114 0.00125 0.00939 -0.00096 0.00055 A13 -0.00108 -0.00218 -0.01687 0.00006 -0.00067 A14 0.00006 0.00143 0.00658 -0.00141 -0.00124 D1 -0.02535 -0.06477 -0.09586 -0.00008 0.00693 D2 0.04247 -0.03403 -0.15979 0.00010 0.00022 D3 0.00325 0.00216 -0.01118 -0.01061 -0.04785 D4 -0.00504 -0.00217 0.00115 0.04739 0.01656 D5 0.00421 -0.01051 -0.02714 -0.00496 0.00391 D6 -0.00319 -0.01245 -0.06321 0.00328 -0.00169 D7 -0.03697 -0.05481 0.27883 -0.02551 0.01931 D8 0.03370 -0.05781 -0.36922 0.01199 0.00834 D9 -0.00051 -0.00230 0.00235 -0.00225 -0.00097 D10 -0.02855 -0.05675 0.02574 -0.00549 -0.00257 D11 0.00064 0.00042 -0.00227 0.00122 0.00041 D12 -0.01086 0.00456 0.04337 -0.00074 -0.00026 D13 0.01444 -0.00810 -0.10891 0.00236 0.00122 A6 A7 A8 A9 A10 A6 0.29794 A7 -0.00300 12.94608 A8 -0.00551 -13.00176 16.35593 A9 -0.01338 -0.17913 2.87623 3.26722 A10 -0.00140 -0.04501 0.07442 0.07698 0.19755 A11 -0.00323 -0.01109 0.54090 0.79499 0.00732 A12 0.00061 -0.01044 0.02484 0.00574 -0.00606 A13 0.00079 0.03363 -0.09136 -0.09792 -0.00137 A14 -0.00071 -0.01067 -0.03983 -0.03848 -0.00218 D1 0.00038 -0.01210 -0.11470 0.03786 0.00160 D2 0.00143 0.04341 -0.20672 -0.01958 -0.00059 D3 -0.00850 -0.01246 0.04710 -0.01624 -0.00860 D4 -0.00455 0.00511 -0.03170 0.03689 -0.00546 D5 -0.02683 0.00143 0.00815 0.00792 0.00021 D6 0.00033 -0.91548 1.07976 0.00747 0.10683 D7 -0.00592 0.97974 0.18129 1.21564 -0.07561 D8 0.00445 0.34914 -0.63212 -0.26066 0.04729 D9 0.00053 -0.11863 0.17585 0.01271 -0.00214 D10 -0.00506 0.01739 1.21609 1.35913 0.00694 D11 -0.00028 -0.02741 0.01677 -0.01356 -0.02652 D12 0.00155 0.00501 0.04585 -0.09945 -0.00307 D13 -0.00002 0.02673 -0.08236 -0.03553 0.00623 A11 A12 A13 A14 D1 A11 0.82843 A12 0.14796 0.29845 A13 -0.01430 0.00542 0.26282 A14 -0.01436 -0.02197 0.09007 0.26324 D1 0.01181 0.00059 -0.00596 0.00065 0.19683 D2 -0.07635 -0.00353 0.00287 -0.00283 0.11033 D3 -0.00332 -0.00104 0.00158 0.00260 0.00390 D4 0.00759 -0.00013 -0.00247 -0.00180 0.00202 D5 -0.00022 0.00047 0.00001 -0.00088 0.01550 D6 0.03042 -0.01526 0.01685 -0.00971 0.00312 D7 0.01396 0.01707 -0.03597 -0.03467 -0.01300 D8 -0.33132 -0.03478 0.03339 -0.04663 0.06084 D9 0.00023 0.01763 0.00063 -0.00026 -0.00009 D10 0.18153 -0.02747 -0.02016 -0.05980 0.04126 D11 0.02745 0.02690 -0.00391 0.00439 0.00018 D12 -0.07243 0.00674 -0.02059 -0.05232 -0.01883 D13 -0.06734 0.00525 0.05501 0.01418 0.01127 D2 D3 D4 D5 D6 D2 0.23458 D3 -0.00151 0.15255 D4 -0.00294 -0.03219 0.13709 D5 0.03568 -0.02017 -0.01555 0.09872 D6 0.01783 0.00479 -0.00622 0.00304 2.74732 D7 0.10823 -0.10254 -0.04599 -0.00168 -2.61130 D8 0.21939 -0.00349 0.00167 -0.00540 0.60205 D9 0.00118 -0.00058 -0.00380 -0.00172 0.38660 D10 0.06164 -0.00550 0.01405 0.00138 0.16564 D11 0.00148 0.00009 -0.00020 -0.00167 0.01487 D12 -0.01299 0.00037 -0.00123 0.00178 -0.00981 D13 0.03297 0.00050 -0.00109 -0.00264 0.02317 D7 D8 D9 D10 D11 D7 3.65621 D8 -0.23414 1.09841 D9 -0.35445 -0.12029 0.27501 D10 0.60988 0.38430 0.03581 1.15030 D11 -0.01553 0.00533 0.00419 -0.06112 0.09910 D12 0.03431 0.01802 -0.00656 -0.00256 -0.01672 D13 0.01781 0.18940 0.00657 0.16575 -0.01735 D12 D13 D12 0.17362 D13 -0.07345 0.20477 ANGLE THETA= 110.53522 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 79 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04930 0.00036 0.00000 0.00081 0.00081 2.05012 B2 2.05003 -0.00061 0.00000 -0.00133 -0.00133 2.04870 B3 2.85026 -0.00014 0.00000 -0.00036 -0.00036 2.84990 B4 2.48644 0.00018 0.00000 0.00041 0.00041 2.48685 B5 2.02960 -0.00072 0.00000 -0.00147 -0.00147 2.02814 B6 2.02745 0.00066 0.00000 0.00146 0.00146 2.02891 B7 2.03346 0.00027 0.00000 0.00060 0.00060 2.03406 B8 7.14730 0.00152 0.00000 0.00290 0.00290 7.15019 B9 6.12396 -0.00009 0.00000 -0.00027 -0.00027 6.12369 B10 2.48771 -0.00045 0.00000 -0.00079 -0.00079 2.48693 B11 2.03045 -0.00109 0.00000 -0.00226 -0.00226 2.02819 B12 2.84956 0.00000 0.00000 0.00020 0.00020 2.84977 B13 2.03370 0.00019 0.00000 0.00037 0.00037 2.03407 B14 2.05093 -0.00032 0.00000 -0.00068 -0.00068 2.05025 B15 2.05012 -0.00067 0.00000 -0.00145 -0.00145 2.04867 A1 1.88142 -0.00010 0.00000 -0.00026 -0.00026 1.88116 A2 1.92579 0.00006 0.00000 0.00067 0.00067 1.92646 A3 2.16574 0.00003 0.00000 0.00001 0.00001 2.16575 A4 2.12533 -0.00003 0.00000 -0.00016 -0.00016 2.12517 A5 2.12829 -0.00004 0.00000 -0.00012 -0.00012 2.12817 A6 2.02511 0.00001 0.00000 -0.00001 -0.00001 2.02510 A7 1.67268 0.00181 0.00000 0.00053 0.00053 1.67321 A8 1.40961 -0.00084 0.00000 -0.00018 -0.00018 1.40943 A9 1.40902 0.00019 0.00000 0.00017 0.00017 1.40918 A10 1.34978 0.00010 0.00000 0.00014 0.00014 1.34992 A11 2.16588 -0.00016 0.00000 0.00000 0.00000 2.16588 A12 2.09033 0.00012 0.00000 0.00028 0.00028 2.09062 A13 1.92220 -0.00001 0.00000 -0.00026 -0.00026 1.92194 A14 1.92632 0.00003 0.00000 0.00005 0.00005 1.92638 D1 2.09711 0.00033 0.00000 0.00224 0.00224 2.09935 D2 0.51250 -0.00005 0.00000 -0.00070 -0.00070 0.51180 D3 -0.04601 -0.00001 0.00000 0.00003 0.00003 -0.04597 D4 3.08858 0.00005 0.00000 0.00014 0.00014 3.08871 D5 3.08048 0.00002 0.00000 -0.00004 -0.00004 3.08044 D6 1.12642 -0.00010 0.00000 0.00004 0.00004 1.12646 D7 1.15439 0.00014 0.00000 0.00004 0.00004 1.15443 D8 -0.92615 -0.00017 0.00000 -0.00016 -0.00016 -0.92631 D9 1.26692 0.00014 0.00000 0.00035 0.00035 1.26726 D10 1.15453 0.00008 0.00000 -0.00001 -0.00001 1.15452 D11 -1.92377 0.00004 0.00000 -0.00003 -0.00003 -1.92381 D12 -3.69505 -0.00036 0.00000 -0.00166 -0.00166 -3.69672 D13 0.51076 0.00015 0.00000 0.00076 0.00076 0.51152 Item Value Threshold Pt 72 Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.002897 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in energy=-1.071654D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084874( 1) 3 3 H 1 1.084124( 2) 2 107.782( 16) 4 4 C 1 1.508104( 3) 3 110.378( 17) 2 120.284( 30) 0 5 5 C 4 1.315983( 4) 1 124.088( 18) 3 29.324( 31) 0 6 6 H 5 1.073243( 5) 4 121.763( 19) 1 -2.634( 32) 0 7 7 H 5 1.073652( 6) 4 121.935( 20) 1 176.970( 33) 0 8 8 H 4 1.076379( 7) 1 116.030( 21) 5 176.496( 34) 0 9 9 H 5 3.783720( 8) 4 95.868( 22) 1 64.541( 35) 0 10 10 C 5 3.240517( 9) 4 80.755( 23) 1 66.144( 36) 0 11 11 C 10 1.316024( 10) 5 80.740( 24) 4 -53.074( 37) 0 12 12 H 10 1.073272( 11) 5 77.344( 25) 4 72.609( 38) 0 13 13 C 11 1.508032( 12) 10 124.096( 26) 5 66.149( 39) 0 14 14 H 11 1.076383( 13) 10 119.784( 27) 5 -110.226( 40) 0 15 15 H 13 1.084947( 14) 11 110.119( 28) 10 -211.806( 41) 0 16 16 H 13 1.084110( 15) 11 110.373( 29) 10 29.308( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084874 3 1 0 1.032328 0.000000 -0.331096 4 6 0 -0.717780 1.220799 -0.518477 5 6 0 -0.412367 1.834413 -1.641870 6 1 0 0.412652 1.519120 -2.251611 7 1 0 -0.977239 2.673191 -2.002564 8 1 0 -1.561962 1.553807 0.060361 9 1 0 -1.316455 -1.050757 -3.916722 10 6 0 -1.461171 -0.981412 -2.855167 11 6 0 -0.571005 -1.437743 -2.000015 12 1 0 -2.369965 -0.512967 -2.528724 13 6 0 -0.692949 -1.307451 -0.502579 14 1 0 0.337155 -1.887608 -2.362600 15 1 0 -0.228215 -2.157923 -0.014902 16 1 0 -1.736420 -1.286989 -0.209247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084874 0.000000 3 H 1.084124 1.752333 0.000000 4 C 1.508104 2.139228 2.142041 0.000000 5 C 2.496168 3.312137 2.677750 1.315983 0.000000 6 H 2.747318 3.689193 2.525886 2.090604 1.073243 7 H 3.480116 4.199193 3.738732 2.092672 1.073652 8 H 2.204016 2.429747 3.049245 1.076379 2.073137 9 H 4.263549 5.277605 4.413342 4.131155 3.783720 10 C 3.354127 4.315335 3.681255 3.295827 3.240517 11 C 2.528480 3.451042 2.724531 3.047022 3.295519 12 H 3.503472 4.351777 4.082683 3.126779 3.182593 13 C 1.562751 2.170164 2.171500 2.528422 3.353807 14 H 3.042797 3.944847 2.858905 3.765086 3.864541 15 H 2.170009 2.432740 2.519043 3.450946 4.315054 16 H 2.171470 2.519176 3.055676 2.724381 3.680853 6 7 8 9 10 6 H 0.000000 7 H 1.823650 0.000000 8 H 3.040644 2.418797 0.000000 9 H 3.516628 4.200816 4.760380 0.000000 10 C 3.182476 3.783813 3.864945 1.073616 0.000000 11 C 3.126327 4.130958 3.765172 2.092659 1.316024 12 H 3.456751 3.516836 3.409954 1.823634 1.073272 13 C 3.502994 4.263366 3.042842 3.480090 2.496225 14 H 3.409372 4.760057 4.617437 2.418686 2.073112 15 H 4.351348 5.277453 3.944806 4.199320 3.312321 16 H 4.082157 4.413091 2.858889 3.738656 2.677691 11 12 13 14 15 11 C 0.000000 12 H 2.090694 0.000000 13 C 1.508032 2.747518 0.000000 14 H 1.076383 3.040680 2.203945 0.000000 15 H 2.139355 3.689482 1.084947 2.429897 0.000000 16 H 2.141908 2.525957 1.084110 3.049161 1.752421 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7825 H2-C1-C4=110.1082 H3-C1-C4=110.3781 C1-C4-C5=124.0884 C4-C5-H6=121.763 C4-C5-H7=121.9351 H6-C5-H7=116.3008 C1-C4-H8=116.0297 C5-C4-H8=119.79 C4-C5-H9= 95.8678 H6-C5-H9= 67.5483 H7-C5-H9=105.5464 C4-C5-C10= 80.7546 H6-C5-C10= 77.3383 H7-C5-C10=112.5063 H9-C5-C10= 15.1973 C5-C10-C11= 80.7403 C5-C10-H12= 77.3444 C11-C10-H12=121.7659 C10-C11-C13=124.0958 C10-C11-H14=119.7836 C13-C11-H14=116.0288 C11-C13-H15=110.119 C11-C13-H16=110.3733 H15-C13-H16=107.7861 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746924 1.175182 0.230224 2 1 0 1.212978 2.098618 -0.096902 3 1 0 0.780461 1.153064 1.313604 4 6 0 1.484608 -0.009057 -0.342293 5 6 0 1.598177 -1.171097 0.264812 6 1 0 1.197102 -1.337315 1.246322 7 1 0 2.090893 -2.006594 -0.195518 8 1 0 1.884854 0.117875 -1.333394 9 1 0 -2.091663 -2.005869 0.195735 10 6 0 -1.598770 -1.170632 -0.264793 11 6 0 -1.484520 -0.008589 0.342268 12 1 0 -1.197844 -1.337177 -1.246340 13 6 0 -0.746449 1.175320 -0.230243 14 1 0 -1.884603 0.118474 1.333423 15 1 0 -1.212035 2.099098 0.096823 16 1 0 -0.779961 1.153065 -1.313607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7946052 3.0314886 2.1055701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3974207245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687679392 A.U. after 12 cycles Convg = 0.9154D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656719 0.000067446 -0.001199974 2 1 0.000212753 -0.000060181 -0.000070928 3 1 -0.000063852 -0.000013576 -0.000217377 4 6 0.000413017 0.000613249 0.000696411 5 6 0.000741064 0.003227923 0.002061053 6 1 0.000026656 0.000418422 0.000170881 7 1 0.000041040 0.000342406 0.000289626 8 1 0.000001284 -0.000057217 0.000092189 9 1 0.000007983 -0.000446556 -0.000146233 10 6 -0.000489848 -0.003625859 -0.001211187 11 6 -0.000206160 -0.000995090 -0.000059272 12 1 -0.000031249 -0.000397024 -0.000239336 13 6 -0.001081546 0.000723253 -0.000212682 14 1 0.000052932 -0.000038499 0.000088232 15 1 -0.000240430 0.000054044 0.000057346 16 1 -0.000040363 0.000187260 -0.000098750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625859 RMS 0.000876028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000071( 1) 3 H 1 0.000006( 2) 2 -0.000436( 16) 4 C 1 -0.000123( 3) 3 -0.000463( 17) 2 0.000117( 30) 0 5 C 4 -0.001137( 4) 1 -0.005566( 18) 3 -0.000683( 31) 0 6 H 5 -0.000200( 5) 4 0.000383( 19) 1 -0.000621( 32) 0 7 H 5 0.000149( 6) 4 -0.000375( 20) 1 0.000659( 33) 0 8 H 4 0.000031( 7) 1 -0.000209( 21) 5 0.000032( 34) 0 9 H 5 0.000427( 8) 4 -0.000899( 22) 1 -0.001081( 35) 0 10 C 5 0.004842( 9) 4 -0.001131( 23) 1 0.000026( 36) 0 11 C 10 -0.001147( 10) 5 -0.000841( 24) 4 0.007469( 37) 0 12 H 10 -0.000220( 11) 5 0.000824( 25) 4 0.000098( 38) 0 13 C 11 -0.000059( 12) 10 -0.005299( 26) 5 -0.000916( 39) 0 14 H 11 0.000031( 13) 10 0.000213( 27) 5 -0.000017( 40) 0 15 H 13 -0.000120( 14) 11 0.000267( 28) 10 -0.000349( 41) 0 16 H 13 0.000016( 15) 11 -0.000184( 29) 10 -0.000375( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007469080 RMS 0.001884655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 72 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38121 B2 0.00620 0.36351 B3 0.00741 0.01026 0.50661 B4 0.00379 -0.00799 0.06008 0.74124 B5 0.00019 -0.00507 -0.00084 0.00497 0.39479 B6 0.00046 0.00010 0.00070 0.01395 0.00557 B7 0.00095 -0.00045 0.00781 0.00703 0.00105 B8 -0.00169 0.00086 0.00210 0.00515 0.00203 B9 0.00510 0.00432 -0.03125 -0.00631 -0.01372 B10 -0.00169 0.00558 -0.01587 0.00170 0.00255 B11 -0.00240 -0.00549 -0.00457 -0.00294 -0.00606 B12 -0.00440 0.00424 -0.03887 -0.02079 -0.00020 B13 -0.00006 0.00068 0.00173 0.00344 0.00121 B14 0.00659 0.00146 -0.00701 0.00016 0.00027 B15 -0.00649 -0.00488 0.00676 -0.00188 -0.00169 A1 0.00479 0.02539 -0.02237 -0.02920 0.00222 A2 -0.01005 0.01245 0.01609 0.00166 0.00337 A3 0.02431 -0.02506 0.07619 0.18518 -0.02260 A4 -0.00126 -0.00056 -0.00144 0.01415 0.00082 A5 0.00134 -0.00267 0.01046 0.01111 -0.02326 A6 -0.00102 0.00391 0.04175 -0.04111 -0.00610 A7 0.00563 0.02668 0.00231 0.00542 0.01633 A8 0.02879 -0.01997 -0.06235 0.18618 -0.00043 A9 0.00876 -0.01709 -0.12503 0.00001 -0.03562 A10 0.00177 0.00592 0.00744 0.00063 0.00340 A11 0.00407 -0.03039 -0.07747 0.00638 -0.02509 A12 0.00143 -0.00152 -0.00080 0.00122 0.00077 A13 0.00261 0.00308 0.01620 -0.00133 0.00410 A14 -0.00248 -0.00096 0.00316 0.00623 -0.00386 D1 0.00208 -0.01029 0.00902 -0.05515 -0.01103 D2 -0.01036 0.01120 -0.00018 -0.05246 -0.00162 D3 -0.00092 0.00138 -0.01026 0.00461 0.01095 D4 -0.00018 -0.00140 0.00498 -0.00088 -0.00497 D5 -0.00059 -0.00025 -0.00348 0.01229 0.00215 D6 -0.00141 -0.00156 0.00028 0.01756 -0.00828 D7 0.00968 0.03498 0.03495 0.00918 0.01150 D8 -0.00679 0.03972 0.06595 -0.13907 0.02007 D9 -0.00216 0.00071 -0.00342 0.00849 0.00102 D10 0.00742 0.00505 -0.03272 -0.08880 -0.00696 D11 0.00137 0.00117 0.00249 -0.00335 0.00126 D12 0.00651 0.01132 0.02780 0.01956 0.00789 D13 -0.00205 -0.00265 0.00637 -0.03231 -0.00240 B6 B7 B8 B9 B10 B6 0.39439 B7 0.00152 0.38820 B8 0.00075 -0.00206 0.17012 B9 -0.00467 -0.00021 -0.10605 0.26739 B10 0.01093 0.00471 0.00275 0.03127 0.68456 B11 0.00192 0.00058 0.00647 0.00459 0.00326 B12 -0.00069 0.00061 0.00053 -0.03201 0.06393 B13 0.00018 -0.00098 -0.00320 0.00294 0.00931 B14 0.00057 0.00030 -0.00045 0.00616 0.00355 B15 0.00004 0.00014 0.00392 -0.00238 0.00719 A1 -0.00192 0.00171 -0.00297 -0.01006 0.00538 A2 -0.00017 0.00856 -0.00036 -0.00950 -0.01385 A3 0.01900 -0.01867 0.01056 0.08704 -0.06552 A4 -0.02131 0.00393 -0.00415 0.00199 -0.01793 A5 0.00077 -0.00310 -0.00387 0.00745 -0.01876 A6 0.00005 0.00077 -0.00029 -0.00462 -0.00366 A7 0.00074 0.01345 1.24047 -0.70471 0.01734 A8 -0.01163 -0.01603 -1.21677 1.22643 0.01969 A9 0.00460 -0.00620 0.04826 0.52694 0.20225 A10 -0.00034 0.00095 0.00003 0.03601 -0.01967 A11 0.01585 0.00524 0.02183 0.08691 0.15344 A12 -0.00024 0.00046 -0.00164 0.00631 0.03798 A13 -0.00174 0.00046 -0.00418 -0.00559 -0.00894 A14 0.00228 -0.00008 0.00054 -0.01183 -0.00481 D1 0.00212 -0.00021 0.00488 0.00090 0.03473 D2 -0.00230 -0.00246 -0.00239 0.01256 0.00672 D3 0.00847 0.00021 0.00311 -0.03570 0.00571 D4 -0.00802 -0.00089 -0.00084 0.02180 0.00728 D5 -0.00054 0.00589 -0.00032 0.00135 -0.00156 D6 -0.00397 -0.00587 -0.13701 0.14382 0.06003 D7 -0.01055 -0.00009 0.13548 0.10950 -0.07582 D8 -0.01675 -0.00264 -0.01250 -0.00107 -0.01699 D9 0.00052 -0.00082 -0.00371 -0.00089 0.03885 D10 -0.00915 -0.00358 0.02202 0.21587 0.11457 D11 -0.00135 0.00024 0.00578 -0.00761 0.00302 D12 -0.00362 -0.00025 -0.00660 0.01341 -0.04728 D13 -0.00010 0.00058 0.00040 -0.00119 0.01137 B11 B12 B13 B14 B15 B11 0.39170 B12 -0.00221 0.51916 B13 0.00125 0.00633 0.38650 B14 -0.00029 0.00170 0.00185 0.38796 B15 -0.00080 0.00882 0.00061 0.00636 0.37334 A1 0.00227 0.02442 -0.00092 -0.00290 0.00281 A2 -0.00314 0.00452 0.00123 -0.00491 0.00177 A3 -0.01476 -0.09618 0.00727 0.00425 -0.00096 A4 -0.00030 0.00296 -0.00107 0.00033 -0.00138 A5 -0.00236 0.00358 -0.00012 0.00041 0.00053 A6 0.00019 0.00016 -0.00029 -0.00055 0.00155 A7 0.01822 -0.00859 0.02484 0.00923 -0.00334 A8 0.01889 -0.16135 -0.02748 0.01316 0.01188 A9 0.01430 -0.07611 -0.00594 0.04002 -0.01243 A10 -0.01053 0.01053 -0.00258 0.00011 0.00124 A11 -0.03122 0.02565 -0.01538 0.02255 -0.02416 A12 0.00370 -0.04180 0.00192 0.00085 -0.00426 A13 0.00153 0.04341 -0.00218 0.00051 -0.00970 A14 -0.00071 0.04500 0.00547 -0.01686 -0.00057 D1 -0.01269 0.03363 0.00271 0.00581 -0.00136 D2 0.00402 0.04045 -0.00235 0.00275 0.00234 D3 -0.00002 -0.00771 -0.00135 0.00031 -0.00016 D4 0.00121 0.00385 -0.00073 0.00084 -0.00154 D5 0.00197 -0.00270 -0.00037 0.00056 0.00020 D6 -0.07017 0.02695 -0.01123 0.00487 0.01251 D7 0.11158 -0.06436 0.00439 0.00628 -0.00037 D8 0.00470 0.09288 -0.01505 -0.00397 0.01937 D9 -0.00169 -0.00278 0.00340 0.00136 0.00048 D10 0.02271 0.03468 -0.00015 0.01568 0.01321 D11 0.00017 -0.00807 -0.00588 -0.00024 0.00040 D12 0.00218 -0.01815 0.00064 0.00562 0.01765 D13 0.00028 0.01880 -0.00268 -0.01186 -0.00632 A1 A2 A3 A4 A5 A1 0.26241 A2 0.11404 0.28700 A3 -0.08505 -0.01238 0.84764 A4 -0.00139 -0.00129 -0.03155 0.26903 A5 -0.00604 -0.00637 0.02754 0.09644 0.26806 A6 0.00459 0.02338 0.13808 -0.02080 0.00760 A7 -0.00010 0.01417 0.02372 0.00112 -0.00442 A8 -0.12558 -0.06333 0.80047 -0.00340 0.00142 A9 -0.08858 -0.06473 0.50715 -0.01195 -0.01541 A10 -0.00269 -0.00441 0.00531 -0.00728 -0.00051 A11 -0.02683 0.01425 0.17212 -0.01223 -0.00758 A12 -0.00120 0.00136 0.00976 -0.00101 0.00050 A13 -0.00081 -0.00219 -0.01659 0.00026 -0.00073 A14 -0.00027 0.00184 0.00778 -0.00166 -0.00138 D1 -0.02617 -0.06352 -0.09201 -0.00071 0.00648 D2 0.04276 -0.03392 -0.15905 0.00030 0.00009 D3 0.00328 0.00218 -0.01108 -0.01059 -0.04786 D4 -0.00515 -0.00214 0.00114 0.04731 0.01657 D5 0.00424 -0.01053 -0.02721 -0.00494 0.00392 D6 -0.00163 -0.01536 -0.07254 0.00450 -0.00057 D7 -0.03691 -0.05322 0.28499 -0.02553 0.01846 D8 0.03565 -0.05849 -0.36960 0.01340 0.00820 D9 -0.00050 -0.00229 0.00238 -0.00225 -0.00098 D10 -0.02819 -0.05690 0.02556 -0.00522 -0.00258 D11 0.00075 0.00041 -0.00216 0.00130 0.00039 D12 -0.00979 0.00317 0.03927 0.00007 0.00020 D13 0.01404 -0.00732 -0.10639 0.00204 0.00092 A6 A7 A8 A9 A10 A6 0.29795 A7 -0.00607 13.05986 A8 -0.00229 -13.13619 16.51245 A9 -0.01372 0.01948 2.66956 3.27391 A10 -0.00139 -0.05367 0.08339 0.07717 0.19752 A11 -0.00366 0.20856 0.31207 0.80572 0.00738 A12 0.00060 -0.00794 0.02218 0.00637 -0.00608 A13 0.00085 -0.00648 -0.04969 -0.09848 -0.00145 A14 -0.00078 0.01310 -0.06470 -0.03603 -0.00223 D1 0.00022 0.03500 -0.16417 0.04499 0.00140 D2 0.00149 -0.00592 -0.15552 -0.01968 -0.00071 D3 -0.00850 -0.01791 0.05276 -0.01622 -0.00861 D4 -0.00458 0.01952 -0.04668 0.03724 -0.00544 D5 -0.02682 -0.00169 0.01140 0.00774 0.00021 D6 0.00064 -0.97407 1.14186 -0.00840 0.10740 D7 -0.00589 0.87662 0.28773 1.22255 -0.07618 D8 0.00486 0.10066 -0.37368 -0.26749 0.04697 D9 0.00053 -0.12017 0.17745 0.01272 -0.00214 D10 -0.00498 -0.02754 1.26284 1.35773 0.00689 D11 -0.00026 -0.04305 0.03303 -0.01379 -0.02655 D12 0.00176 -0.07086 0.12527 -0.10768 -0.00289 D13 -0.00010 0.04023 -0.09672 -0.03131 0.00607 A11 A12 A13 A14 D1 A11 0.84396 A12 0.14869 0.29846 A13 -0.01561 0.00530 0.26277 A14 -0.01127 -0.02188 0.08967 0.26372 D1 0.02043 0.00080 -0.00723 0.00187 0.19974 D2 -0.07731 -0.00367 0.00269 -0.00326 0.10891 D3 -0.00340 -0.00105 0.00155 0.00255 0.00375 D4 0.00822 -0.00009 -0.00249 -0.00164 0.00251 D5 -0.00047 0.00046 0.00004 -0.00092 0.01538 D6 0.01203 -0.01560 0.01985 -0.01203 -0.00205 D7 0.01977 0.01686 -0.03780 -0.03475 -0.01441 D8 -0.34306 -0.03555 0.03378 -0.04951 0.05226 D9 0.00021 0.01763 0.00063 -0.00027 -0.00013 D10 0.17922 -0.02761 -0.02006 -0.06035 0.03967 D11 0.02693 0.02685 -0.00393 0.00423 -0.00031 D12 -0.08275 0.00643 -0.01921 -0.05390 -0.02280 D13 -0.06249 0.00533 0.05420 0.01478 0.01258 D2 D3 D4 D5 D6 D2 0.23421 D3 -0.00156 0.15254 D4 -0.00292 -0.03219 0.13711 D5 0.03570 -0.02017 -0.01556 0.09873 D6 0.02137 0.00517 -0.00733 0.00331 2.75553 D7 0.10565 -0.10284 -0.04541 -0.00174 -2.60570 D8 0.21912 -0.00355 0.00135 -0.00520 0.62151 D9 0.00117 -0.00059 -0.00379 -0.00172 0.38671 D10 0.06164 -0.00551 0.01398 0.00142 0.16920 D11 0.00141 0.00008 -0.00020 -0.00166 0.01605 D12 -0.01151 0.00052 -0.00178 0.00194 -0.00230 D13 0.03201 0.00040 -0.00079 -0.00271 0.02114 D7 D8 D9 D10 D11 D7 3.64692 D8 -0.24363 1.10501 D9 -0.35454 -0.12031 0.27501 D10 0.60826 0.38571 0.03581 1.15059 D11 -0.01624 0.00549 0.00418 -0.06108 0.09910 D12 0.03479 0.02776 -0.00652 -0.00074 -0.01618 D13 0.01621 0.18421 0.00654 0.16480 -0.01767 D12 D13 D12 0.17884 D13 -0.07538 0.20527 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.23449 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 79 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05012 0.00001 -0.00003 0.00005 0.00002 2.05014 B2 2.04870 -0.00005 0.00004 -0.00021 -0.00016 2.04853 B3 2.84990 -0.00002 0.00001 -0.00007 -0.00005 2.84985 B4 2.48685 -0.00001 -0.00001 0.00000 -0.00002 2.48683 B5 2.02814 -0.00004 0.00005 -0.00017 -0.00012 2.02801 B6 2.02891 0.00000 -0.00005 0.00005 0.00000 2.02891 B7 2.03406 0.00000 -0.00002 0.00001 -0.00001 2.03405 B8 7.15019 -0.00002 -0.00011 0.00012 0.00002 7.15021 B9 6.12369 0.00002 0.00000 0.00001 0.00001 6.12370 B10 2.48693 0.00005 0.00002 0.00013 0.00015 2.48708 B11 2.02819 -0.00004 0.00007 -0.00020 -0.00013 2.02806 B12 2.84977 0.00001 -0.00001 0.00004 0.00003 2.84980 B13 2.03407 0.00000 -0.00001 0.00003 0.00001 2.03408 B14 2.05025 -0.00001 0.00002 -0.00005 -0.00003 2.05022 B15 2.04867 -0.00004 0.00005 -0.00016 -0.00011 2.04856 A1 1.88116 0.00001 0.00001 0.00003 0.00003 1.88119 A2 1.92646 -0.00003 -0.00002 -0.00017 -0.00019 1.92627 A3 2.16575 -0.00002 0.00000 -0.00006 -0.00006 2.16569 A4 2.12517 0.00001 0.00001 0.00007 0.00007 2.12524 A5 2.12817 0.00002 0.00000 0.00007 0.00007 2.12824 A6 2.02510 0.00001 0.00000 0.00008 0.00009 2.02518 A7 1.67321 -0.00004 -0.00001 0.00000 -0.00001 1.67320 A8 1.40943 0.00002 0.00001 0.00000 0.00001 1.40944 A9 1.40918 -0.00003 0.00000 -0.00005 -0.00006 1.40913 A10 1.34992 0.00000 0.00000 0.00007 0.00006 1.34998 A11 2.16588 -0.00003 0.00000 -0.00008 -0.00008 2.16580 A12 2.09062 -0.00001 -0.00001 0.00001 0.00000 2.09062 A13 1.92194 0.00002 0.00001 0.00014 0.00015 1.92209 A14 1.92638 -0.00001 0.00000 -0.00002 -0.00002 1.92635 D1 2.09935 -0.00006 -0.00007 -0.00039 -0.00046 2.09889 D2 0.51180 0.00004 0.00002 0.00026 0.00028 0.51209 D3 -0.04597 0.00001 0.00000 0.00011 0.00011 -0.04586 D4 3.08871 -0.00001 0.00000 -0.00006 -0.00007 3.08864 D5 3.08044 0.00001 0.00000 0.00005 0.00005 3.08049 D6 1.12646 0.00002 0.00000 0.00008 0.00008 1.12653 D7 1.15443 0.00002 0.00000 0.00007 0.00007 1.15450 D8 -0.92631 0.00002 0.00000 -0.00004 -0.00003 -0.92634 D9 1.26726 0.00000 -0.00001 -0.00004 -0.00005 1.26721 D10 1.15452 0.00002 0.00000 0.00008 0.00008 1.15460 D11 -1.92381 0.00001 0.00000 0.00014 0.00014 -1.92367 D12 -3.69672 0.00007 0.00006 0.00034 0.00039 -3.69632 D13 0.51152 -0.00002 -0.00002 -0.00010 -0.00012 0.51140 Item Value Threshold Pt 72 Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in energy=-7.242104D-08 Optimization completed. -- Optimized point # 72 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0849 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0 ! ! B3 1.5081 -DE/DX = -0.0001 ! ! B4 1.316 -DE/DX = -0.0011 ! ! B5 1.0732 -DE/DX = -0.0002 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0764 -DE/DX = 0.0 ! ! B8 3.7837 -DE/DX = 0.0004 ! ! B9 3.2405 -DE/DX = 0.0048 ! ! B10 1.3161 -DE/DX = -0.0011 ! ! B11 1.0732 -DE/DX = -0.0002 ! ! B12 1.5081 -DE/DX = -0.0001 ! ! B13 1.0764 -DE/DX = 0.0 ! ! B14 1.0849 -DE/DX = -0.0001 ! ! B15 1.0841 -DE/DX = 0.0 ! ! A1 107.7844 -DE/DX = -0.0004 ! ! A2 110.3673 -DE/DX = -0.0005 ! ! A3 124.085 -DE/DX = -0.0056 ! ! A4 121.7673 -DE/DX = 0.0004 ! ! A5 121.939 -DE/DX = -0.0004 ! ! A6 116.0345 -DE/DX = -0.0002 ! ! A7 95.8672 -DE/DX = -0.0009 ! ! A8 80.7551 -DE/DX = -0.0011 ! ! A9 80.7371 -DE/DX = -0.0008 ! ! A10 77.348 -DE/DX = 0.0008 ! ! A11 124.0911 -DE/DX = -0.0053 ! ! A12 119.7836 -DE/DX = 0.0002 ! ! A13 110.1276 -DE/DX = 0.0003 ! ! A14 110.3719 -DE/DX = -0.0002 ! ! D1 120.2574 -DE/DX = 0.0001 ! ! D2 29.3403 -DE/DX = -0.0007 ! ! D3 -2.6278 -DE/DX = -0.0006 ! ! D4 176.9663 -DE/DX = 0.0007 ! ! D5 176.499 -DE/DX = 0.0 ! ! D6 64.5456 -DE/DX = -0.0011 ! ! D7 66.148 -DE/DX = 0.0 ! ! D8 -53.0753 -DE/DX = 0.0075 ! ! D9 72.606 -DE/DX = 0.0001 ! ! D10 66.1535 -DE/DX = -0.0009 ! ! D11 -110.2181 -DE/DX = 0.0 ! ! D12 -211.7838 -DE/DX = -0.0003 ! ! D13 29.301 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.62150 NET REACTION COORDINATE UP TO THIS POINT = 7.19311 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085677( 1) 3 3 H 1 1.081925( 2) 2 107.772( 16) 4 4 C 1 1.507840( 3) 3 110.352( 17) 2 120.248( 30) 0 5 5 C 4 1.316251( 4) 1 124.107( 18) 3 28.993( 31) 0 6 6 H 5 1.071304( 5) 4 121.781( 19) 1 -2.540( 32) 0 7 7 H 5 1.074379( 6) 4 121.953( 20) 1 177.007( 33) 0 8 8 H 4 1.076649( 7) 1 116.034( 21) 5 176.568( 34) 0 9 9 H 5 3.803350( 8) 4 95.528( 22) 1 64.521( 35) 0 10 10 C 5 3.257121( 9) 4 80.499( 23) 1 66.159( 36) 0 11 11 C 10 1.316250( 10) 5 80.488( 24) 4 -52.987( 37) 0 12 12 H 10 1.070767( 11) 5 77.456( 25) 4 72.772( 38) 0 13 13 C 11 1.508215( 12) 10 124.107( 26) 5 66.166( 39) 0 14 14 H 11 1.076633( 13) 10 119.786( 27) 5 -110.267( 40) 0 15 15 H 13 1.084260( 14) 11 110.115( 28) 10 -212.171( 41) 0 16 16 H 13 1.082218( 15) 11 110.369( 29) 10 28.938( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085677 3 1 0 1.030291 0.000000 -0.330244 4 6 0 -0.716748 1.221245 -0.518087 5 6 0 -0.406765 1.839330 -1.638086 6 1 0 0.419258 1.527326 -2.244742 7 1 0 -0.971031 2.679406 -1.998871 8 1 0 -1.563826 1.552056 0.058277 9 1 0 -1.304352 -1.067168 -3.921083 10 6 0 -1.453943 -0.992884 -2.859076 11 6 0 -0.565939 -1.442393 -1.997738 12 1 0 -2.363535 -0.526732 -2.539876 13 6 0 -0.695255 -1.306661 -0.501220 14 1 0 0.345461 -1.891149 -2.354258 15 1 0 -0.235400 -2.156090 -0.008652 16 1 0 -1.738361 -1.282583 -0.213909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085677 0.000000 3 H 1.081925 1.751094 0.000000 4 C 1.507840 2.139445 2.139829 0.000000 5 C 2.496381 3.311717 2.675577 1.316251 0.000000 6 H 2.747248 3.687844 2.524161 2.089386 1.071304 7 H 3.481035 4.199590 3.737489 2.093709 1.074379 8 H 2.204047 2.431045 3.047830 1.076649 2.073394 9 H 4.267913 5.282786 4.414016 4.142765 3.803350 10 C 3.357691 4.319820 3.681336 3.305459 3.257121 11 C 2.528189 3.450830 2.721945 3.050750 3.305206 12 H 3.509232 4.359859 4.083868 3.139261 3.200066 13 C 1.562679 2.170019 2.171199 2.528054 3.357521 14 H 3.039460 3.940677 2.853431 3.766538 3.872366 15 H 2.168919 2.429339 2.520738 3.449291 4.318309 16 H 2.170869 2.521079 3.053520 2.721281 3.680729 6 7 8 9 10 6 H 0.000000 7 H 1.822264 0.000000 8 H 3.039265 2.419542 0.000000 9 H 3.537280 4.224076 4.771056 0.000000 10 C 3.199648 3.802482 3.872951 1.075060 0.000000 11 C 3.138607 4.141658 3.766922 2.094112 1.316250 12 H 3.471338 3.537100 3.422177 1.822545 1.070767 13 C 3.509058 4.267053 3.039690 3.481928 2.496708 14 H 3.421024 4.769635 4.617506 2.419870 2.073542 15 H 4.358466 5.280544 3.939484 4.199468 3.311014 16 H 4.083526 4.412736 2.853021 3.738704 2.676140 11 12 13 14 15 11 C 0.000000 12 H 2.088947 0.000000 13 C 1.508215 2.747283 0.000000 14 H 1.076633 3.038872 2.204193 0.000000 15 H 2.138944 3.686578 1.084260 2.430939 0.000000 16 H 2.140597 2.524336 1.082218 3.048566 1.750438 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7724 H2-C1-C4=110.0961 H3-C1-C4=110.3518 C1-C4-C5=124.1074 C4-C5-H6=121.7809 C4-C5-H7=121.9531 H6-C5-H7=116.2646 C1-C4-H8=116.0345 C5-C4-H8=119.77 C4-C5-H9= 95.528 H6-C5-H9= 67.6347 H7-C5-H9=105.7844 C4-C5-C10= 80.4992 H6-C5-C10= 77.4301 H7-C5-C10=112.6546 H9-C5-C10= 15.1172 C5-C10-C11= 80.4879 C5-C10-H12= 77.4559 C11-C10-H12=121.7823 C10-C11-C13=124.1066 C10-C11-H14=119.7856 C13-C11-H14=116.019 C11-C13-H15=110.1146 C11-C13-H16=110.3692 H15-C13-H16=107.7951 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746629 1.173031 0.231996 2 1 0 1.212491 2.098583 -0.092072 3 1 0 0.779659 1.147566 1.313117 4 6 0 1.486237 -0.008361 -0.343219 5 6 0 1.606580 -1.170347 0.263264 6 1 0 1.209550 -1.338755 1.243926 7 1 0 2.101377 -2.004464 -0.199030 8 1 0 1.883383 0.120341 -1.335632 9 1 0 -2.103905 -2.003200 0.198995 10 6 0 -1.607665 -1.169166 -0.263485 11 6 0 -1.486261 -0.007456 0.343315 12 1 0 -1.211397 -1.337471 -1.243886 13 6 0 -0.745619 1.173787 -0.231859 14 1 0 -1.882803 0.121483 1.335922 15 1 0 -1.209874 2.098600 0.091881 16 1 0 -0.777883 1.148393 -1.313297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8032298 3.0148978 2.0994882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2913767083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687860092 A.U. after 9 cycles Convg = 0.7016D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893662 0.000064966 -0.000026549 2 1 0.000195980 0.000029396 -0.000565045 3 1 0.001370627 -0.000206725 -0.000729004 4 6 0.000184952 0.001048996 0.000439064 5 6 -0.000766331 0.003712806 0.002783215 6 1 0.001212096 -0.000061974 -0.000636437 7 1 0.000264117 -0.000082800 0.000561920 8 1 0.000150199 -0.000144628 -0.000000995 9 1 -0.000050018 -0.000370364 0.000923051 10 6 0.001416190 -0.004444014 -0.002547630 11 6 -0.000243891 -0.000958034 -0.000313516 12 1 -0.001654235 0.000446516 0.000366133 13 6 0.000235312 0.001028123 -0.000919937 14 1 -0.000109129 0.000029646 0.000157989 15 1 -0.000029358 -0.000402928 0.000209100 16 1 -0.001282847 0.000311018 0.000298642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004444014 RMS 0.001179620 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000565( 1) 3 H 1 0.001528( 2) 2 -0.000402( 16) 4 C 1 -0.000043( 3) 3 -0.000106( 17) 2 -0.000057( 30) 0 5 C 4 -0.001360( 4) 1 -0.004656( 18) 3 -0.001011( 31) 0 6 H 5 0.001313( 5) 4 0.000253( 19) 1 -0.000640( 32) 0 7 H 5 -0.000392( 6) 4 -0.000592( 20) 1 0.000675( 33) 0 8 H 4 -0.000163( 7) 1 -0.000264( 21) 5 0.000009( 34) 0 9 H 5 -0.000259( 8) 4 -0.006832( 22) 1 -0.001035( 35) 0 10 C 5 0.005036( 9) 4 0.005262( 23) 1 -0.000449( 36) 0 11 C 10 -0.001339( 10) 5 -0.000477( 24) 4 0.005993( 37) 0 12 H 10 0.001709( 11) 5 0.000782( 25) 4 0.000045( 38) 0 13 C 11 -0.000232( 12) 10 -0.004378( 26) 5 -0.001345( 39) 0 14 H 11 -0.000157( 13) 10 0.000229( 27) 5 -0.000036( 40) 0 15 H 13 0.000398( 14) 11 0.000080( 28) 10 -0.000416( 41) 0 16 H 13 0.001323( 15) 11 -0.000057( 29) 10 -0.000547( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006832007 RMS 0.002163939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 73 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38121 B2 0.00620 0.36351 B3 0.00741 0.01026 0.50661 B4 0.00379 -0.00799 0.06008 0.74124 B5 0.00019 -0.00507 -0.00084 0.00497 0.39479 B6 0.00046 0.00010 0.00070 0.01395 0.00557 B7 0.00095 -0.00045 0.00781 0.00703 0.00105 B8 -0.00169 0.00086 0.00210 0.00515 0.00203 B9 0.00510 0.00432 -0.03125 -0.00631 -0.01372 B10 -0.00169 0.00558 -0.01587 0.00170 0.00255 B11 -0.00240 -0.00549 -0.00457 -0.00294 -0.00606 B12 -0.00440 0.00424 -0.03887 -0.02079 -0.00020 B13 -0.00006 0.00068 0.00173 0.00344 0.00121 B14 0.00659 0.00146 -0.00701 0.00016 0.00027 B15 -0.00649 -0.00488 0.00676 -0.00188 -0.00169 A1 0.00479 0.02539 -0.02237 -0.02920 0.00222 A2 -0.01005 0.01245 0.01609 0.00166 0.00337 A3 0.02431 -0.02506 0.07619 0.18518 -0.02260 A4 -0.00126 -0.00056 -0.00144 0.01415 0.00082 A5 0.00134 -0.00267 0.01046 0.01111 -0.02326 A6 -0.00102 0.00391 0.04175 -0.04111 -0.00610 A7 0.00563 0.02668 0.00231 0.00542 0.01633 A8 0.02879 -0.01997 -0.06235 0.18618 -0.00043 A9 0.00876 -0.01709 -0.12503 0.00001 -0.03562 A10 0.00177 0.00592 0.00744 0.00063 0.00340 A11 0.00407 -0.03039 -0.07747 0.00638 -0.02509 A12 0.00143 -0.00152 -0.00080 0.00122 0.00077 A13 0.00261 0.00308 0.01620 -0.00133 0.00410 A14 -0.00248 -0.00096 0.00316 0.00623 -0.00386 D1 0.00208 -0.01029 0.00902 -0.05515 -0.01103 D2 -0.01036 0.01120 -0.00018 -0.05246 -0.00162 D3 -0.00092 0.00138 -0.01026 0.00461 0.01095 D4 -0.00018 -0.00140 0.00498 -0.00088 -0.00497 D5 -0.00059 -0.00025 -0.00348 0.01229 0.00215 D6 -0.00141 -0.00156 0.00028 0.01756 -0.00828 D7 0.00968 0.03498 0.03495 0.00918 0.01150 D8 -0.00679 0.03972 0.06595 -0.13907 0.02007 D9 -0.00216 0.00071 -0.00342 0.00849 0.00102 D10 0.00742 0.00505 -0.03272 -0.08880 -0.00696 D11 0.00137 0.00117 0.00249 -0.00335 0.00126 D12 0.00651 0.01132 0.02780 0.01956 0.00789 D13 -0.00205 -0.00265 0.00637 -0.03231 -0.00240 B6 B7 B8 B9 B10 B6 0.39439 B7 0.00152 0.38820 B8 0.00075 -0.00206 0.17012 B9 -0.00467 -0.00021 -0.10605 0.26739 B10 0.01093 0.00471 0.00275 0.03127 0.68456 B11 0.00192 0.00058 0.00647 0.00459 0.00326 B12 -0.00069 0.00061 0.00053 -0.03201 0.06393 B13 0.00018 -0.00098 -0.00320 0.00294 0.00931 B14 0.00057 0.00030 -0.00045 0.00616 0.00355 B15 0.00004 0.00014 0.00392 -0.00238 0.00719 A1 -0.00192 0.00171 -0.00297 -0.01006 0.00538 A2 -0.00017 0.00856 -0.00036 -0.00950 -0.01385 A3 0.01900 -0.01867 0.01056 0.08704 -0.06552 A4 -0.02131 0.00393 -0.00415 0.00199 -0.01793 A5 0.00077 -0.00310 -0.00387 0.00745 -0.01876 A6 0.00005 0.00077 -0.00029 -0.00462 -0.00366 A7 0.00074 0.01345 1.24047 -0.70471 0.01734 A8 -0.01163 -0.01603 -1.21677 1.22643 0.01969 A9 0.00460 -0.00620 0.04826 0.52694 0.20225 A10 -0.00034 0.00095 0.00003 0.03601 -0.01967 A11 0.01585 0.00524 0.02183 0.08691 0.15344 A12 -0.00024 0.00046 -0.00164 0.00631 0.03798 A13 -0.00174 0.00046 -0.00418 -0.00559 -0.00894 A14 0.00228 -0.00008 0.00054 -0.01183 -0.00481 D1 0.00212 -0.00021 0.00488 0.00090 0.03473 D2 -0.00230 -0.00246 -0.00239 0.01256 0.00672 D3 0.00847 0.00021 0.00311 -0.03570 0.00571 D4 -0.00802 -0.00089 -0.00084 0.02180 0.00728 D5 -0.00054 0.00589 -0.00032 0.00135 -0.00156 D6 -0.00397 -0.00587 -0.13701 0.14382 0.06003 D7 -0.01055 -0.00009 0.13548 0.10950 -0.07582 D8 -0.01675 -0.00264 -0.01250 -0.00107 -0.01699 D9 0.00052 -0.00082 -0.00371 -0.00089 0.03885 D10 -0.00915 -0.00358 0.02202 0.21587 0.11457 D11 -0.00135 0.00024 0.00578 -0.00761 0.00302 D12 -0.00362 -0.00025 -0.00660 0.01341 -0.04728 D13 -0.00010 0.00058 0.00040 -0.00119 0.01137 B11 B12 B13 B14 B15 B11 0.39170 B12 -0.00221 0.51916 B13 0.00125 0.00633 0.38650 B14 -0.00029 0.00170 0.00185 0.38796 B15 -0.00080 0.00882 0.00061 0.00636 0.37334 A1 0.00227 0.02442 -0.00092 -0.00290 0.00281 A2 -0.00314 0.00452 0.00123 -0.00491 0.00177 A3 -0.01476 -0.09618 0.00727 0.00425 -0.00096 A4 -0.00030 0.00296 -0.00107 0.00033 -0.00138 A5 -0.00236 0.00358 -0.00012 0.00041 0.00053 A6 0.00019 0.00016 -0.00029 -0.00055 0.00155 A7 0.01822 -0.00859 0.02484 0.00923 -0.00334 A8 0.01889 -0.16135 -0.02748 0.01316 0.01188 A9 0.01430 -0.07611 -0.00594 0.04002 -0.01243 A10 -0.01053 0.01053 -0.00258 0.00011 0.00124 A11 -0.03122 0.02565 -0.01538 0.02255 -0.02416 A12 0.00370 -0.04180 0.00192 0.00085 -0.00426 A13 0.00153 0.04341 -0.00218 0.00051 -0.00970 A14 -0.00071 0.04500 0.00547 -0.01686 -0.00057 D1 -0.01269 0.03363 0.00271 0.00581 -0.00136 D2 0.00402 0.04045 -0.00235 0.00275 0.00234 D3 -0.00002 -0.00771 -0.00135 0.00031 -0.00016 D4 0.00121 0.00385 -0.00073 0.00084 -0.00154 D5 0.00197 -0.00270 -0.00037 0.00056 0.00020 D6 -0.07017 0.02695 -0.01123 0.00487 0.01251 D7 0.11158 -0.06436 0.00439 0.00628 -0.00037 D8 0.00470 0.09288 -0.01505 -0.00397 0.01937 D9 -0.00169 -0.00278 0.00340 0.00136 0.00048 D10 0.02271 0.03468 -0.00015 0.01568 0.01321 D11 0.00017 -0.00807 -0.00588 -0.00024 0.00040 D12 0.00218 -0.01815 0.00064 0.00562 0.01765 D13 0.00028 0.01880 -0.00268 -0.01186 -0.00632 A1 A2 A3 A4 A5 A1 0.26241 A2 0.11404 0.28700 A3 -0.08505 -0.01238 0.84764 A4 -0.00139 -0.00129 -0.03155 0.26903 A5 -0.00604 -0.00637 0.02754 0.09644 0.26806 A6 0.00459 0.02338 0.13808 -0.02080 0.00760 A7 -0.00010 0.01417 0.02372 0.00112 -0.00442 A8 -0.12558 -0.06333 0.80047 -0.00340 0.00142 A9 -0.08858 -0.06473 0.50715 -0.01195 -0.01541 A10 -0.00269 -0.00441 0.00531 -0.00728 -0.00051 A11 -0.02683 0.01425 0.17212 -0.01223 -0.00758 A12 -0.00120 0.00136 0.00976 -0.00101 0.00050 A13 -0.00081 -0.00219 -0.01659 0.00026 -0.00073 A14 -0.00027 0.00184 0.00778 -0.00166 -0.00138 D1 -0.02617 -0.06352 -0.09201 -0.00071 0.00648 D2 0.04276 -0.03392 -0.15905 0.00030 0.00009 D3 0.00328 0.00218 -0.01108 -0.01059 -0.04786 D4 -0.00515 -0.00214 0.00114 0.04731 0.01657 D5 0.00424 -0.01053 -0.02721 -0.00494 0.00392 D6 -0.00163 -0.01536 -0.07254 0.00450 -0.00057 D7 -0.03691 -0.05322 0.28499 -0.02553 0.01846 D8 0.03565 -0.05849 -0.36960 0.01340 0.00820 D9 -0.00050 -0.00229 0.00238 -0.00225 -0.00098 D10 -0.02819 -0.05690 0.02556 -0.00522 -0.00258 D11 0.00075 0.00041 -0.00216 0.00130 0.00039 D12 -0.00979 0.00317 0.03927 0.00007 0.00020 D13 0.01404 -0.00732 -0.10639 0.00204 0.00092 A6 A7 A8 A9 A10 A6 0.29795 A7 -0.00607 13.05986 A8 -0.00229 -13.13619 16.51245 A9 -0.01372 0.01948 2.66956 3.27391 A10 -0.00139 -0.05367 0.08339 0.07717 0.19752 A11 -0.00366 0.20856 0.31207 0.80572 0.00738 A12 0.00060 -0.00794 0.02218 0.00637 -0.00608 A13 0.00085 -0.00648 -0.04969 -0.09848 -0.00145 A14 -0.00078 0.01310 -0.06470 -0.03603 -0.00223 D1 0.00022 0.03500 -0.16417 0.04499 0.00140 D2 0.00149 -0.00592 -0.15552 -0.01968 -0.00071 D3 -0.00850 -0.01791 0.05276 -0.01622 -0.00861 D4 -0.00458 0.01952 -0.04668 0.03724 -0.00544 D5 -0.02682 -0.00169 0.01140 0.00774 0.00021 D6 0.00064 -0.97407 1.14186 -0.00840 0.10740 D7 -0.00589 0.87662 0.28773 1.22255 -0.07618 D8 0.00486 0.10066 -0.37368 -0.26749 0.04697 D9 0.00053 -0.12017 0.17745 0.01272 -0.00214 D10 -0.00498 -0.02754 1.26284 1.35773 0.00689 D11 -0.00026 -0.04305 0.03303 -0.01379 -0.02655 D12 0.00176 -0.07086 0.12527 -0.10768 -0.00289 D13 -0.00010 0.04023 -0.09672 -0.03131 0.00607 A11 A12 A13 A14 D1 A11 0.84396 A12 0.14869 0.29846 A13 -0.01561 0.00530 0.26277 A14 -0.01127 -0.02188 0.08967 0.26372 D1 0.02043 0.00080 -0.00723 0.00187 0.19974 D2 -0.07731 -0.00367 0.00269 -0.00326 0.10891 D3 -0.00340 -0.00105 0.00155 0.00255 0.00375 D4 0.00822 -0.00009 -0.00249 -0.00164 0.00251 D5 -0.00047 0.00046 0.00004 -0.00092 0.01538 D6 0.01203 -0.01560 0.01985 -0.01203 -0.00205 D7 0.01977 0.01686 -0.03780 -0.03475 -0.01441 D8 -0.34306 -0.03555 0.03378 -0.04951 0.05226 D9 0.00021 0.01763 0.00063 -0.00027 -0.00013 D10 0.17922 -0.02761 -0.02006 -0.06035 0.03967 D11 0.02693 0.02685 -0.00393 0.00423 -0.00031 D12 -0.08275 0.00643 -0.01921 -0.05390 -0.02280 D13 -0.06249 0.00533 0.05420 0.01478 0.01258 D2 D3 D4 D5 D6 D2 0.23421 D3 -0.00156 0.15254 D4 -0.00292 -0.03219 0.13711 D5 0.03570 -0.02017 -0.01556 0.09873 D6 0.02137 0.00517 -0.00733 0.00331 2.75553 D7 0.10565 -0.10284 -0.04541 -0.00174 -2.60570 D8 0.21912 -0.00355 0.00135 -0.00520 0.62151 D9 0.00117 -0.00059 -0.00379 -0.00172 0.38671 D10 0.06164 -0.00551 0.01398 0.00142 0.16920 D11 0.00141 0.00008 -0.00020 -0.00166 0.01605 D12 -0.01151 0.00052 -0.00178 0.00194 -0.00230 D13 0.03201 0.00040 -0.00079 -0.00271 0.02114 D7 D8 D9 D10 D11 D7 3.64692 D8 -0.24363 1.10501 D9 -0.35454 -0.12031 0.27501 D10 0.60826 0.38571 0.03581 1.15059 D11 -0.01624 0.00549 0.00418 -0.06108 0.09910 D12 0.03479 0.02776 -0.00652 -0.00074 -0.01618 D13 0.01621 0.18421 0.00654 0.16480 -0.01767 D12 D13 D12 0.17884 D13 -0.07538 0.20527 ANGLE THETA= 96.20087 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 78 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05163 -0.00054 0.00000 -0.00124 -0.00124 2.05039 B2 2.04454 0.00158 0.00000 0.00420 0.00420 2.04874 B3 2.84940 0.00006 0.00000 0.00016 0.00016 2.84956 B4 2.48735 -0.00020 0.00000 -0.00040 -0.00040 2.48695 B5 2.02447 0.00156 0.00000 0.00375 0.00375 2.02822 B6 2.03028 -0.00056 0.00000 -0.00137 -0.00137 2.02892 B7 2.03457 -0.00020 0.00000 -0.00044 -0.00044 2.03413 B8 7.18729 -0.00053 0.00000 -0.00180 -0.00180 7.18549 B9 6.15507 0.00038 0.00000 0.00015 0.00015 6.15521 B10 2.48735 -0.00007 0.00000 -0.00054 -0.00054 2.48681 B11 2.02346 0.00200 0.00000 0.00479 0.00479 2.02824 B12 2.85011 -0.00002 0.00000 -0.00017 -0.00017 2.84995 B13 2.03454 -0.00019 0.00000 -0.00046 -0.00046 2.03409 B14 2.04895 0.00051 0.00000 0.00116 0.00116 2.05011 B15 2.04510 0.00136 0.00000 0.00338 0.00338 2.04848 A1 1.88098 0.00000 0.00000 -0.00021 -0.00021 1.88077 A2 1.92600 0.00009 0.00000 0.00057 0.00057 1.92657 A3 2.16608 0.00001 0.00000 0.00042 0.00042 2.16650 A4 2.12548 -0.00005 0.00000 -0.00039 -0.00039 2.12509 A5 2.12848 -0.00006 0.00000 -0.00025 -0.00025 2.12824 A6 2.02518 -0.00010 0.00000 -0.00059 -0.00059 2.02460 A7 1.66728 -0.00082 0.00000 -0.00019 -0.00019 1.66709 A8 1.40498 0.00033 0.00000 0.00009 0.00009 1.40507 A9 1.40478 -0.00005 0.00000 0.00005 0.00005 1.40483 A10 1.35186 -0.00002 0.00000 -0.00022 -0.00022 1.35164 A11 2.16607 0.00014 0.00000 0.00049 0.00049 2.16656 A12 2.09065 -0.00002 0.00000 -0.00009 -0.00009 2.09056 A13 1.92186 -0.00004 0.00000 -0.00036 -0.00036 1.92150 A14 1.92631 0.00004 0.00000 0.00020 0.00020 1.92651 D1 2.09872 -0.00001 0.00000 0.00076 0.00076 2.09948 D2 0.50603 -0.00019 0.00000 -0.00087 -0.00087 0.50516 D3 -0.04434 -0.00007 0.00000 -0.00069 -0.00069 -0.04503 D4 3.08935 0.00003 0.00000 0.00005 0.00005 3.08940 D5 3.08170 -0.00004 0.00000 -0.00031 -0.00031 3.08139 D6 1.12610 -0.00009 0.00000 -0.00038 -0.00038 1.12571 D7 1.15469 -0.00017 0.00000 -0.00038 -0.00038 1.15431 D8 -0.92479 0.00013 0.00000 0.00028 0.00028 -0.92451 D9 1.27012 -0.00004 0.00000 0.00000 0.00000 1.27012 D10 1.15481 -0.00019 0.00000 -0.00033 -0.00033 1.15449 D11 -1.92453 -0.00004 0.00000 -0.00042 -0.00042 -1.92495 D12 -3.70308 -0.00009 0.00000 -0.00096 -0.00096 -3.70405 D13 0.50505 -0.00008 0.00000 -0.00011 -0.00011 0.50494 Item Value Threshold Pt 73 Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.004787 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in energy=-1.429214D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085019( 1) 3 3 H 1 1.084147( 2) 2 107.760( 16) 4 4 C 1 1.507923( 3) 3 110.385( 17) 2 120.291( 30) 0 5 5 C 4 1.316038( 4) 1 124.132( 18) 3 28.943( 31) 0 6 6 H 5 1.073290( 5) 4 121.759( 19) 1 -2.580( 32) 0 7 7 H 5 1.073656( 6) 4 121.939( 20) 1 177.009( 33) 0 8 8 H 4 1.076414( 7) 1 116.001( 21) 5 176.551( 34) 0 9 9 H 5 3.802399( 8) 4 95.517( 22) 1 64.499( 35) 0 10 10 C 5 3.257199( 9) 4 80.505( 23) 1 66.137( 36) 0 11 11 C 10 1.315962( 10) 5 80.491( 24) 4 -52.971( 37) 0 12 12 H 10 1.073300( 11) 5 77.443( 25) 4 72.773( 38) 0 13 13 C 11 1.508126( 12) 10 124.135( 26) 5 66.147( 39) 0 14 14 H 11 1.076392( 13) 10 119.780( 27) 5 -110.291( 40) 0 15 15 H 13 1.084873( 14) 11 110.094( 28) 10 -212.226( 41) 0 16 16 H 13 1.084008( 15) 11 110.381( 29) 10 28.931( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085019 3 1 0 1.032477 0.000000 -0.330706 4 6 0 -0.717687 1.220511 -0.518760 5 6 0 -0.408078 1.838995 -1.638392 6 1 0 0.420550 1.527567 -2.245302 7 1 0 -0.972978 2.677871 -1.998826 8 1 0 -1.565361 1.549843 0.057135 9 1 0 -1.299863 -1.068499 -3.920811 10 6 0 -1.450191 -0.994762 -2.860343 11 6 0 -0.562475 -1.442980 -1.998475 12 1 0 -2.362719 -0.528757 -2.540804 13 6 0 -0.692388 -1.307513 -0.502073 14 1 0 0.349442 -1.890678 -2.354274 15 1 0 -0.232185 -2.157553 -0.009533 16 1 0 -1.737272 -1.284503 -0.214395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085019 0.000000 3 H 1.084147 1.752223 0.000000 4 C 1.507923 2.139352 2.141981 0.000000 5 C 2.496550 3.311404 2.677152 1.316038 0.000000 6 H 2.748037 3.688002 2.524598 2.090649 1.073290 7 H 3.480371 4.198545 3.738377 2.092765 1.073656 8 H 2.203550 2.430826 3.049786 1.076414 2.073097 9 H 4.266626 5.281067 4.412523 4.141551 3.802399 10 C 3.357703 4.319547 3.681339 3.305602 3.257199 11 C 2.528333 3.450580 2.721675 3.050873 3.305278 12 H 3.509660 4.359888 4.085520 3.139225 3.200191 13 C 1.562392 2.169759 2.171201 2.528206 3.357465 14 H 3.039634 3.940242 2.852372 3.766612 3.872568 15 H 2.170031 2.430430 2.521420 3.450556 4.319319 16 H 2.171181 2.521218 3.055321 2.721633 3.681137 6 7 8 9 10 6 H 0.000000 7 H 1.823696 0.000000 8 H 3.040651 2.418748 0.000000 9 H 3.536483 4.223289 4.769723 0.000000 10 C 3.200015 3.802391 3.872978 1.073606 0.000000 11 C 3.138696 4.141247 3.766736 2.092691 1.315962 12 H 3.473094 3.536606 3.421351 1.823569 1.073300 13 C 3.509296 4.266414 3.039618 3.480506 2.496701 14 H 3.420721 4.769358 4.617201 2.418724 2.073030 15 H 4.359454 5.280851 3.940379 4.198104 3.311003 16 H 4.085158 4.412340 2.852507 3.738383 2.677201 11 12 13 14 15 11 C 0.000000 12 H 2.090647 0.000000 13 C 1.508126 2.748253 0.000000 14 H 1.076392 3.040632 2.203664 0.000000 15 H 2.139064 3.687749 1.084873 2.430499 0.000000 16 H 2.142009 2.524781 1.084008 3.049739 1.751991 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7604 H2-C1-C4=110.1222 H3-C1-C4=110.3846 C1-C4-C5=124.1316 C4-C5-H6=121.7586 C4-C5-H7=121.9391 H6-C5-H7=116.3011 C1-C4-H8=116.0009 C5-C4-H8=119.7785 C4-C5-H9= 95.5173 H6-C5-H9= 67.6522 H7-C5-H9=105.8149 C4-C5-C10= 80.5047 H6-C5-C10= 77.4338 H7-C5-C10=112.6732 H9-C5-C10= 15.1012 C5-C10-C11= 80.4909 C5-C10-H12= 77.4432 C11-C10-H12=121.7644 C10-C11-C13=124.1346 C10-C11-H14=119.7804 C13-C11-H14=115.9966 C11-C13-H15=110.0937 C11-C13-H16=110.381 H15-C13-H16=107.7603 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746369 1.173295 0.231523 2 1 0 1.211925 2.098507 -0.091751 3 1 0 0.777963 1.148113 1.314917 4 6 0 1.486390 -0.008222 -0.343125 5 6 0 1.606913 -1.170041 0.263182 6 1 0 1.209348 -1.338395 1.245805 7 1 0 2.101840 -2.003241 -0.198946 8 1 0 1.883337 0.120725 -1.335332 9 1 0 -2.102673 -2.002549 0.198843 10 6 0 -1.607470 -1.169535 -0.263207 11 6 0 -1.486290 -0.007907 0.343170 12 1 0 -1.210119 -1.338101 -1.245892 13 6 0 -0.745823 1.173556 -0.231545 14 1 0 -1.883054 0.121178 1.335407 15 1 0 -1.211567 2.098492 0.091760 16 1 0 -0.777542 1.148391 -1.314797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8030487 3.0146862 2.0994832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2761897187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.687874465 A.U. after 9 cycles Convg = 0.2898D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816131 -0.000068338 -0.001039545 2 1 0.000167669 0.000021972 -0.000145701 3 1 -0.000061532 0.000010277 -0.000217049 4 6 0.000323540 0.000702635 0.000603795 5 6 0.000697273 0.003013593 0.002035525 6 1 0.000029520 0.000401371 0.000167629 7 1 0.000038610 0.000319901 0.000301345 8 1 0.000002525 -0.000059635 0.000080372 9 1 0.000035599 -0.000439789 -0.000136765 10 6 -0.000517241 -0.003439814 -0.001174655 11 6 -0.000170238 -0.000964757 0.000010768 12 1 -0.000039060 -0.000376328 -0.000211837 13 6 -0.001103561 0.000690645 -0.000334861 14 1 0.000062035 -0.000033457 0.000080636 15 1 -0.000147310 0.000029012 0.000088328 16 1 -0.000133960 0.000192713 -0.000107985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439814 RMS 0.000837626 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000146( 1) 3 H 1 0.000008( 2) 2 -0.000344( 16) 4 C 1 -0.000014( 3) 3 -0.000413( 17) 2 -0.000043( 30) 0 5 C 4 -0.001190( 4) 1 -0.005424( 18) 3 -0.000664( 31) 0 6 H 5 -0.000188( 5) 4 0.000363( 19) 1 -0.000604( 32) 0 7 H 5 0.000128( 6) 4 -0.000394( 20) 1 0.000645( 33) 0 8 H 4 0.000023( 7) 1 -0.000197( 21) 5 0.000019( 34) 0 9 H 5 0.000410( 8) 4 -0.000876( 22) 1 -0.001247( 35) 0 10 C 5 0.004669( 9) 4 -0.000821( 23) 1 0.000524( 36) 0 11 C 10 -0.001150( 10) 5 -0.000869( 24) 4 0.007364( 37) 0 12 H 10 -0.000193( 11) 5 0.000784( 25) 4 0.000069( 38) 0 13 C 11 -0.000151( 12) 10 -0.005345( 26) 5 -0.000754( 39) 0 14 H 11 0.000040( 13) 10 0.000202( 27) 5 -0.000003( 40) 0 15 H 13 -0.000045( 14) 11 0.000259( 28) 10 -0.000214( 41) 0 16 H 13 0.000105( 15) 11 -0.000251( 29) 10 -0.000388( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007364189 RMS 0.001854799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 73 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37911 B2 0.00901 0.36767 B3 0.00853 0.00667 0.50656 B4 0.00154 -0.00269 0.06067 0.73951 B5 0.00292 -0.00085 -0.00438 0.01018 0.39907 B6 -0.00077 -0.00053 0.00196 0.01197 0.00491 B7 0.00055 -0.00078 0.00825 0.00635 0.00071 B8 -0.00262 -0.00190 0.00365 0.00300 -0.00073 B9 0.00657 0.00298 -0.03219 -0.00457 -0.01502 B10 -0.00314 0.00836 -0.01531 0.00040 0.00528 B11 0.00133 -0.00094 -0.00908 0.00382 -0.00143 B12 -0.00487 0.00498 -0.03864 -0.02126 0.00052 B13 -0.00013 -0.00074 0.00217 0.00293 -0.00020 B14 0.00831 -0.00004 -0.00815 0.00224 -0.00118 B15 -0.00276 -0.00596 0.00374 0.00324 -0.00267 A1 0.00650 0.01979 -0.02241 -0.02833 -0.00332 A2 -0.01087 0.01746 0.01551 0.00190 0.00833 A3 0.01466 0.01016 0.07547 0.18132 0.01218 A4 -0.00109 -0.00199 -0.00122 0.01399 -0.00060 A5 0.00127 -0.00410 0.01090 0.01060 -0.02468 A6 -0.00109 0.00359 0.04190 -0.04132 -0.00643 A7 -0.00545 0.01057 0.01638 -0.01538 -0.00002 A8 0.04351 -0.01368 -0.07706 0.20944 0.00624 A9 0.00311 0.00302 -0.12532 -0.00239 -0.01575 A10 0.00197 0.00530 0.00742 0.00074 0.00278 A11 -0.00943 0.01798 -0.07824 0.00073 0.02268 A12 0.00144 -0.00133 -0.00086 0.00129 0.00096 A13 0.00389 -0.00223 0.01646 -0.00099 -0.00115 A14 -0.00448 0.00660 0.00294 0.00552 0.00362 D1 -0.00032 -0.00322 0.00929 -0.05660 -0.00407 D2 -0.00868 0.00331 0.00041 -0.05230 -0.00942 D3 -0.00067 0.00035 -0.01021 0.00466 0.00993 D4 -0.00015 -0.00125 0.00491 -0.00078 -0.00482 D5 -0.00090 0.00061 -0.00342 0.01208 0.00299 D6 -0.00173 0.00115 -0.00015 0.01788 -0.00559 D7 0.02101 -0.00695 0.03595 0.01353 -0.02992 D8 0.00812 -0.01619 0.06747 -0.13356 -0.03517 D9 -0.00236 0.00113 -0.00335 0.00831 0.00143 D10 0.01227 -0.01434 -0.03191 -0.08735 -0.02613 D11 0.00226 -0.00179 0.00247 -0.00290 -0.00165 D12 0.00938 0.00108 0.02795 0.02077 -0.00223 D13 -0.00231 -0.00318 0.00674 -0.03285 -0.00293 B6 B7 B8 B9 B10 B6 0.39432 B7 0.00153 0.38822 B8 0.00136 -0.00180 0.17172 B9 -0.00398 0.00000 -0.10571 0.26642 B10 0.00984 0.00433 0.00168 0.03235 0.68364 B11 0.00137 0.00025 0.00330 0.00272 0.00685 B12 -0.00100 0.00051 0.00027 -0.03167 0.06361 B13 0.00057 -0.00083 -0.00247 0.00287 0.00910 B14 0.00135 0.00054 -0.00010 0.00501 0.00483 B15 0.00111 0.00043 0.00360 -0.00468 0.01019 A1 0.00003 0.00240 -0.00054 -0.01152 0.00622 A2 -0.00177 0.00797 -0.00270 -0.00862 -0.01400 A3 0.00695 -0.02297 -0.00496 0.09550 -0.06984 A4 -0.02086 0.00409 -0.00347 0.00177 -0.01794 A5 0.00116 -0.00294 -0.00313 0.00738 -0.01897 A6 0.00013 0.00081 -0.00011 -0.00460 -0.00376 A7 0.00312 0.01472 1.25118 -0.69938 0.00641 A8 -0.01046 -0.01606 -1.22337 1.21818 0.03261 A9 -0.00231 -0.00867 0.03942 0.53185 0.19968 A10 -0.00012 0.00103 0.00029 0.03584 -0.01956 A11 -0.00075 -0.00068 0.00057 0.09868 0.14730 A12 -0.00029 0.00044 -0.00174 0.00632 0.03801 A13 0.00005 0.00110 -0.00179 -0.00677 -0.00843 A14 -0.00029 -0.00100 -0.00281 -0.01006 -0.00567 D1 -0.00039 -0.00109 0.00188 0.00288 0.03347 D2 0.00030 -0.00152 0.00119 0.01095 0.00728 D3 0.00882 0.00033 0.00357 -0.03593 0.00581 D4 -0.00806 -0.00090 -0.00092 0.02179 0.00732 D5 -0.00085 0.00579 -0.00068 0.00160 -0.00173 D6 -0.00481 -0.00618 -0.13830 0.14422 0.06005 D7 0.00376 0.00503 0.15400 0.09952 -0.07081 D8 0.00229 0.00418 0.01223 -0.01425 -0.01048 D9 0.00035 -0.00087 -0.00387 -0.00074 0.03872 D10 -0.00262 -0.00123 0.03067 0.21149 0.11656 D11 -0.00032 0.00061 0.00706 -0.00838 0.00345 D12 -0.00010 0.00101 -0.00210 0.01092 -0.04597 D13 0.00000 0.00063 0.00073 -0.00108 0.01110 B11 B12 B13 B14 B15 B11 0.39655 B12 -0.00125 0.51906 B13 -0.00045 0.00630 0.38679 B14 -0.00239 0.00210 0.00175 0.38663 B15 -0.00274 0.00971 0.00000 0.00369 0.36863 A1 -0.00477 0.02477 -0.00023 -0.00465 -0.00187 A2 0.00303 0.00439 0.00046 -0.00383 0.00516 A3 0.02929 -0.09807 0.00269 0.01448 0.02719 A4 -0.00205 0.00298 -0.00084 0.00006 -0.00228 A5 -0.00406 0.00354 0.00016 0.00031 -0.00010 A6 -0.00018 0.00014 -0.00021 -0.00054 0.00147 A7 0.00066 -0.01148 0.03036 0.01518 0.00110 A8 0.02399 -0.15771 -0.03193 0.00371 -0.00147 A9 0.03948 -0.07722 -0.00852 0.04595 0.00380 A10 -0.01131 0.01057 -0.00251 -0.00009 0.00070 A11 0.02933 0.02301 -0.02161 0.03676 0.01478 A12 0.00392 -0.04180 0.00188 0.00086 -0.00418 A13 -0.00509 0.04365 -0.00146 -0.00091 -0.01375 A14 0.00874 0.04462 0.00447 -0.01471 0.00539 D1 -0.00378 0.03314 0.00189 0.00818 0.00480 D2 -0.00576 0.04076 -0.00122 0.00079 -0.00342 D3 -0.00131 -0.00766 -0.00121 0.00004 -0.00094 D4 0.00138 0.00386 -0.00076 0.00083 -0.00151 D5 0.00305 -0.00276 -0.00047 0.00086 0.00097 D6 -0.06685 0.02690 -0.01168 0.00537 0.01421 D7 0.05916 -0.06216 0.00987 -0.00579 -0.03371 D8 -0.06517 0.09576 -0.00769 -0.01992 -0.02485 D9 -0.00115 -0.00283 0.00337 0.00155 0.00092 D10 -0.00146 0.03560 0.00247 0.01037 -0.00176 D11 -0.00354 -0.00789 -0.00552 -0.00116 -0.00206 D12 -0.01064 -0.01758 0.00196 0.00260 0.00939 D13 -0.00031 0.01873 -0.00252 -0.01173 -0.00629 A1 A2 A3 A4 A5 A1 0.26240 A2 0.11308 0.28859 A3 -0.08649 -0.00520 0.86593 A4 -0.00103 -0.00181 -0.03411 0.26920 A5 -0.00535 -0.00715 0.02295 0.09668 0.26835 A6 0.00483 0.02314 0.13653 -0.02073 0.00768 A7 0.02187 -0.00542 -0.11426 0.00671 0.00115 A8 -0.14844 -0.04475 0.94124 -0.00855 -0.00308 A9 -0.08922 -0.06076 0.51653 -0.01337 -0.01801 A10 -0.00271 -0.00450 0.00526 -0.00724 -0.00044 A11 -0.02847 0.02386 0.19521 -0.01567 -0.01382 A12 -0.00129 0.00146 0.01038 -0.00104 0.00046 A13 -0.00035 -0.00345 -0.02079 0.00069 0.00000 A14 -0.00069 0.00346 0.01238 -0.00223 -0.00238 D1 -0.02581 -0.06257 -0.09224 -0.00109 0.00566 D2 0.04375 -0.03604 -0.16720 0.00101 0.00123 D3 0.00338 0.00193 -0.01194 -0.01051 -0.04772 D4 -0.00526 -0.00203 0.00184 0.04728 0.01654 D5 0.00431 -0.01044 -0.02743 -0.00498 0.00382 D6 -0.00233 -0.01436 -0.06758 0.00418 -0.00101 D7 -0.03498 -0.06194 0.26184 -0.02244 0.02396 D8 0.03851 -0.07033 -0.40218 0.01758 0.01558 D9 -0.00039 -0.00230 0.00183 -0.00225 -0.00101 D10 -0.02676 -0.06135 0.01159 -0.00368 0.00004 D11 0.00075 -0.00010 -0.00297 0.00149 0.00075 D12 -0.00945 0.00114 0.03444 0.00080 0.00152 D13 0.01462 -0.00785 -0.11007 0.00220 0.00108 A6 A7 A8 A9 A10 A6 0.29797 A7 -0.00481 13.12221 A8 -0.00315 -13.15999 16.49450 A9 -0.01461 -0.05934 2.75030 3.27865 A10 -0.00137 -0.05123 0.08082 0.07717 0.19751 A11 -0.00579 0.01904 0.50605 0.81743 0.00735 A12 0.00059 -0.00868 0.02278 0.00672 -0.00609 A13 0.00109 0.01433 -0.07048 -0.10072 -0.00141 A14 -0.00112 -0.01654 -0.03465 -0.03364 -0.00226 D1 -0.00008 0.00731 -0.13472 0.04463 0.00146 D2 0.00186 0.02495 -0.18577 -0.02411 -0.00062 D3 -0.00845 -0.01385 0.04871 -0.01668 -0.00860 D4 -0.00458 0.01895 -0.04630 0.03764 -0.00546 D5 -0.02685 -0.00504 0.01502 0.00758 0.00022 D6 0.00051 -0.98467 1.15160 -0.00564 0.10733 D7 -0.00404 1.04089 0.12057 1.21059 -0.07609 D8 0.00734 0.31970 -0.59607 -0.28441 0.04711 D9 0.00052 -0.12181 0.17936 0.01239 -0.00213 D10 -0.00411 0.04839 1.18657 1.35033 0.00699 D11 -0.00013 -0.03147 0.02099 -0.01416 -0.02656 D12 0.00221 -0.03072 0.08417 -0.11013 -0.00289 D13 -0.00006 0.04228 -0.09776 -0.03341 0.00613 A11 A12 A13 A14 D1 A11 0.87288 A12 0.14954 0.29847 A13 -0.02109 0.00520 0.26362 A14 -0.00539 -0.02175 0.08867 0.26485 D1 0.01968 0.00091 -0.00750 0.00196 0.19886 D2 -0.08808 -0.00382 0.00422 -0.00515 0.10809 D3 -0.00452 -0.00107 0.00172 0.00235 0.00369 D4 0.00918 -0.00008 -0.00260 -0.00148 0.00264 D5 -0.00083 0.00047 0.00003 -0.00095 0.01523 D6 0.01870 -0.01554 0.01901 -0.01092 -0.00131 D7 -0.00963 0.01611 -0.03260 -0.04051 -0.01443 D8 -0.38461 -0.03655 0.04098 -0.05757 0.05186 D9 -0.00058 0.01763 0.00069 -0.00038 -0.00030 D10 0.16113 -0.02797 -0.01718 -0.06371 0.03896 D11 0.02599 0.02680 -0.00368 0.00400 -0.00014 D12 -0.08879 0.00625 -0.01806 -0.05514 -0.02263 D13 -0.06753 0.00531 0.05476 0.01398 0.01186 D2 D3 D4 D5 D6 D2 0.23689 D3 -0.00125 0.15258 D4 -0.00308 -0.03221 0.13711 D5 0.03564 -0.02017 -0.01554 0.09870 D6 0.02000 0.00501 -0.00727 0.00339 2.75614 D7 0.11564 -0.10178 -0.04625 -0.00152 -2.61169 D8 0.23280 -0.00209 0.00023 -0.00495 0.61341 D9 0.00123 -0.00057 -0.00379 -0.00174 0.38672 D10 0.06694 -0.00493 0.01359 0.00144 0.16622 D11 0.00195 0.00013 -0.00026 -0.00163 0.01568 D12 -0.00924 0.00076 -0.00198 0.00201 -0.00371 D13 0.03284 0.00050 -0.00081 -0.00280 0.02084 D7 D8 D9 D10 D11 D7 3.67612 D8 -0.20267 1.16232 D9 -0.35390 -0.11949 0.27500 D10 0.62563 0.40978 0.03606 1.16037 D11 -0.01515 0.00709 0.00424 -0.06030 0.09910 D12 0.04095 0.03646 -0.00635 0.00306 -0.01599 D13 0.02060 0.19006 0.00650 0.16683 -0.01736 D12 D13 D12 0.18010 D13 -0.07431 0.20534 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.76927 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 78 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05039 -0.00004 0.00012 -0.00025 -0.00012 2.05026 B2 2.04874 -0.00016 -0.00042 0.00006 -0.00036 2.04838 B3 2.84956 0.00003 -0.00002 0.00013 0.00012 2.84968 B4 2.48695 -0.00001 0.00004 -0.00006 -0.00002 2.48693 B5 2.02822 -0.00013 -0.00037 0.00012 -0.00026 2.02797 B6 2.02892 0.00004 0.00014 -0.00005 0.00008 2.02900 B7 2.03413 0.00001 0.00004 -0.00004 0.00000 2.03413 B8 7.18549 0.00008 0.00019 -0.00001 0.00018 7.18568 B9 6.15521 0.00003 0.00000 -0.00004 -0.00005 6.15517 B10 2.48681 0.00005 0.00005 0.00015 0.00020 2.48701 B11 2.02824 -0.00016 -0.00048 0.00018 -0.00030 2.02794 B12 2.84995 -0.00002 0.00002 -0.00004 -0.00002 2.84993 B13 2.03409 0.00003 0.00005 0.00002 0.00006 2.03415 B14 2.05011 0.00003 -0.00012 0.00021 0.00009 2.05020 B15 2.04848 -0.00004 -0.00034 0.00029 -0.00005 2.04843 A1 1.88077 0.00007 0.00002 0.00031 0.00033 1.88110 A2 1.92657 -0.00005 -0.00006 -0.00028 -0.00033 1.92624 A3 2.16650 -0.00008 -0.00004 -0.00020 -0.00025 2.16626 A4 2.12509 0.00003 0.00004 0.00008 0.00012 2.12521 A5 2.12824 0.00001 0.00002 0.00003 0.00006 2.12830 A6 2.02460 0.00003 0.00006 0.00014 0.00019 2.02479 A7 1.66709 0.00006 0.00002 -0.00001 0.00001 1.66710 A8 1.40507 -0.00002 -0.00001 0.00000 -0.00001 1.40506 A9 1.40483 -0.00004 -0.00001 -0.00007 -0.00007 1.40476 A10 1.35164 0.00001 0.00002 0.00008 0.00011 1.35174 A11 2.16656 -0.00011 -0.00005 -0.00018 -0.00023 2.16633 A12 2.09056 0.00000 0.00001 0.00003 0.00003 2.09060 A13 1.92150 0.00004 0.00004 0.00022 0.00026 1.92175 A14 1.92651 -0.00005 -0.00002 -0.00015 -0.00017 1.92634 D1 2.09948 -0.00011 -0.00008 -0.00066 -0.00073 2.09875 D2 0.50516 0.00006 0.00008 0.00023 0.00032 0.50547 D3 -0.04503 0.00003 0.00007 0.00028 0.00035 -0.04468 D4 3.08940 0.00002 0.00000 0.00016 0.00016 3.08956 D5 3.08139 0.00001 0.00003 0.00009 0.00012 3.08151 D6 1.12571 0.00003 0.00004 0.00021 0.00025 1.12596 D7 1.15431 0.00009 0.00004 0.00021 0.00025 1.15456 D8 -0.92451 0.00004 -0.00003 -0.00012 -0.00015 -0.92466 D9 1.27012 -0.00001 0.00000 -0.00013 -0.00013 1.26999 D10 1.15449 0.00007 0.00003 0.00014 0.00017 1.15466 D11 -1.92495 0.00003 0.00004 0.00030 0.00034 -1.92460 D12 -3.70405 0.00012 0.00009 0.00054 0.00063 -3.70342 D13 0.50494 -0.00001 0.00001 -0.00011 -0.00010 0.50485 Item Value Threshold Pt 73 Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in energy=-3.195759D-07 Optimization completed. -- Optimized point # 73 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.085 -DE/DX = -0.0001 ! ! B2 1.084 -DE/DX = 0.0 ! ! B3 1.508 -DE/DX = 0.0 ! ! B4 1.316 -DE/DX = -0.0012 ! ! B5 1.0732 -DE/DX = -0.0002 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0764 -DE/DX = 0.0 ! ! B8 3.8025 -DE/DX = 0.0004 ! ! B9 3.2572 -DE/DX = 0.0047 ! ! B10 1.3161 -DE/DX = -0.0012 ! ! B11 1.0731 -DE/DX = -0.0002 ! ! B12 1.5081 -DE/DX = -0.0002 ! ! B13 1.0764 -DE/DX = 0.0 ! ! B14 1.0849 -DE/DX = 0.0 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.7792 -DE/DX = -0.0003 ! ! A2 110.3654 -DE/DX = -0.0004 ! ! A3 124.1175 -DE/DX = -0.0054 ! ! A4 121.7653 -DE/DX = 0.0004 ! ! A5 121.9424 -DE/DX = -0.0004 ! ! A6 116.0121 -DE/DX = -0.0002 ! ! A7 95.5176 -DE/DX = -0.0009 ! ! A8 80.504 -DE/DX = -0.0008 ! ! A9 80.4867 -DE/DX = -0.0009 ! ! A10 77.4493 -DE/DX = 0.0008 ! ! A11 124.1214 -DE/DX = -0.0053 ! ! A12 119.7824 -DE/DX = 0.0002 ! ! A13 110.1084 -DE/DX = 0.0003 ! ! A14 110.3712 -DE/DX = -0.0003 ! ! D1 120.2493 -DE/DX = 0.0 ! ! D2 28.9615 -DE/DX = -0.0007 ! ! D3 -2.5597 -DE/DX = -0.0006 ! ! D4 177.0185 -DE/DX = 0.0006 ! ! D5 176.5575 -DE/DX = 0.0 ! ! D6 64.5128 -DE/DX = -0.0012 ! ! D7 66.1516 -DE/DX = 0.0005 ! ! D8 -52.9791 -DE/DX = 0.0074 ! ! D9 72.7652 -DE/DX = 0.0001 ! ! D10 66.1571 -DE/DX = -0.0008 ! ! D11 -110.2716 -DE/DX = 0.0 ! ! D12 -212.1901 -DE/DX = -0.0002 ! ! D13 28.9257 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.58800 NET REACTION COORDINATE UP TO THIS POINT = 7.29287 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083298( 1) 3 3 H 1 1.081470( 2) 2 107.890( 16) 4 4 C 1 1.508718( 3) 3 110.288( 17) 2 120.080( 30) 0 5 5 C 4 1.315915( 4) 1 124.113( 18) 3 28.606( 31) 0 6 6 H 5 1.071288( 5) 4 121.805( 19) 1 -2.462( 32) 0 7 7 H 5 1.074259( 6) 4 121.920( 20) 1 177.099( 33) 0 8 8 H 4 1.076388( 7) 1 116.004( 21) 5 176.632( 34) 0 9 9 H 5 3.822190( 8) 4 95.190( 22) 1 64.499( 35) 0 10 10 C 5 3.273626( 9) 4 80.258( 23) 1 66.185( 36) 0 11 11 C 10 1.316560( 10) 5 80.231( 24) 4 -52.912( 37) 0 12 12 H 10 1.070930( 11) 5 77.558( 25) 4 72.891( 38) 0 13 13 C 11 1.507846( 12) 10 124.119( 26) 5 66.177( 39) 0 14 14 H 11 1.076964( 13) 10 119.776( 27) 5 -110.296( 40) 0 15 15 H 13 1.086395( 14) 11 110.108( 28) 10 -212.458( 41) 0 16 16 H 13 1.084540( 15) 11 110.334( 29) 10 28.541( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083298 3 1 0 1.029177 0.000000 -0.332224 4 6 0 -0.715726 1.224540 -0.514264 5 6 0 -0.401778 1.849072 -1.629175 6 1 0 0.425938 1.540577 -2.235291 7 1 0 -0.964540 2.691675 -1.986041 8 1 0 -1.564334 1.551758 0.061413 9 1 0 -1.297730 -1.071903 -3.925762 10 6 0 -1.451810 -0.995007 -2.864195 11 6 0 -0.565454 -1.440902 -1.998815 12 1 0 -2.363386 -0.529928 -2.548567 13 6 0 -0.700155 -1.303467 -0.503300 14 1 0 0.348368 -1.888407 -2.351687 15 1 0 -0.243181 -2.155176 -0.007294 16 1 0 -1.746707 -1.274840 -0.220214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083298 0.000000 3 H 1.081470 1.750116 0.000000 4 C 1.508718 2.136344 2.139468 0.000000 5 C 2.496939 3.307265 2.673721 1.315915 0.000000 6 H 2.747968 3.683454 2.521694 2.089308 1.071288 7 H 3.481352 4.194793 3.735657 2.092969 1.074259 8 H 2.204283 2.428856 3.047819 1.076388 2.073167 9 H 4.271380 5.284293 4.413274 4.153396 3.822190 10 C 3.361756 4.322093 3.681876 3.315175 3.273626 11 C 2.528082 3.448964 2.719664 3.054677 3.314718 12 H 3.515908 4.365416 4.086867 3.151401 3.217581 13 C 1.562868 2.169455 2.172300 2.528079 3.360823 14 H 3.036095 3.935297 2.847422 3.768137 3.879884 15 H 2.168865 2.427614 2.523739 3.450043 4.323154 16 H 2.173637 2.524945 3.056681 2.719612 3.681418 6 7 8 9 10 6 H 0.000000 7 H 1.822246 0.000000 8 H 3.039104 2.418932 0.000000 9 H 3.557214 4.247123 4.780401 0.000000 10 C 3.217241 3.821022 3.880445 1.075443 0.000000 11 C 3.150872 4.151821 3.768065 2.094161 1.316560 12 H 3.487901 3.556955 3.432767 1.823740 1.070930 13 C 3.515177 4.269612 3.036119 3.481948 2.496790 14 H 3.431836 4.778554 4.616949 2.419510 2.073998 15 H 4.366953 5.284673 3.935928 4.199993 3.311896 16 H 4.087480 4.411709 2.846442 3.738161 2.675053 11 12 13 14 15 11 C 0.000000 12 H 2.089176 0.000000 13 C 1.507846 2.747329 0.000000 14 H 1.076964 3.039381 2.204108 0.000000 15 H 2.140141 3.687108 1.086395 2.432545 0.000000 16 H 2.141578 2.521193 1.084540 3.051062 1.755254 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8904 H2-C1-C4=109.9294 H3-C1-C4=110.2883 C1-C4-C5=124.1126 C4-C5-H6=121.8047 C4-C5-H7=121.9196 H6-C5-H7=116.2744 C1-C4-H8=116.0044 C5-C4-H8=119.7981 C4-C5-H9= 95.1898 H6-C5-H9= 67.7338 H7-C5-H9=106.0823 C4-C5-C10= 80.2579 H6-C5-C10= 77.5373 H7-C5-C10=112.8352 H9-C5-C10= 15.0261 C5-C10-C11= 80.2308 C5-C10-H12= 77.5578 C11-C10-H12=121.7637 C10-C11-C13=124.1192 C10-C11-H14=119.7763 C13-C11-H14=116.0177 C11-C13-H15=110.1082 C11-C13-H16=110.3342 H15-C13-H16=107.9039 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746077 1.171699 -0.233801 2 1 0 -1.212461 2.095029 0.087883 3 1 0 -0.778434 1.142042 -1.314381 4 6 0 -1.488070 -0.007879 0.344361 5 6 0 -1.615129 -1.168958 -0.261761 6 1 0 -1.221804 -1.339358 -1.243555 7 1 0 -2.112424 -2.000491 0.202225 8 1 0 -1.881324 0.122793 1.337782 9 1 0 2.115282 -1.999482 -0.203426 10 6 0 1.616355 -1.168103 0.261825 11 6 0 1.487957 -0.006465 -0.344343 12 1 0 1.223595 -1.338193 1.243508 13 6 0 0.745245 1.171626 0.233654 14 1 0 1.880792 0.124327 -1.338538 15 1 0 1.208737 2.099896 -0.088442 16 1 0 0.776345 1.141914 1.317340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8117200 2.9978447 2.0935943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1553474075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688039958 A.U. after 12 cycles Convg = 0.7880D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002047561 0.000792493 -0.001684952 2 1 0.000381278 -0.000268937 0.001086038 3 1 0.001652757 -0.000416751 -0.000747042 4 6 0.000544774 0.000416896 0.000574186 5 6 -0.000812430 0.003826802 0.002458360 6 1 0.001248668 -0.000092217 -0.000641736 7 1 0.000230202 -0.000027365 0.000444527 8 1 0.000005798 -0.000069254 0.000099244 9 1 -0.000204209 -0.000249043 0.001206086 10 6 0.001832930 -0.004503045 -0.002443071 11 6 -0.000341457 -0.000837906 -0.000760398 12 1 -0.001587221 0.000401505 0.000251688 13 6 -0.000041324 0.000149874 0.000325729 14 1 -0.000318540 0.000112528 0.000245820 15 1 -0.000969867 0.000553532 -0.000499869 16 1 0.000426202 0.000210889 0.000085390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004503045 RMS 0.001243766 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.001086( 1) 3 H 1 0.001802( 2) 2 -0.000780( 16) 4 C 1 -0.000552( 3) 3 -0.000009( 17) 2 0.000524( 30) 0 5 C 4 -0.000914( 4) 1 -0.003734( 18) 3 -0.001110( 31) 0 6 H 5 0.001354( 5) 4 0.000200( 19) 1 -0.000633( 32) 0 7 H 5 -0.000290( 6) 4 -0.000434( 20) 1 0.000601( 33) 0 8 H 4 0.000027( 7) 1 -0.000237( 21) 5 0.000033( 34) 0 9 H 5 -0.000486( 8) 4 -0.008303( 22) 1 0.000141( 35) 0 10 C 5 0.004774( 9) 4 0.005762( 23) 1 -0.002933( 36) 0 11 C 10 -0.001299( 10) 5 -0.000109( 24) 4 0.004269( 37) 0 12 H 10 0.001600( 11) 5 0.000850( 25) 4 0.000186( 38) 0 13 C 11 0.000048( 12) 10 -0.002642( 26) 5 -0.002095( 39) 0 14 H 11 -0.000398( 13) 10 0.000250( 27) 5 -0.000067( 40) 0 15 H 13 -0.001070( 14) 11 0.000020( 28) 10 -0.001143( 41) 0 16 H 13 -0.000383( 15) 11 0.000435( 29) 10 -0.000391( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008302573 RMS 0.002161072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 74 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37911 B2 0.00901 0.36767 B3 0.00853 0.00667 0.50656 B4 0.00154 -0.00269 0.06067 0.73951 B5 0.00292 -0.00085 -0.00438 0.01018 0.39907 B6 -0.00077 -0.00053 0.00196 0.01197 0.00491 B7 0.00055 -0.00078 0.00825 0.00635 0.00071 B8 -0.00262 -0.00190 0.00365 0.00300 -0.00073 B9 0.00657 0.00298 -0.03219 -0.00457 -0.01502 B10 -0.00314 0.00836 -0.01531 0.00040 0.00528 B11 0.00133 -0.00094 -0.00908 0.00382 -0.00143 B12 -0.00487 0.00498 -0.03864 -0.02126 0.00052 B13 -0.00013 -0.00074 0.00217 0.00293 -0.00020 B14 0.00831 -0.00004 -0.00815 0.00224 -0.00118 B15 -0.00276 -0.00596 0.00374 0.00324 -0.00267 A1 0.00650 0.01979 -0.02241 -0.02833 -0.00332 A2 -0.01087 0.01746 0.01551 0.00190 0.00833 A3 0.01466 0.01016 0.07547 0.18132 0.01218 A4 -0.00109 -0.00199 -0.00122 0.01399 -0.00060 A5 0.00127 -0.00410 0.01090 0.01060 -0.02468 A6 -0.00109 0.00359 0.04190 -0.04132 -0.00643 A7 -0.00545 0.01057 0.01638 -0.01538 -0.00002 A8 0.04351 -0.01368 -0.07706 0.20944 0.00624 A9 0.00311 0.00302 -0.12532 -0.00239 -0.01575 A10 0.00197 0.00530 0.00742 0.00074 0.00278 A11 -0.00943 0.01798 -0.07824 0.00073 0.02268 A12 0.00144 -0.00133 -0.00086 0.00129 0.00096 A13 0.00389 -0.00223 0.01646 -0.00099 -0.00115 A14 -0.00448 0.00660 0.00294 0.00552 0.00362 D1 -0.00032 -0.00322 0.00929 -0.05660 -0.00407 D2 -0.00868 0.00331 0.00041 -0.05230 -0.00942 D3 -0.00067 0.00035 -0.01021 0.00466 0.00993 D4 -0.00015 -0.00125 0.00491 -0.00078 -0.00482 D5 -0.00090 0.00061 -0.00342 0.01208 0.00299 D6 -0.00173 0.00115 -0.00015 0.01788 -0.00559 D7 0.02101 -0.00695 0.03595 0.01353 -0.02992 D8 0.00812 -0.01619 0.06747 -0.13356 -0.03517 D9 -0.00236 0.00113 -0.00335 0.00831 0.00143 D10 0.01227 -0.01434 -0.03191 -0.08735 -0.02613 D11 0.00226 -0.00179 0.00247 -0.00290 -0.00165 D12 0.00938 0.00108 0.02795 0.02077 -0.00223 D13 -0.00231 -0.00318 0.00674 -0.03285 -0.00293 B6 B7 B8 B9 B10 B6 0.39432 B7 0.00153 0.38822 B8 0.00136 -0.00180 0.17172 B9 -0.00398 0.00000 -0.10571 0.26642 B10 0.00984 0.00433 0.00168 0.03235 0.68364 B11 0.00137 0.00025 0.00330 0.00272 0.00685 B12 -0.00100 0.00051 0.00027 -0.03167 0.06361 B13 0.00057 -0.00083 -0.00247 0.00287 0.00910 B14 0.00135 0.00054 -0.00010 0.00501 0.00483 B15 0.00111 0.00043 0.00360 -0.00468 0.01019 A1 0.00003 0.00240 -0.00054 -0.01152 0.00622 A2 -0.00177 0.00797 -0.00270 -0.00862 -0.01400 A3 0.00695 -0.02297 -0.00496 0.09550 -0.06984 A4 -0.02086 0.00409 -0.00347 0.00177 -0.01794 A5 0.00116 -0.00294 -0.00313 0.00738 -0.01897 A6 0.00013 0.00081 -0.00011 -0.00460 -0.00376 A7 0.00312 0.01472 1.25118 -0.69938 0.00641 A8 -0.01046 -0.01606 -1.22337 1.21818 0.03261 A9 -0.00231 -0.00867 0.03942 0.53185 0.19968 A10 -0.00012 0.00103 0.00029 0.03584 -0.01956 A11 -0.00075 -0.00068 0.00057 0.09868 0.14730 A12 -0.00029 0.00044 -0.00174 0.00632 0.03801 A13 0.00005 0.00110 -0.00179 -0.00677 -0.00843 A14 -0.00029 -0.00100 -0.00281 -0.01006 -0.00567 D1 -0.00039 -0.00109 0.00188 0.00288 0.03347 D2 0.00030 -0.00152 0.00119 0.01095 0.00728 D3 0.00882 0.00033 0.00357 -0.03593 0.00581 D4 -0.00806 -0.00090 -0.00092 0.02179 0.00732 D5 -0.00085 0.00579 -0.00068 0.00160 -0.00173 D6 -0.00481 -0.00618 -0.13830 0.14422 0.06005 D7 0.00376 0.00503 0.15400 0.09952 -0.07081 D8 0.00229 0.00418 0.01223 -0.01425 -0.01048 D9 0.00035 -0.00087 -0.00387 -0.00074 0.03872 D10 -0.00262 -0.00123 0.03067 0.21149 0.11656 D11 -0.00032 0.00061 0.00706 -0.00838 0.00345 D12 -0.00010 0.00101 -0.00210 0.01092 -0.04597 D13 0.00000 0.00063 0.00073 -0.00108 0.01110 B11 B12 B13 B14 B15 B11 0.39655 B12 -0.00125 0.51906 B13 -0.00045 0.00630 0.38679 B14 -0.00239 0.00210 0.00175 0.38663 B15 -0.00274 0.00971 0.00000 0.00369 0.36863 A1 -0.00477 0.02477 -0.00023 -0.00465 -0.00187 A2 0.00303 0.00439 0.00046 -0.00383 0.00516 A3 0.02929 -0.09807 0.00269 0.01448 0.02719 A4 -0.00205 0.00298 -0.00084 0.00006 -0.00228 A5 -0.00406 0.00354 0.00016 0.00031 -0.00010 A6 -0.00018 0.00014 -0.00021 -0.00054 0.00147 A7 0.00066 -0.01148 0.03036 0.01518 0.00110 A8 0.02399 -0.15771 -0.03193 0.00371 -0.00147 A9 0.03948 -0.07722 -0.00852 0.04595 0.00380 A10 -0.01131 0.01057 -0.00251 -0.00009 0.00070 A11 0.02933 0.02301 -0.02161 0.03676 0.01478 A12 0.00392 -0.04180 0.00188 0.00086 -0.00418 A13 -0.00509 0.04365 -0.00146 -0.00091 -0.01375 A14 0.00874 0.04462 0.00447 -0.01471 0.00539 D1 -0.00378 0.03314 0.00189 0.00818 0.00480 D2 -0.00576 0.04076 -0.00122 0.00079 -0.00342 D3 -0.00131 -0.00766 -0.00121 0.00004 -0.00094 D4 0.00138 0.00386 -0.00076 0.00083 -0.00151 D5 0.00305 -0.00276 -0.00047 0.00086 0.00097 D6 -0.06685 0.02690 -0.01168 0.00537 0.01421 D7 0.05916 -0.06216 0.00987 -0.00579 -0.03371 D8 -0.06517 0.09576 -0.00769 -0.01992 -0.02485 D9 -0.00115 -0.00283 0.00337 0.00155 0.00092 D10 -0.00146 0.03560 0.00247 0.01037 -0.00176 D11 -0.00354 -0.00789 -0.00552 -0.00116 -0.00206 D12 -0.01064 -0.01758 0.00196 0.00260 0.00939 D13 -0.00031 0.01873 -0.00252 -0.01173 -0.00629 A1 A2 A3 A4 A5 A1 0.26240 A2 0.11308 0.28859 A3 -0.08649 -0.00520 0.86593 A4 -0.00103 -0.00181 -0.03411 0.26920 A5 -0.00535 -0.00715 0.02295 0.09668 0.26835 A6 0.00483 0.02314 0.13653 -0.02073 0.00768 A7 0.02187 -0.00542 -0.11426 0.00671 0.00115 A8 -0.14844 -0.04475 0.94124 -0.00855 -0.00308 A9 -0.08922 -0.06076 0.51653 -0.01337 -0.01801 A10 -0.00271 -0.00450 0.00526 -0.00724 -0.00044 A11 -0.02847 0.02386 0.19521 -0.01567 -0.01382 A12 -0.00129 0.00146 0.01038 -0.00104 0.00046 A13 -0.00035 -0.00345 -0.02079 0.00069 0.00000 A14 -0.00069 0.00346 0.01238 -0.00223 -0.00238 D1 -0.02581 -0.06257 -0.09224 -0.00109 0.00566 D2 0.04375 -0.03604 -0.16720 0.00101 0.00123 D3 0.00338 0.00193 -0.01194 -0.01051 -0.04772 D4 -0.00526 -0.00203 0.00184 0.04728 0.01654 D5 0.00431 -0.01044 -0.02743 -0.00498 0.00382 D6 -0.00233 -0.01436 -0.06758 0.00418 -0.00101 D7 -0.03498 -0.06194 0.26184 -0.02244 0.02396 D8 0.03851 -0.07033 -0.40218 0.01758 0.01558 D9 -0.00039 -0.00230 0.00183 -0.00225 -0.00101 D10 -0.02676 -0.06135 0.01159 -0.00368 0.00004 D11 0.00075 -0.00010 -0.00297 0.00149 0.00075 D12 -0.00945 0.00114 0.03444 0.00080 0.00152 D13 0.01462 -0.00785 -0.11007 0.00220 0.00108 A6 A7 A8 A9 A10 A6 0.29797 A7 -0.00481 13.12221 A8 -0.00315 -13.15999 16.49450 A9 -0.01461 -0.05934 2.75030 3.27865 A10 -0.00137 -0.05123 0.08082 0.07717 0.19751 A11 -0.00579 0.01904 0.50605 0.81743 0.00735 A12 0.00059 -0.00868 0.02278 0.00672 -0.00609 A13 0.00109 0.01433 -0.07048 -0.10072 -0.00141 A14 -0.00112 -0.01654 -0.03465 -0.03364 -0.00226 D1 -0.00008 0.00731 -0.13472 0.04463 0.00146 D2 0.00186 0.02495 -0.18577 -0.02411 -0.00062 D3 -0.00845 -0.01385 0.04871 -0.01668 -0.00860 D4 -0.00458 0.01895 -0.04630 0.03764 -0.00546 D5 -0.02685 -0.00504 0.01502 0.00758 0.00022 D6 0.00051 -0.98467 1.15160 -0.00564 0.10733 D7 -0.00404 1.04089 0.12057 1.21059 -0.07609 D8 0.00734 0.31970 -0.59607 -0.28441 0.04711 D9 0.00052 -0.12181 0.17936 0.01239 -0.00213 D10 -0.00411 0.04839 1.18657 1.35033 0.00699 D11 -0.00013 -0.03147 0.02099 -0.01416 -0.02656 D12 0.00221 -0.03072 0.08417 -0.11013 -0.00289 D13 -0.00006 0.04228 -0.09776 -0.03341 0.00613 A11 A12 A13 A14 D1 A11 0.87288 A12 0.14954 0.29847 A13 -0.02109 0.00520 0.26362 A14 -0.00539 -0.02175 0.08867 0.26485 D1 0.01968 0.00091 -0.00750 0.00196 0.19886 D2 -0.08808 -0.00382 0.00422 -0.00515 0.10809 D3 -0.00452 -0.00107 0.00172 0.00235 0.00369 D4 0.00918 -0.00008 -0.00260 -0.00148 0.00264 D5 -0.00083 0.00047 0.00003 -0.00095 0.01523 D6 0.01870 -0.01554 0.01901 -0.01092 -0.00131 D7 -0.00963 0.01611 -0.03260 -0.04051 -0.01443 D8 -0.38461 -0.03655 0.04098 -0.05757 0.05186 D9 -0.00058 0.01763 0.00069 -0.00038 -0.00030 D10 0.16113 -0.02797 -0.01718 -0.06371 0.03896 D11 0.02599 0.02680 -0.00368 0.00400 -0.00014 D12 -0.08879 0.00625 -0.01806 -0.05514 -0.02263 D13 -0.06753 0.00531 0.05476 0.01398 0.01186 D2 D3 D4 D5 D6 D2 0.23689 D3 -0.00125 0.15258 D4 -0.00308 -0.03221 0.13711 D5 0.03564 -0.02017 -0.01554 0.09870 D6 0.02000 0.00501 -0.00727 0.00339 2.75614 D7 0.11564 -0.10178 -0.04625 -0.00152 -2.61169 D8 0.23280 -0.00209 0.00023 -0.00495 0.61341 D9 0.00123 -0.00057 -0.00379 -0.00174 0.38672 D10 0.06694 -0.00493 0.01359 0.00144 0.16622 D11 0.00195 0.00013 -0.00026 -0.00163 0.01568 D12 -0.00924 0.00076 -0.00198 0.00201 -0.00371 D13 0.03284 0.00050 -0.00081 -0.00280 0.02084 D7 D8 D9 D10 D11 D7 3.67612 D8 -0.20267 1.16232 D9 -0.35390 -0.11949 0.27500 D10 0.62563 0.40978 0.03606 1.16037 D11 -0.01515 0.00709 0.00424 -0.06030 0.09910 D12 0.04095 0.03646 -0.00635 0.00306 -0.01599 D13 0.02060 0.19006 0.00650 0.16683 -0.01736 D12 D13 D12 0.18010 D13 -0.07431 0.20534 ANGLE THETA= 94.04795 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 77 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04714 0.00123 0.00000 0.00300 0.00300 2.05013 B2 2.04368 0.00190 0.00000 0.00451 0.00451 2.04819 B3 2.85106 -0.00026 0.00000 -0.00095 -0.00095 2.85011 B4 2.48672 -0.00004 0.00000 0.00019 0.00019 2.48691 B5 2.02444 0.00158 0.00000 0.00343 0.00343 2.02787 B6 2.03006 -0.00046 0.00000 -0.00103 -0.00103 2.02902 B7 2.03408 0.00001 0.00000 0.00010 0.00010 2.03418 B8 7.22289 -0.00071 0.00000 -0.00195 -0.00195 7.22094 B9 6.18626 0.00047 0.00000 0.00021 0.00021 6.18647 B10 2.48794 -0.00022 0.00000 -0.00093 -0.00093 2.48701 B11 2.02376 0.00190 0.00000 0.00406 0.00406 2.02782 B12 2.84942 0.00017 0.00000 0.00025 0.00025 2.84967 B13 2.03517 -0.00043 0.00000 -0.00093 -0.00093 2.03423 B14 2.05299 -0.00107 0.00000 -0.00256 -0.00256 2.05043 B15 2.04948 -0.00042 0.00000 -0.00101 -0.00101 2.04847 A1 1.88304 -0.00035 0.00000 -0.00170 -0.00170 1.88134 A2 1.92489 0.00024 0.00000 0.00158 0.00158 1.92647 A3 2.16617 0.00005 0.00000 0.00061 0.00061 2.16678 A4 2.12589 -0.00011 0.00000 -0.00060 -0.00060 2.12529 A5 2.12790 0.00002 0.00000 0.00028 0.00028 2.12817 A6 2.02466 -0.00007 0.00000 -0.00042 -0.00042 2.02424 A7 1.66138 -0.00106 0.00000 -0.00041 -0.00041 1.66097 A8 1.40077 0.00031 0.00000 -0.00010 -0.00010 1.40066 A9 1.40029 0.00000 0.00000 0.00014 0.00014 1.40044 A10 1.35364 0.00004 0.00000 -0.00008 -0.00008 1.35356 A11 2.16629 0.00031 0.00000 0.00068 0.00068 2.16697 A12 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A13 1.92175 -0.00007 0.00000 -0.00061 -0.00061 1.92114 A14 1.92569 0.00024 0.00000 0.00073 0.00073 1.92643 D1 2.09579 0.00038 0.00000 0.00287 0.00287 2.09866 D2 0.49927 -0.00020 0.00000 -0.00102 -0.00102 0.49825 D3 -0.04296 -0.00011 0.00000 -0.00064 -0.00064 -0.04360 D4 3.09095 -0.00004 0.00000 -0.00038 -0.00038 3.09057 D5 3.08280 -0.00006 0.00000 -0.00023 -0.00023 3.08257 D6 1.12572 -0.00001 0.00000 -0.00026 -0.00026 1.12546 D7 1.15515 -0.00043 0.00000 -0.00050 -0.00050 1.15465 D8 -0.92348 0.00014 0.00000 0.00042 0.00042 -0.92306 D9 1.27219 0.00007 0.00000 0.00033 0.00033 1.27252 D10 1.15501 -0.00030 0.00000 -0.00037 -0.00037 1.15464 D11 -1.92504 -0.00005 0.00000 -0.00061 -0.00061 -1.92564 D12 -3.70810 -0.00053 0.00000 -0.00273 -0.00273 -3.71082 D13 0.49814 -0.00003 0.00000 0.00000 0.00000 0.49814 Item Value Threshold Pt 74 Converged? Maximum Force 0.001901 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.001536 0.001200 NO Predicted change in energy=-1.832368D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084884( 1) 3 3 H 1 1.083855( 2) 2 107.793( 16) 4 4 C 1 1.508216( 3) 3 110.379( 17) 2 120.244( 30) 0 5 5 C 4 1.316014( 4) 1 124.147( 18) 3 28.548( 31) 0 6 6 H 5 1.073102( 5) 4 121.770( 19) 1 -2.498( 32) 0 7 7 H 5 1.073713( 6) 4 121.935( 20) 1 177.077( 33) 0 8 8 H 4 1.076440( 7) 1 115.981( 21) 5 176.618( 34) 0 9 9 H 5 3.821158( 8) 4 95.166( 22) 1 64.484( 35) 0 10 10 C 5 3.273740( 9) 4 80.252( 23) 1 66.156( 36) 0 11 11 C 10 1.316067( 10) 5 80.239( 24) 4 -52.887( 37) 0 12 12 H 10 1.073078( 11) 5 77.553( 25) 4 72.910( 38) 0 13 13 C 11 1.507980( 12) 10 124.158( 26) 5 66.156( 39) 0 14 14 H 11 1.076470( 13) 10 119.776( 27) 5 -110.331( 40) 0 15 15 H 13 1.085040( 14) 11 110.073( 28) 10 -212.615( 41) 0 16 16 H 13 1.084005( 15) 11 110.376( 29) 10 28.541( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084884 3 1 0 1.032011 0.000000 -0.331203 4 6 0 -0.717681 1.221378 -0.517576 5 6 0 -0.403937 1.845237 -1.633038 6 1 0 0.427368 1.537580 -2.237873 7 1 0 -0.968327 2.685105 -1.992127 8 1 0 -1.568225 1.547046 0.056218 9 1 0 -1.287656 -1.081979 -3.924696 10 6 0 -1.442792 -1.004385 -2.865032 11 6 0 -0.557123 -1.445997 -1.997505 12 1 0 -2.358195 -0.540610 -2.551269 13 6 0 -0.694037 -1.306502 -0.502247 14 1 0 0.358049 -1.891664 -2.347689 15 1 0 -0.238181 -2.156716 -0.005615 16 1 0 -1.740284 -1.280204 -0.219859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084884 0.000000 3 H 1.083855 1.752241 0.000000 4 C 1.508216 2.138856 2.141943 0.000000 5 C 2.496974 3.309859 2.676120 1.316014 0.000000 6 H 2.748613 3.686124 2.522922 2.090585 1.073102 7 H 3.480807 4.197076 3.737621 2.092755 1.073713 8 H 2.203597 2.431221 3.050356 1.076440 2.073179 9 H 4.269891 5.284376 4.411884 4.151962 3.821158 10 C 3.361376 4.323456 3.681539 3.315171 3.273740 11 C 2.528106 3.449988 2.718974 3.054646 3.314895 12 H 3.516008 4.367488 4.088331 3.151475 3.217847 13 C 1.562334 2.169705 2.171508 2.528037 3.360998 14 H 3.036154 3.935625 2.845845 3.767962 3.880177 15 H 2.169835 2.428444 2.524048 3.450151 4.323379 16 H 2.171600 2.523859 3.055640 2.718872 3.681206 6 7 8 9 10 6 H 0.000000 7 H 1.823505 0.000000 8 H 3.040614 2.418837 0.000000 9 H 3.556510 4.245906 4.778929 0.000000 10 C 3.217516 3.820919 3.880622 1.073767 0.000000 11 C 3.150989 4.151521 3.768078 2.092905 1.316067 12 H 3.489477 3.556630 3.432397 1.823578 1.073078 13 C 3.515501 4.269415 3.036251 3.480797 2.496931 14 H 3.431701 4.778338 4.616711 2.418860 2.073146 15 H 4.367350 5.284181 3.935821 4.197100 3.309867 16 H 4.087909 4.411409 2.845903 3.737643 2.676101 11 12 13 14 15 11 C 0.000000 12 H 2.090512 0.000000 13 C 1.507980 2.748545 0.000000 14 H 1.076470 3.040521 2.203397 0.000000 15 H 2.138801 3.686002 1.085040 2.431266 0.000000 16 H 2.141818 2.522753 1.084005 3.050335 1.752280 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.793 H2-C1-C4=110.0702 H3-C1-C4=110.3785 C1-C4-C5=124.1475 C4-C5-H6=121.7703 C4-C5-H7=121.9354 H6-C5-H7=116.293 C1-C4-H8=115.9805 C5-C4-H8=119.7864 C4-C5-H9= 95.1664 H6-C5-H9= 67.7595 H7-C5-H9=106.0859 C4-C5-C10= 80.252 H6-C5-C10= 77.5352 H7-C5-C10=112.8434 H9-C5-C10= 15.0072 C5-C10-C11= 80.2391 C5-C10-H12= 77.5532 C11-C10-H12=121.7601 C10-C11-C13=124.1581 C10-C11-H14=119.7763 C13-C11-H14=115.9795 C11-C13-H15=110.073 C11-C13-H16=110.3761 H15-C13-H16=107.7744 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745801 1.171592 -0.233154 2 1 0 -1.211358 2.097695 0.087103 3 1 0 -0.775933 1.142990 -1.316213 4 6 0 -1.488098 -0.007540 0.344215 5 6 0 -1.615579 -1.168825 -0.261639 6 1 0 -1.221683 -1.339226 -1.245181 7 1 0 -2.112815 -1.999815 0.202119 8 1 0 -1.881449 0.123358 1.337625 9 1 0 2.113797 -1.999167 -0.202197 10 6 0 1.616079 -1.168409 0.261584 11 6 0 1.487975 -0.007071 -0.344154 12 1 0 1.222545 -1.338841 1.245241 13 6 0 0.745339 1.171605 0.233096 14 1 0 1.881102 0.123903 -1.337675 15 1 0 1.210850 2.098030 -0.086819 16 1 0 0.775451 1.142960 1.316304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8116390 2.9979984 2.0935689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1542331918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688060812 A.U. after 9 cycles Convg = 0.3657D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298696 0.000085453 -0.001083703 2 1 0.000220017 -0.000015575 -0.000033510 3 1 0.000116902 -0.000041456 -0.000248860 4 6 0.000448794 0.000575993 0.000578791 5 6 0.000460963 0.002994869 0.002002334 6 1 0.000177155 0.000325797 0.000094556 7 1 0.000044104 0.000268076 0.000307422 8 1 0.000016329 -0.000062862 0.000069933 9 1 0.000034314 -0.000395321 -0.000003657 10 6 -0.000213302 -0.003465260 -0.001195263 11 6 -0.000235238 -0.000863342 -0.000189176 12 1 -0.000206514 -0.000278085 -0.000147831 13 6 -0.000847577 0.000617668 -0.000224740 14 1 0.000016498 -0.000021723 0.000096464 15 1 -0.000226188 0.000067008 0.000033719 16 1 -0.000104953 0.000208760 -0.000056478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465260 RMS 0.000812329 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000034( 1) 3 H 1 0.000187( 2) 2 -0.000451( 16) 4 C 1 -0.000189( 3) 3 -0.000370( 17) 2 0.000030( 30) 0 5 C 4 -0.001127( 4) 1 -0.004851( 18) 3 -0.000724( 31) 0 6 H 5 -0.000009( 5) 4 0.000290( 19) 1 -0.000612( 32) 0 7 H 5 0.000084( 6) 4 -0.000400( 20) 1 0.000603( 33) 0 8 H 4 0.000005( 7) 1 -0.000192( 21) 5 0.000021( 34) 0 9 H 5 0.000297( 8) 4 -0.001471( 22) 1 -0.001197( 35) 0 10 C 5 0.004461( 9) 4 -0.000417( 23) 1 0.000074( 36) 0 11 C 10 -0.001168( 10) 5 -0.000864( 24) 4 0.006485( 37) 0 12 H 10 0.000013( 11) 5 0.000760( 25) 4 0.000069( 38) 0 13 C 11 -0.000056( 12) 10 -0.004660( 26) 5 -0.001040( 39) 0 14 H 11 -0.000008( 13) 10 0.000202( 27) 5 -0.000020( 40) 0 15 H 13 -0.000132( 14) 11 0.000230( 28) 10 -0.000315( 41) 0 16 H 13 0.000092( 15) 11 -0.000129( 29) 10 -0.000409( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006484916 RMS 0.001679627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 74 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37800 B2 0.00523 0.35897 B3 0.01222 0.01291 0.50396 B4 0.00629 0.00406 0.05928 0.74063 B5 -0.00027 -0.00820 0.00089 0.01588 0.39285 B6 0.00035 0.00185 0.00041 0.01042 0.00693 B7 0.00094 -0.00024 0.00815 0.00646 0.00117 B8 -0.00118 0.00174 0.00079 -0.00030 0.00234 B9 0.00292 -0.00309 -0.02976 -0.00339 -0.02015 B10 0.00277 0.01752 -0.01819 0.00009 0.01301 B11 -0.00274 -0.01004 -0.00280 0.01044 -0.00912 B12 -0.00722 0.00124 -0.03735 -0.02093 -0.00264 B13 0.00040 0.00079 0.00082 0.00128 0.00109 B14 0.00975 0.00387 -0.01145 -0.00172 0.00213 B15 -0.00423 -0.00730 0.00300 0.00114 -0.00380 A1 0.00577 0.01931 -0.02305 -0.02977 -0.00372 A2 -0.00787 0.02131 0.01528 0.00358 0.01158 A3 0.03021 0.03151 0.07212 0.18680 0.03021 A4 0.00032 0.00029 -0.00207 0.01367 0.00133 A5 0.00213 -0.00273 0.01044 0.01049 -0.02353 A6 -0.00100 0.00381 0.04174 -0.04151 -0.00624 A7 0.00416 0.03779 -0.00731 -0.04423 0.02299 A8 0.02171 -0.05805 -0.05009 0.23495 -0.03125 A9 0.01354 0.01733 -0.12756 0.00131 -0.00368 A10 0.00165 0.00464 0.00781 0.00111 0.00223 A11 0.01465 0.05049 -0.08261 0.01044 0.05013 A12 0.00146 -0.00139 -0.00073 0.00149 0.00091 A13 0.00026 -0.00731 0.01739 -0.00206 -0.00545 A14 -0.00160 0.00988 0.00334 0.00806 0.00638 D1 0.00375 0.00199 0.00899 -0.05431 0.00033 D2 -0.01174 -0.00057 0.00059 -0.05409 -0.01270 D3 -0.00046 0.00070 -0.01035 0.00458 0.01022 D4 0.00013 -0.00082 0.00479 -0.00078 -0.00446 D5 -0.00055 0.00112 -0.00354 0.01214 0.00342 D6 0.00589 0.01013 0.00048 0.02395 0.00199 D7 -0.00756 -0.04437 0.03937 -0.00062 -0.06152 D8 -0.01829 -0.05184 0.07225 -0.14422 -0.06528 D9 -0.00235 0.00093 -0.00302 0.00881 0.00126 D10 0.00266 -0.02684 -0.03089 -0.09230 -0.03669 D11 0.00068 -0.00409 0.00301 -0.00317 -0.00360 D12 0.00404 -0.00541 0.02782 0.01698 -0.00770 D13 -0.00228 -0.00317 0.00678 -0.03277 -0.00292 B6 B7 B8 B9 B10 B6 0.39368 B7 0.00141 0.38823 B8 0.00034 -0.00206 0.17024 B9 -0.00249 0.00009 -0.10291 0.26414 B10 0.00765 0.00433 -0.00265 0.03496 0.68128 B11 0.00384 0.00078 0.00714 -0.00338 0.01595 B12 -0.00009 0.00053 0.00202 -0.03286 0.06481 B13 0.00013 -0.00097 -0.00307 0.00419 0.00700 B14 0.00024 0.00022 -0.00166 0.00825 -0.00027 B15 0.00133 0.00025 0.00439 -0.00387 0.00824 A1 0.00008 0.00228 -0.00020 -0.01084 0.00478 A2 -0.00260 0.00813 -0.00465 -0.00852 -0.01306 A3 0.00214 -0.02246 -0.01552 0.09817 -0.06874 A4 -0.02142 0.00407 -0.00453 0.00256 -0.01879 A5 0.00083 -0.00295 -0.00377 0.00780 -0.01939 A6 0.00007 0.00079 -0.00020 -0.00444 -0.00401 A7 -0.00469 0.01236 1.24038 -0.67612 -0.03049 A8 0.00126 -0.01403 -1.20418 1.19219 0.06976 A9 -0.00553 -0.00832 0.03235 0.53363 0.20044 A10 0.00005 0.00105 0.00057 0.03546 -0.01902 A11 -0.00802 0.00022 -0.01560 0.10198 0.15045 A12 -0.00027 0.00045 -0.00172 0.00619 0.03824 A13 0.00120 0.00100 0.00070 -0.00754 -0.00843 A14 -0.00095 -0.00078 -0.00456 -0.01059 -0.00368 D1 -0.00152 -0.00089 -0.00077 0.00300 0.03477 D2 0.00114 -0.00168 0.00317 0.01091 0.00624 D3 0.00873 0.00033 0.00341 -0.03579 0.00564 D4 -0.00816 -0.00090 -0.00113 0.02190 0.00723 D5 -0.00097 0.00579 -0.00093 0.00170 -0.00177 D6 -0.00666 -0.00565 -0.14302 0.14325 0.06454 D7 0.01199 0.00374 0.17284 0.09737 -0.07760 D8 0.01026 0.00319 0.02997 -0.01786 -0.01394 D9 0.00042 -0.00083 -0.00381 -0.00107 0.03930 D10 0.00012 -0.00168 0.03698 0.21089 0.11406 D11 0.00022 0.00058 0.00818 -0.00884 0.00368 D12 0.00126 0.00067 0.00126 0.01128 -0.04857 D13 0.00000 0.00064 0.00072 -0.00112 0.01118 B11 B12 B13 B14 B15 B11 0.38706 B12 -0.00498 0.51848 B13 0.00118 0.00714 0.38655 B14 0.00177 0.00415 0.00113 0.38500 B15 -0.00391 0.01040 0.00046 0.00474 0.36998 A1 -0.00515 0.02529 -0.00001 -0.00417 -0.00105 A2 0.00673 0.00416 -0.00055 -0.00623 0.00345 A3 0.05008 -0.09777 -0.00264 0.00170 0.01960 A4 0.00023 0.00338 -0.00134 -0.00117 -0.00264 A5 -0.00270 0.00375 -0.00014 -0.00044 -0.00036 A6 0.00005 0.00024 -0.00024 -0.00063 0.00152 A7 0.02967 0.00333 0.02614 0.00406 0.00908 A8 -0.02178 -0.17318 -0.02351 0.02494 -0.00388 A9 0.05341 -0.07703 -0.01210 0.03738 -0.00130 A10 -0.01198 0.01035 -0.00239 0.00022 0.00067 A11 0.06089 0.02291 -0.02983 0.01710 0.00255 A12 0.00385 -0.04189 0.00188 0.00087 -0.00426 A13 -0.01005 0.04348 -0.00020 0.00209 -0.01207 A14 0.01181 0.04398 0.00353 -0.01692 0.00338 D1 0.00123 0.03283 0.00052 0.00492 0.00248 D2 -0.00949 0.04102 -0.00019 0.00323 -0.00165 D3 -0.00096 -0.00759 -0.00128 -0.00015 -0.00098 D4 0.00181 0.00391 -0.00086 0.00059 -0.00161 D5 0.00355 -0.00273 -0.00059 0.00056 0.00082 D6 -0.05837 0.02551 -0.01420 -0.00055 0.00916 D7 0.02303 -0.06085 0.01955 0.01728 -0.01817 D8 -0.09979 0.09588 0.00133 0.00165 -0.01143 D9 -0.00138 -0.00305 0.00338 0.00159 0.00072 D10 -0.01352 0.03613 0.00572 0.01811 0.00354 D11 -0.00581 -0.00805 -0.00496 0.00017 -0.00140 D12 -0.01681 -0.01682 0.00373 0.00679 0.01274 D13 -0.00030 0.01870 -0.00253 -0.01175 -0.00633 A1 A2 A3 A4 A5 A1 0.26289 A2 0.11196 0.29031 A3 -0.09160 0.00152 0.88988 A4 -0.00132 -0.00176 -0.03469 0.26893 A5 -0.00555 -0.00706 0.02289 0.09653 0.26827 A6 0.00485 0.02303 0.13593 -0.02079 0.00765 A7 0.02558 -0.02313 -0.20778 -0.00218 -0.00426 A8 -0.14835 -0.03166 1.01919 0.00105 0.00254 A9 -0.09265 -0.05624 0.53266 -0.01376 -0.01804 A10 -0.00271 -0.00431 0.00639 -0.00710 -0.00035 A11 -0.03664 0.03510 0.23644 -0.01625 -0.01371 A12 -0.00134 0.00161 0.01108 -0.00099 0.00050 A13 0.00079 -0.00487 -0.02565 0.00088 0.00005 A14 -0.00196 0.00574 0.02195 -0.00193 -0.00213 D1 -0.02733 -0.06022 -0.08307 -0.00101 0.00579 D2 0.04490 -0.03784 -0.17430 0.00093 0.00112 D3 0.00334 0.00191 -0.01214 -0.01055 -0.04775 D4 -0.00533 -0.00198 0.00196 0.04724 0.01652 D5 0.00421 -0.01033 -0.02708 -0.00501 0.00381 D6 -0.00555 -0.00877 -0.04446 0.00479 -0.00048 D7 -0.02471 -0.07705 0.20410 -0.02246 0.02338 D8 0.04748 -0.08266 -0.44744 0.01821 0.01545 D9 -0.00050 -0.00196 0.00353 -0.00212 -0.00093 D10 -0.02327 -0.06656 -0.00846 -0.00374 -0.00018 D11 0.00121 -0.00059 -0.00445 0.00163 0.00081 D12 -0.00729 -0.00245 0.01982 0.00050 0.00122 D13 0.01460 -0.00779 -0.10979 0.00221 0.00109 A6 A7 A8 A9 A10 A6 0.29796 A7 -0.00548 13.04645 A8 -0.00200 -13.01040 16.28081 A9 -0.01501 -0.12203 2.80250 3.28952 A10 -0.00135 -0.04902 0.07768 0.07792 0.19747 A11 -0.00670 -0.12503 0.62284 0.84519 0.00904 A12 0.00059 -0.00867 0.02224 0.00718 -0.00610 A13 0.00123 0.03630 -0.08938 -0.10400 -0.00169 A14 -0.00121 -0.03297 -0.02507 -0.02720 -0.00212 D1 -0.00023 -0.01668 -0.11704 0.05079 0.00172 D2 0.00197 0.04293 -0.19885 -0.02889 -0.00081 D3 -0.00846 -0.01518 0.05024 -0.01681 -0.00858 D4 -0.00460 0.01720 -0.04458 0.03772 -0.00543 D5 -0.02687 -0.00719 0.01697 0.00781 0.00025 D6 0.00024 -1.02858 1.17910 0.00991 0.10772 D7 -0.00297 1.21035 -0.00972 1.17174 -0.07797 D8 0.00835 0.47772 -0.72413 -0.31488 0.04526 D9 0.00052 -0.12162 0.17786 0.01353 -0.00215 D10 -0.00375 0.10528 1.14334 1.33684 0.00637 D11 -0.00007 -0.02177 0.01213 -0.01516 -0.02669 D12 0.00240 0.00027 0.06344 -0.11996 -0.00318 D13 -0.00006 0.04212 -0.09782 -0.03322 0.00613 A11 A12 A13 A14 D1 A11 0.94317 A12 0.15063 0.29847 A13 -0.02957 0.00504 0.26459 A14 0.01029 -0.02160 0.08658 0.26769 D1 0.03500 0.00110 -0.00944 0.00507 0.20205 D2 -0.09992 -0.00397 0.00573 -0.00752 0.10563 D3 -0.00478 -0.00107 0.00178 0.00237 0.00367 D4 0.00943 -0.00007 -0.00261 -0.00137 0.00272 D5 -0.00020 0.00049 -0.00003 -0.00078 0.01538 D6 0.05672 -0.01515 0.01400 -0.00388 0.00630 D7 -0.10685 0.01478 -0.02049 -0.06094 -0.03502 D8 -0.46179 -0.03775 0.05029 -0.07478 0.03505 D9 0.00209 0.01764 0.00030 -0.00003 0.00017 D10 0.12744 -0.02842 -0.01296 -0.07071 0.03186 D11 0.02330 0.02673 -0.00341 0.00322 -0.00081 D12 -0.11296 0.00599 -0.01492 -0.05974 -0.02753 D13 -0.06708 0.00532 0.05470 0.01405 0.01194 D2 D3 D4 D5 D6 D2 0.23878 D3 -0.00124 0.15257 D4 -0.00314 -0.03222 0.13711 D5 0.03552 -0.02018 -0.01554 0.09871 D6 0.01417 0.00504 -0.00702 0.00381 2.77359 D7 0.13152 -0.10157 -0.04670 -0.00245 -2.66154 D8 0.24581 -0.00180 -0.00005 -0.00563 0.57169 D9 0.00088 -0.00056 -0.00376 -0.00170 0.38764 D10 0.07241 -0.00486 0.01343 0.00111 0.14912 D11 0.00247 0.00016 -0.00026 -0.00164 0.01384 D12 -0.00548 0.00075 -0.00213 0.00176 -0.01508 D13 0.03278 0.00051 -0.00080 -0.00279 0.02102 D7 D8 D9 D10 D11 D7 3.80820 D8 -0.09594 1.24705 D9 -0.35713 -0.12241 0.27501 D10 0.67124 0.44676 0.03497 1.17612 D11 -0.01110 0.01004 0.00408 -0.05887 0.09916 D12 0.07288 0.06299 -0.00698 0.01403 -0.01485 D13 0.02003 0.18956 0.00651 0.16664 -0.01739 D12 D13 D12 0.18748 D13 -0.07443 0.20534 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.77443 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 77 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05013 0.00000 -0.00011 0.00013 0.00002 2.05015 B2 2.04819 0.00005 -0.00017 0.00040 0.00023 2.04842 B3 2.85011 -0.00004 0.00004 -0.00018 -0.00014 2.84997 B4 2.48691 -0.00004 -0.00001 -0.00007 -0.00008 2.48683 B5 2.02787 0.00006 -0.00013 0.00036 0.00023 2.02810 B6 2.02902 -0.00002 0.00004 -0.00010 -0.00006 2.02896 B7 2.03418 -0.00001 0.00000 -0.00003 -0.00003 2.03414 B8 7.22094 -0.00001 0.00008 -0.00041 -0.00033 7.22061 B9 6.18647 0.00003 0.00000 -0.00001 -0.00001 6.18646 B10 2.48701 0.00000 0.00003 -0.00003 0.00001 2.48701 B11 2.02782 0.00007 -0.00015 0.00043 0.00028 2.02811 B12 2.84967 0.00003 -0.00001 0.00013 0.00012 2.84979 B13 2.03423 -0.00001 0.00003 -0.00007 -0.00004 2.03419 B14 2.05043 -0.00001 0.00010 -0.00014 -0.00004 2.05038 B15 2.04847 0.00005 0.00004 0.00011 0.00015 2.04862 A1 1.88134 0.00002 0.00006 -0.00002 0.00004 1.88138 A2 1.92647 -0.00005 -0.00006 -0.00020 -0.00026 1.92621 A3 2.16678 -0.00004 -0.00002 -0.00010 -0.00012 2.16666 A4 2.12529 -0.00002 0.00002 -0.00011 -0.00009 2.12520 A5 2.12817 0.00000 -0.00001 0.00001 0.00000 2.12817 A6 2.02424 0.00001 0.00002 0.00010 0.00011 2.02435 A7 1.66097 -0.00001 0.00001 0.00003 0.00005 1.66102 A8 1.40066 0.00003 0.00000 0.00004 0.00004 1.40070 A9 1.40044 -0.00004 -0.00001 -0.00009 -0.00009 1.40035 A10 1.35356 0.00000 0.00000 0.00007 0.00007 1.35363 A11 2.16697 -0.00008 -0.00003 -0.00014 -0.00016 2.16681 A12 2.09049 0.00001 0.00000 0.00006 0.00006 2.09055 A13 1.92114 0.00005 0.00002 0.00028 0.00031 1.92144 A14 1.92643 -0.00004 -0.00003 -0.00011 -0.00014 1.92629 D1 2.09866 -0.00010 -0.00011 -0.00055 -0.00066 2.09800 D2 0.49825 0.00006 0.00004 0.00035 0.00039 0.49864 D3 -0.04360 0.00000 0.00002 0.00004 0.00007 -0.04353 D4 3.09057 0.00001 0.00001 0.00009 0.00010 3.09068 D5 3.08257 0.00000 0.00001 -0.00004 -0.00003 3.08254 D6 1.12546 -0.00002 0.00001 0.00003 0.00004 1.12550 D7 1.15465 0.00008 0.00002 0.00010 0.00012 1.15477 D8 -0.92306 0.00004 -0.00002 -0.00004 -0.00006 -0.92312 D9 1.27252 0.00000 -0.00001 0.00004 0.00003 1.27255 D10 1.15464 0.00005 0.00001 0.00016 0.00017 1.15481 D11 -1.92564 0.00002 0.00002 0.00029 0.00031 -1.92533 D12 -3.71082 0.00011 0.00010 0.00043 0.00053 -3.71030 D13 0.49814 -0.00002 0.00000 -0.00016 -0.00016 0.49798 Item Value Threshold Pt 74 Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in energy=-2.036929D-07 Optimization completed. -- Optimized point # 74 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0849 -DE/DX = 0.0 ! ! B2 1.084 -DE/DX = 0.0002 ! ! B3 1.5081 -DE/DX = -0.0002 ! ! B4 1.316 -DE/DX = -0.0011 ! ! B5 1.0732 -DE/DX = 0.0 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0764 -DE/DX = 0.0 ! ! B8 3.821 -DE/DX = 0.0003 ! ! B9 3.2737 -DE/DX = 0.0045 ! ! B10 1.3161 -DE/DX = -0.0012 ! ! B11 1.0732 -DE/DX = 0.0 ! ! B12 1.508 -DE/DX = -0.0001 ! ! B13 1.0764 -DE/DX = 0.0 ! ! B14 1.085 -DE/DX = -0.0001 ! ! B15 1.0841 -DE/DX = 0.0001 ! ! A1 107.7954 -DE/DX = -0.0005 ! ! A2 110.3636 -DE/DX = -0.0004 ! ! A3 124.1406 -DE/DX = -0.0049 ! ! A4 121.7652 -DE/DX = 0.0003 ! ! A5 121.9352 -DE/DX = -0.0004 ! ! A6 115.9869 -DE/DX = -0.0002 ! ! A7 95.1692 -DE/DX = -0.0015 ! ! A8 80.2543 -DE/DX = -0.0004 ! ! A9 80.2339 -DE/DX = -0.0009 ! ! A10 77.5571 -DE/DX = 0.0008 ! ! A11 124.1489 -DE/DX = -0.0047 ! ! A12 119.7797 -DE/DX = 0.0002 ! ! A13 110.0907 -DE/DX = 0.0002 ! ! A14 110.3682 -DE/DX = -0.0001 ! ! D1 120.2067 -DE/DX = 0.0 ! ! D2 28.57 -DE/DX = -0.0007 ! ! D3 -2.4941 -DE/DX = -0.0006 ! ! D4 177.0827 -DE/DX = 0.0006 ! ! D5 176.6164 -DE/DX = 0.0 ! ! D6 64.4863 -DE/DX = -0.0012 ! ! D7 66.1633 -DE/DX = 0.0001 ! ! D8 -52.8908 -DE/DX = 0.0065 ! ! D9 72.9116 -DE/DX = 0.0001 ! ! D10 66.1658 -DE/DX = -0.001 ! ! D11 -110.3134 -DE/DX = 0.0 ! ! D12 -212.5843 -DE/DX = -0.0003 ! ! D13 28.532 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.41887 NET REACTION COORDINATE UP TO THIS POINT = 7.39240 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086535( 1) 3 3 H 1 1.087939( 2) 2 107.689( 16) 4 4 C 1 1.507485( 3) 3 110.363( 17) 2 120.141( 30) 0 5 5 C 4 1.315793( 4) 1 124.211( 18) 3 28.246( 31) 0 6 6 H 5 1.076955( 5) 4 121.696( 19) 1 -2.492( 32) 0 7 7 H 5 1.072618( 6) 4 121.951( 20) 1 177.113( 33) 0 8 8 H 4 1.076251( 7) 1 115.954( 21) 5 176.641( 34) 0 9 9 H 5 3.837795( 8) 4 94.799( 22) 1 64.412( 35) 0 10 10 C 5 3.290479( 9) 4 80.006( 23) 1 66.136( 36) 0 11 11 C 10 1.315541( 10) 5 79.981( 24) 4 -52.769( 37) 0 12 12 H 10 1.077700( 11) 5 77.645( 25) 4 73.089( 38) 0 13 13 C 11 1.508480( 12) 10 124.199( 26) 5 66.171( 39) 0 14 14 H 11 1.075670( 13) 10 119.791( 27) 5 -110.377( 40) 0 15 15 H 13 1.083495( 14) 11 110.102( 28) 10 -212.979( 41) 0 16 16 H 13 1.084912( 15) 11 110.368( 29) 10 28.099( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086535 3 1 0 1.036500 0.000000 -0.330575 4 6 0 -0.715377 1.222193 -0.516711 5 6 0 -0.396505 1.851848 -1.627191 6 1 0 0.441859 1.546264 -2.230181 7 1 0 -0.959152 2.692069 -1.984911 8 1 0 -1.569357 1.544402 0.053567 9 1 0 -1.268567 -1.093404 -3.927989 10 6 0 -1.430818 -1.013085 -2.872024 11 6 0 -0.549107 -1.448295 -1.998052 12 1 0 -2.353407 -0.549049 -2.563904 13 6 0 -0.695048 -1.305498 -0.503455 14 1 0 0.369050 -1.891739 -2.340705 15 1 0 -0.244897 -2.154282 -0.002563 16 1 0 -1.743880 -1.275015 -0.227668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086535 0.000000 3 H 1.087939 1.755714 0.000000 4 C 1.507485 2.139139 2.144172 0.000000 5 C 2.496859 3.309209 2.676575 1.315793 0.000000 6 H 2.749523 3.686024 2.520522 2.092892 1.076955 7 H 3.479523 4.195354 3.737204 2.091788 1.072618 8 H 2.202482 2.432093 3.053396 1.076251 2.072452 9 H 4.270116 5.286799 4.410244 4.159907 3.837795 10 C 3.364833 4.329407 3.684150 3.325029 3.290479 11 C 2.528100 3.451631 2.718858 3.058353 3.324420 12 H 3.523291 4.377863 4.096423 3.164086 3.235924 13 C 1.562333 2.171516 2.175424 2.527807 3.364631 14 H 3.032124 3.932029 2.839858 3.768224 3.887109 15 H 2.168158 2.426322 2.527944 3.447648 4.325676 16 H 2.172237 2.528618 3.060517 2.716139 3.681217 6 7 8 9 10 6 H 0.000000 7 H 1.826434 0.000000 8 H 3.043107 2.417620 0.000000 9 H 3.574347 4.266275 4.785529 0.000000 10 C 3.235606 3.838959 3.888318 1.071372 0.000000 11 C 3.162796 4.160640 3.769123 2.090029 1.315541 12 H 3.509305 3.575476 3.442154 1.825905 1.077700 13 C 3.522313 4.271418 3.032593 3.478698 2.497395 14 H 3.440550 4.785605 4.614870 2.416319 2.072163 15 H 4.373551 5.284599 3.929072 4.193129 3.307952 16 H 4.092326 4.409248 2.838779 3.735141 2.675675 11 12 13 14 15 11 C 0.000000 12 H 2.093879 0.000000 13 C 1.508480 2.750967 0.000000 14 H 1.075670 3.043749 2.202606 0.000000 15 H 2.138443 3.685520 1.083495 2.431618 0.000000 16 H 2.142841 2.521220 1.084912 3.051188 1.752350 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6892 H2-C1-C4=110.0453 H3-C1-C4=110.3628 C1-C4-C5=124.2115 C4-C5-H6=121.6956 C4-C5-H7=121.9512 H6-C5-H7=116.3521 C1-C4-H8=115.9537 C5-C4-H8=119.7504 C4-C5-H9= 94.7985 H6-C5-H9= 67.8807 H7-C5-H9=106.3812 C4-C5-C10= 80.0061 H6-C5-C10= 77.6329 H7-C5-C10=113.0153 H9-C5-C10= 14.8917 C5-C10-C11= 79.9814 C5-C10-H12= 77.6453 C11-C10-H12=121.7536 C10-C11-C13=124.1992 C10-C11-H14=119.7911 C13-C11-H14=115.9267 C11-C13-H15=110.1017 C11-C13-H16=110.3682 H15-C13-H16=107.8268 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745810 1.169038 0.234214 2 1 0 1.213090 2.097559 -0.082102 3 1 0 0.775486 1.137604 1.321294 4 6 0 1.489614 -0.007269 -0.345068 5 6 0 1.623685 -1.168270 0.259428 6 1 0 1.232167 -1.340113 1.247869 7 1 0 2.122209 -1.996240 -0.205811 8 1 0 1.879229 0.125201 -1.339537 9 1 0 -2.124135 -1.992689 0.206073 10 6 0 -1.625623 -1.166491 -0.259460 11 6 0 -1.489801 -0.006119 0.345301 12 1 0 -1.234264 -1.339826 -1.248516 13 6 0 -0.744499 1.170171 -0.234680 14 1 0 -1.878472 0.127173 1.339401 15 1 0 -1.207699 2.097176 0.081658 16 1 0 -0.772730 1.137794 -1.318742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8205057 2.9811310 2.0878708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0124710092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688196801 A.U. after 12 cycles Convg = 0.8417D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002997274 -0.000027671 -0.000619868 2 1 0.000140167 -0.000099334 -0.001149204 3 1 -0.002583172 -0.000176399 0.000507920 4 6 0.000295247 0.000641135 0.000512940 5 6 0.003117287 0.001516666 0.000565501 6 1 -0.002044740 0.001198837 0.001572353 7 1 -0.000299067 0.000850770 -0.000052246 8 1 -0.000129769 -0.000028247 0.000183422 9 1 0.000115508 -0.000452640 -0.001780534 10 6 -0.003485908 -0.001565212 0.001046359 11 6 -0.000455462 -0.000783346 0.000914588 12 1 0.002676295 -0.001761071 -0.001120529 13 6 -0.001517508 0.001655775 -0.000688867 14 1 0.000526473 -0.000260956 -0.000134789 15 1 0.000126659 -0.000854921 0.000435550 16 1 0.000520717 0.000146613 -0.000192598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485908 RMS 0.001284101 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001149( 1) 3 H 1 -0.002615( 2) 2 -0.000288( 16) 4 C 1 0.000077( 3) 3 -0.000195( 17) 2 0.000194( 30) 0 5 C 4 -0.000799( 4) 1 -0.004434( 18) 3 -0.000809( 31) 0 6 H 5 -0.002812( 5) 4 0.000547( 19) 1 -0.000572( 32) 0 7 H 5 0.000841( 6) 4 -0.000158( 20) 1 0.000552( 33) 0 8 H 4 0.000192( 7) 1 -0.000244( 21) 5 0.000016( 34) 0 9 H 5 0.001389( 8) 4 0.008718( 22) 1 -0.000892( 35) 0 10 C 5 0.003388( 9) 4 -0.011306( 23) 1 -0.000958( 36) 0 11 C 10 -0.000282( 10) 5 -0.001139( 24) 4 0.005857( 37) 0 12 H 10 -0.003370( 11) 5 0.000823( 25) 4 0.000057( 38) 0 13 C 11 -0.000268( 12) 10 -0.003867( 26) 5 -0.001464( 39) 0 14 H 11 0.000600( 13) 10 0.000121( 27) 5 -0.000010( 40) 0 15 H 13 0.000924( 14) 11 0.000046( 28) 10 -0.000554( 41) 0 16 H 13 -0.000548( 15) 11 -0.000080( 29) 10 -0.000320( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011305809 RMS 0.002780611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 75 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37800 B2 0.00523 0.35897 B3 0.01222 0.01291 0.50396 B4 0.00629 0.00406 0.05928 0.74063 B5 -0.00027 -0.00820 0.00089 0.01588 0.39285 B6 0.00035 0.00185 0.00041 0.01042 0.00693 B7 0.00094 -0.00024 0.00815 0.00646 0.00117 B8 -0.00118 0.00174 0.00079 -0.00030 0.00234 B9 0.00292 -0.00309 -0.02976 -0.00339 -0.02015 B10 0.00277 0.01752 -0.01819 0.00009 0.01301 B11 -0.00274 -0.01004 -0.00280 0.01044 -0.00912 B12 -0.00722 0.00124 -0.03735 -0.02093 -0.00264 B13 0.00040 0.00079 0.00082 0.00128 0.00109 B14 0.00975 0.00387 -0.01145 -0.00172 0.00213 B15 -0.00423 -0.00730 0.00300 0.00114 -0.00380 A1 0.00577 0.01931 -0.02305 -0.02977 -0.00372 A2 -0.00787 0.02131 0.01528 0.00358 0.01158 A3 0.03021 0.03151 0.07212 0.18680 0.03021 A4 0.00032 0.00029 -0.00207 0.01367 0.00133 A5 0.00213 -0.00273 0.01044 0.01049 -0.02353 A6 -0.00100 0.00381 0.04174 -0.04151 -0.00624 A7 0.00416 0.03779 -0.00731 -0.04423 0.02299 A8 0.02171 -0.05805 -0.05009 0.23495 -0.03125 A9 0.01354 0.01733 -0.12756 0.00131 -0.00368 A10 0.00165 0.00464 0.00781 0.00111 0.00223 A11 0.01465 0.05049 -0.08261 0.01044 0.05013 A12 0.00146 -0.00139 -0.00073 0.00149 0.00091 A13 0.00026 -0.00731 0.01739 -0.00206 -0.00545 A14 -0.00160 0.00988 0.00334 0.00806 0.00638 D1 0.00375 0.00199 0.00899 -0.05431 0.00033 D2 -0.01174 -0.00057 0.00059 -0.05409 -0.01270 D3 -0.00046 0.00070 -0.01035 0.00458 0.01022 D4 0.00013 -0.00082 0.00479 -0.00078 -0.00446 D5 -0.00055 0.00112 -0.00354 0.01214 0.00342 D6 0.00589 0.01013 0.00048 0.02395 0.00199 D7 -0.00756 -0.04437 0.03937 -0.00062 -0.06152 D8 -0.01829 -0.05184 0.07225 -0.14422 -0.06528 D9 -0.00235 0.00093 -0.00302 0.00881 0.00126 D10 0.00266 -0.02684 -0.03089 -0.09230 -0.03669 D11 0.00068 -0.00409 0.00301 -0.00317 -0.00360 D12 0.00404 -0.00541 0.02782 0.01698 -0.00770 D13 -0.00228 -0.00317 0.00678 -0.03277 -0.00292 B6 B7 B8 B9 B10 B6 0.39368 B7 0.00141 0.38823 B8 0.00034 -0.00206 0.17024 B9 -0.00249 0.00009 -0.10291 0.26414 B10 0.00765 0.00433 -0.00265 0.03496 0.68128 B11 0.00384 0.00078 0.00714 -0.00338 0.01595 B12 -0.00009 0.00053 0.00202 -0.03286 0.06481 B13 0.00013 -0.00097 -0.00307 0.00419 0.00700 B14 0.00024 0.00022 -0.00166 0.00825 -0.00027 B15 0.00133 0.00025 0.00439 -0.00387 0.00824 A1 0.00008 0.00228 -0.00020 -0.01084 0.00478 A2 -0.00260 0.00813 -0.00465 -0.00852 -0.01306 A3 0.00214 -0.02246 -0.01552 0.09817 -0.06874 A4 -0.02142 0.00407 -0.00453 0.00256 -0.01879 A5 0.00083 -0.00295 -0.00377 0.00780 -0.01939 A6 0.00007 0.00079 -0.00020 -0.00444 -0.00401 A7 -0.00469 0.01236 1.24038 -0.67612 -0.03049 A8 0.00126 -0.01403 -1.20418 1.19219 0.06976 A9 -0.00553 -0.00832 0.03235 0.53363 0.20044 A10 0.00005 0.00105 0.00057 0.03546 -0.01902 A11 -0.00802 0.00022 -0.01560 0.10198 0.15045 A12 -0.00027 0.00045 -0.00172 0.00619 0.03824 A13 0.00120 0.00100 0.00070 -0.00754 -0.00843 A14 -0.00095 -0.00078 -0.00456 -0.01059 -0.00368 D1 -0.00152 -0.00089 -0.00077 0.00300 0.03477 D2 0.00114 -0.00168 0.00317 0.01091 0.00624 D3 0.00873 0.00033 0.00341 -0.03579 0.00564 D4 -0.00816 -0.00090 -0.00113 0.02190 0.00723 D5 -0.00097 0.00579 -0.00093 0.00170 -0.00177 D6 -0.00666 -0.00565 -0.14302 0.14325 0.06454 D7 0.01199 0.00374 0.17284 0.09737 -0.07760 D8 0.01026 0.00319 0.02997 -0.01786 -0.01394 D9 0.00042 -0.00083 -0.00381 -0.00107 0.03930 D10 0.00012 -0.00168 0.03698 0.21089 0.11406 D11 0.00022 0.00058 0.00818 -0.00884 0.00368 D12 0.00126 0.00067 0.00126 0.01128 -0.04857 D13 0.00000 0.00064 0.00072 -0.00112 0.01118 B11 B12 B13 B14 B15 B11 0.38706 B12 -0.00498 0.51848 B13 0.00118 0.00714 0.38655 B14 0.00177 0.00415 0.00113 0.38500 B15 -0.00391 0.01040 0.00046 0.00474 0.36998 A1 -0.00515 0.02529 -0.00001 -0.00417 -0.00105 A2 0.00673 0.00416 -0.00055 -0.00623 0.00345 A3 0.05008 -0.09777 -0.00264 0.00170 0.01960 A4 0.00023 0.00338 -0.00134 -0.00117 -0.00264 A5 -0.00270 0.00375 -0.00014 -0.00044 -0.00036 A6 0.00005 0.00024 -0.00024 -0.00063 0.00152 A7 0.02967 0.00333 0.02614 0.00406 0.00908 A8 -0.02178 -0.17318 -0.02351 0.02494 -0.00388 A9 0.05341 -0.07703 -0.01210 0.03738 -0.00130 A10 -0.01198 0.01035 -0.00239 0.00022 0.00067 A11 0.06089 0.02291 -0.02983 0.01710 0.00255 A12 0.00385 -0.04189 0.00188 0.00087 -0.00426 A13 -0.01005 0.04348 -0.00020 0.00209 -0.01207 A14 0.01181 0.04398 0.00353 -0.01692 0.00338 D1 0.00123 0.03283 0.00052 0.00492 0.00248 D2 -0.00949 0.04102 -0.00019 0.00323 -0.00165 D3 -0.00096 -0.00759 -0.00128 -0.00015 -0.00098 D4 0.00181 0.00391 -0.00086 0.00059 -0.00161 D5 0.00355 -0.00273 -0.00059 0.00056 0.00082 D6 -0.05837 0.02551 -0.01420 -0.00055 0.00916 D7 0.02303 -0.06085 0.01955 0.01728 -0.01817 D8 -0.09979 0.09588 0.00133 0.00165 -0.01143 D9 -0.00138 -0.00305 0.00338 0.00159 0.00072 D10 -0.01352 0.03613 0.00572 0.01811 0.00354 D11 -0.00581 -0.00805 -0.00496 0.00017 -0.00140 D12 -0.01681 -0.01682 0.00373 0.00679 0.01274 D13 -0.00030 0.01870 -0.00253 -0.01175 -0.00633 A1 A2 A3 A4 A5 A1 0.26289 A2 0.11196 0.29031 A3 -0.09160 0.00152 0.88988 A4 -0.00132 -0.00176 -0.03469 0.26893 A5 -0.00555 -0.00706 0.02289 0.09653 0.26827 A6 0.00485 0.02303 0.13593 -0.02079 0.00765 A7 0.02558 -0.02313 -0.20778 -0.00218 -0.00426 A8 -0.14835 -0.03166 1.01919 0.00105 0.00254 A9 -0.09265 -0.05624 0.53266 -0.01376 -0.01804 A10 -0.00271 -0.00431 0.00639 -0.00710 -0.00035 A11 -0.03664 0.03510 0.23644 -0.01625 -0.01371 A12 -0.00134 0.00161 0.01108 -0.00099 0.00050 A13 0.00079 -0.00487 -0.02565 0.00088 0.00005 A14 -0.00196 0.00574 0.02195 -0.00193 -0.00213 D1 -0.02733 -0.06022 -0.08307 -0.00101 0.00579 D2 0.04490 -0.03784 -0.17430 0.00093 0.00112 D3 0.00334 0.00191 -0.01214 -0.01055 -0.04775 D4 -0.00533 -0.00198 0.00196 0.04724 0.01652 D5 0.00421 -0.01033 -0.02708 -0.00501 0.00381 D6 -0.00555 -0.00877 -0.04446 0.00479 -0.00048 D7 -0.02471 -0.07705 0.20410 -0.02246 0.02338 D8 0.04748 -0.08266 -0.44744 0.01821 0.01545 D9 -0.00050 -0.00196 0.00353 -0.00212 -0.00093 D10 -0.02327 -0.06656 -0.00846 -0.00374 -0.00018 D11 0.00121 -0.00059 -0.00445 0.00163 0.00081 D12 -0.00729 -0.00245 0.01982 0.00050 0.00122 D13 0.01460 -0.00779 -0.10979 0.00221 0.00109 A6 A7 A8 A9 A10 A6 0.29796 A7 -0.00548 13.04645 A8 -0.00200 -13.01040 16.28081 A9 -0.01501 -0.12203 2.80250 3.28952 A10 -0.00135 -0.04902 0.07768 0.07792 0.19747 A11 -0.00670 -0.12503 0.62284 0.84519 0.00904 A12 0.00059 -0.00867 0.02224 0.00718 -0.00610 A13 0.00123 0.03630 -0.08938 -0.10400 -0.00169 A14 -0.00121 -0.03297 -0.02507 -0.02720 -0.00212 D1 -0.00023 -0.01668 -0.11704 0.05079 0.00172 D2 0.00197 0.04293 -0.19885 -0.02889 -0.00081 D3 -0.00846 -0.01518 0.05024 -0.01681 -0.00858 D4 -0.00460 0.01720 -0.04458 0.03772 -0.00543 D5 -0.02687 -0.00719 0.01697 0.00781 0.00025 D6 0.00024 -1.02858 1.17910 0.00991 0.10772 D7 -0.00297 1.21035 -0.00972 1.17174 -0.07797 D8 0.00835 0.47772 -0.72413 -0.31488 0.04526 D9 0.00052 -0.12162 0.17786 0.01353 -0.00215 D10 -0.00375 0.10528 1.14334 1.33684 0.00637 D11 -0.00007 -0.02177 0.01213 -0.01516 -0.02669 D12 0.00240 0.00027 0.06344 -0.11996 -0.00318 D13 -0.00006 0.04212 -0.09782 -0.03322 0.00613 A11 A12 A13 A14 D1 A11 0.94317 A12 0.15063 0.29847 A13 -0.02957 0.00504 0.26459 A14 0.01029 -0.02160 0.08658 0.26769 D1 0.03500 0.00110 -0.00944 0.00507 0.20205 D2 -0.09992 -0.00397 0.00573 -0.00752 0.10563 D3 -0.00478 -0.00107 0.00178 0.00237 0.00367 D4 0.00943 -0.00007 -0.00261 -0.00137 0.00272 D5 -0.00020 0.00049 -0.00003 -0.00078 0.01538 D6 0.05672 -0.01515 0.01400 -0.00388 0.00630 D7 -0.10685 0.01478 -0.02049 -0.06094 -0.03502 D8 -0.46179 -0.03775 0.05029 -0.07478 0.03505 D9 0.00209 0.01764 0.00030 -0.00003 0.00017 D10 0.12744 -0.02842 -0.01296 -0.07071 0.03186 D11 0.02330 0.02673 -0.00341 0.00322 -0.00081 D12 -0.11296 0.00599 -0.01492 -0.05974 -0.02753 D13 -0.06708 0.00532 0.05470 0.01405 0.01194 D2 D3 D4 D5 D6 D2 0.23878 D3 -0.00124 0.15257 D4 -0.00314 -0.03222 0.13711 D5 0.03552 -0.02018 -0.01554 0.09871 D6 0.01417 0.00504 -0.00702 0.00381 2.77359 D7 0.13152 -0.10157 -0.04670 -0.00245 -2.66154 D8 0.24581 -0.00180 -0.00005 -0.00563 0.57169 D9 0.00088 -0.00056 -0.00376 -0.00170 0.38764 D10 0.07241 -0.00486 0.01343 0.00111 0.14912 D11 0.00247 0.00016 -0.00026 -0.00164 0.01384 D12 -0.00548 0.00075 -0.00213 0.00176 -0.01508 D13 0.03278 0.00051 -0.00080 -0.00279 0.02102 D7 D8 D9 D10 D11 D7 3.80820 D8 -0.09594 1.24705 D9 -0.35713 -0.12241 0.27501 D10 0.67124 0.44676 0.03497 1.17612 D11 -0.01110 0.01004 0.00408 -0.05887 0.09916 D12 0.07288 0.06299 -0.00698 0.01403 -0.01485 D13 0.02003 0.18956 0.00651 0.16664 -0.01739 D12 D13 D12 0.18748 D13 -0.07443 0.20534 ANGLE THETA= 90.92793 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 76 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05325 -0.00110 0.00000 -0.00288 -0.00288 2.05038 B2 2.05591 -0.00282 0.00000 -0.00781 -0.00781 2.04810 B3 2.84873 0.00012 0.00000 0.00066 0.00066 2.84940 B4 2.48649 0.00012 0.00000 0.00023 0.00023 2.48671 B5 2.03515 -0.00288 0.00000 -0.00733 -0.00733 2.02782 B6 2.02695 0.00083 0.00000 0.00208 0.00208 2.02903 B7 2.03382 0.00018 0.00000 0.00042 0.00042 2.03424 B8 7.25238 0.00127 0.00000 0.00305 0.00305 7.25543 B9 6.21810 0.00043 0.00000 -0.00046 -0.00046 6.21764 B10 2.48601 0.00010 0.00000 0.00098 0.00098 2.48699 B11 2.03656 -0.00350 0.00000 -0.00880 -0.00880 2.02776 B12 2.85061 -0.00024 0.00000 -0.00066 -0.00066 2.84995 B13 2.03272 0.00062 0.00000 0.00154 0.00154 2.03426 B14 2.04751 0.00107 0.00000 0.00285 0.00285 2.05036 B15 2.05019 -0.00064 0.00000 -0.00192 -0.00192 2.04826 A1 1.87953 0.00014 0.00000 0.00088 0.00088 1.88041 A2 1.92619 0.00007 0.00000 0.00072 0.00072 1.92692 A3 2.16790 -0.00017 0.00000 -0.00003 -0.00003 2.16787 A4 2.12399 0.00022 0.00000 0.00108 0.00108 2.12507 A5 2.12845 -0.00006 0.00000 -0.00033 -0.00033 2.12811 A6 2.02377 -0.00002 0.00000 -0.00029 -0.00029 2.02349 A7 1.65455 0.00120 0.00000 0.00053 0.00053 1.65508 A8 1.39637 -0.00060 0.00000 0.00004 0.00004 1.39641 A9 1.39594 0.00003 0.00000 0.00013 0.00013 1.39607 A10 1.35517 0.00022 0.00000 0.00038 0.00038 1.35554 A11 2.16768 -0.00027 0.00000 0.00011 0.00011 2.16779 A12 2.09075 0.00001 0.00000 -0.00030 -0.00030 2.09045 A13 1.92164 -0.00012 0.00000 -0.00111 -0.00111 1.92052 A14 1.92629 0.00003 0.00000 0.00061 0.00061 1.92690 D1 2.09686 0.00011 0.00000 0.00143 0.00143 2.09829 D2 0.49299 -0.00024 0.00000 -0.00139 -0.00139 0.49161 D3 -0.04350 -0.00005 0.00000 -0.00004 -0.00004 -0.04354 D4 3.09120 0.00010 0.00000 -0.00039 -0.00039 3.09081 D5 3.08296 0.00003 0.00000 0.00028 0.00028 3.08324 D6 1.12421 0.00001 0.00000 0.00017 0.00017 1.12438 D7 1.15430 0.00007 0.00000 -0.00003 -0.00003 1.15427 D8 -0.92100 -0.00002 0.00000 -0.00015 -0.00015 -0.92115 D9 1.27564 0.00004 0.00000 -0.00028 -0.00028 1.27536 D10 1.15490 -0.00006 0.00000 -0.00046 -0.00046 1.15444 D11 -1.92645 0.00006 0.00000 -0.00042 -0.00042 -1.92687 D12 -3.71718 -0.00021 0.00000 -0.00111 -0.00111 -3.71829 D13 0.49042 0.00001 0.00000 0.00069 0.00069 0.49111 Item Value Threshold Pt 75 Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.008801 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in energy=-4.142448D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085012( 1) 3 3 H 1 1.083807( 2) 2 107.740( 16) 4 4 C 1 1.507835( 3) 3 110.404( 17) 2 120.223( 30) 0 5 5 C 4 1.315912( 4) 1 124.210( 18) 3 28.167( 31) 0 6 6 H 5 1.073078( 5) 4 121.757( 19) 1 -2.495( 32) 0 7 7 H 5 1.073719( 6) 4 121.932( 20) 1 177.090( 33) 0 8 8 H 4 1.076474( 7) 1 115.937( 21) 5 176.657( 34) 0 9 9 H 5 3.839410( 8) 4 94.829( 22) 1 64.422( 35) 0 10 10 C 5 3.290235( 9) 4 80.008( 23) 1 66.135( 36) 0 11 11 C 10 1.316058( 10) 5 79.989( 24) 4 -52.778( 37) 0 12 12 H 10 1.073043( 11) 5 77.667( 25) 4 73.073( 38) 0 13 13 C 11 1.508130( 12) 10 124.205( 26) 5 66.145( 39) 0 14 14 H 11 1.076483( 13) 10 119.774( 27) 5 -110.401( 40) 0 15 15 H 13 1.085005( 14) 11 110.038( 28) 10 -213.042( 41) 0 16 16 H 13 1.083894( 15) 11 110.403( 29) 10 28.139( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085012 3 1 0 1.032273 0.000000 -0.330228 4 6 0 -0.717445 1.221133 -0.517372 5 6 0 -0.399595 1.850732 -1.628318 6 1 0 0.435939 1.548055 -2.229788 7 1 0 -0.964539 2.690540 -1.986694 8 1 0 -1.571815 1.542338 0.053308 9 1 0 -1.267954 -1.096944 -3.930107 10 6 0 -1.429572 -1.016173 -2.871558 11 6 0 -0.546687 -1.449929 -1.997272 12 1 0 -2.349031 -0.555833 -2.564794 13 6 0 -0.692082 -1.306419 -0.503042 14 1 0 0.372487 -1.892773 -2.340528 15 1 0 -0.240753 -2.156563 -0.002250 16 1 0 -1.739669 -1.277665 -0.226347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085012 0.000000 3 H 1.083807 1.751711 0.000000 4 C 1.507835 2.138581 2.141892 0.000000 5 C 2.497260 3.308632 2.675910 1.315912 0.000000 6 H 2.749267 3.684348 2.521987 2.090345 1.073078 7 H 3.480847 4.195798 3.737665 2.092635 1.073719 8 H 2.202782 2.431835 3.050767 1.076474 2.072938 9 H 4.272789 5.287949 4.410607 4.162127 3.839410 10 C 3.364838 4.327902 3.681257 3.324885 3.290235 11 C 2.527895 3.449875 2.715593 3.058404 3.324474 12 H 3.522083 4.375841 4.090899 3.164114 3.235559 13 C 1.561652 2.169706 2.170252 2.527720 3.364431 14 H 3.033053 3.931369 2.838876 3.769385 3.888083 15 H 2.169961 2.427111 2.525654 3.449843 4.327556 16 H 2.170279 2.525577 3.053994 2.715442 3.680786 6 7 8 9 10 6 H 0.000000 7 H 1.823652 0.000000 8 H 3.040335 2.418421 0.000000 9 H 3.576360 4.267780 4.788082 0.000000 10 C 3.235315 3.839136 3.888580 1.073857 0.000000 11 C 3.163467 4.161514 3.769539 2.093006 1.316058 12 H 3.506370 3.576305 3.443957 1.823625 1.073043 13 C 3.521661 4.272135 3.032963 3.481419 2.497600 14 H 3.443194 4.787442 4.616356 2.418915 2.073123 15 H 4.375389 5.287371 3.931498 4.195949 3.308581 16 H 4.090445 4.409796 2.838801 3.738049 2.676132 11 12 13 14 15 11 C 0.000000 12 H 2.090438 0.000000 13 C 1.508130 2.749488 0.000000 14 H 1.076483 3.040455 2.203060 0.000000 15 H 2.138466 3.684264 1.085005 2.431705 0.000000 16 H 2.142208 2.522042 1.083894 3.051118 1.751979 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7396 H2-C1-C4=110.0672 H3-C1-C4=110.4042 C1-C4-C5=124.2098 C4-C5-H6=121.7574 C4-C5-H7=121.932 H6-C5-H7=116.3094 C1-C4-H8=115.9373 C5-C4-H8=119.7693 C4-C5-H9= 94.8288 H6-C5-H9= 67.8839 H7-C5-H9=106.343 C4-C5-C10= 80.0085 H6-C5-C10= 77.6535 H7-C5-C10=112.9974 H9-C5-C10= 14.9182 C5-C10-C11= 79.9887 C5-C10-H12= 77.6669 C11-C10-H12=121.7567 C10-C11-C13=124.2054 C10-C11-H14=119.7738 C13-C11-H14=115.9377 C11-C13-H15=110.0378 C11-C13-H16=110.4034 H15-C13-H16=107.7579 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745295 1.169537 0.234173 2 1 0 1.211279 2.097068 -0.081735 3 1 0 0.772785 1.138293 1.317181 4 6 0 1.489861 -0.006915 -0.344746 5 6 0 1.623995 -1.167881 0.260063 6 1 0 1.233928 -1.340118 1.244785 7 1 0 2.123219 -1.996551 -0.205719 8 1 0 1.880068 0.125928 -1.339174 9 1 0 -2.124703 -1.995746 0.205507 10 6 0 -1.624864 -1.167165 -0.260093 11 6 0 -1.489771 -0.006248 0.344910 12 1 0 -1.235117 -1.339532 -1.244882 13 6 0 -0.744441 1.169969 -0.234275 14 1 0 -1.879699 0.126836 1.339425 15 1 0 -1.210316 2.097490 0.081794 16 1 0 -0.771898 1.138547 -1.317366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8205857 2.9817587 2.0876172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0442771452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688236595 A.U. after 9 cycles Convg = 0.4748D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791516 -0.000025918 -0.000902035 2 1 0.000109090 -0.000032436 -0.000091613 3 1 0.000200183 0.000090275 -0.000277030 4 6 0.000198755 0.000613003 0.000610732 5 6 0.000470925 0.002891321 0.001882168 6 1 0.000192869 0.000300541 0.000023895 7 1 0.000068822 0.000253735 0.000304895 8 1 -0.000000980 -0.000063699 0.000054996 9 1 0.000026513 -0.000402276 0.000078182 10 6 -0.000133346 -0.003330408 -0.001175769 11 6 -0.000234842 -0.000793255 -0.000128816 12 1 -0.000247099 -0.000224867 -0.000122536 13 6 -0.001085576 0.000536325 -0.000291147 14 1 0.000027012 -0.000000152 0.000081407 15 1 -0.000140304 0.000094810 0.000085263 16 1 -0.000243538 0.000093001 -0.000132592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330408 RMS 0.000790103 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000092( 1) 3 H 1 0.000275( 2) 2 -0.000224( 16) 4 C 1 0.000062( 3) 3 -0.000499( 17) 2 0.000063( 30) 0 5 C 4 -0.001102( 4) 1 -0.005495( 18) 3 -0.000399( 31) 0 6 H 5 0.000052( 5) 4 0.000341( 19) 1 -0.000537( 32) 0 7 H 5 0.000060( 6) 4 -0.000362( 20) 1 0.000613( 33) 0 8 H 4 0.000011( 7) 1 -0.000169( 21) 5 -0.000013( 34) 0 9 H 5 0.000256( 8) 4 -0.001992( 22) 1 -0.001204( 35) 0 10 C 5 0.004439( 9) 4 0.000501( 23) 1 0.001103( 36) 0 11 C 10 -0.001359( 10) 5 -0.000692( 24) 4 0.007449( 37) 0 12 H 10 0.000080( 11) 5 0.000699( 25) 4 0.000074( 38) 0 13 C 11 -0.000125( 12) 10 -0.005398( 26) 5 -0.000105( 39) 0 14 H 11 -0.000003( 13) 10 0.000173( 27) 5 0.000021( 40) 0 15 H 13 -0.000093( 14) 11 0.000303( 28) 10 -0.000141( 41) 0 16 H 13 0.000204( 15) 11 -0.000372( 29) 10 -0.000201( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007449415 RMS 0.001873497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 75 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37667 B2 0.00552 0.36925 B3 0.01369 0.01642 0.50375 B4 0.00297 -0.00502 0.05933 0.74157 B5 -0.00111 -0.00077 0.00451 0.00688 0.39740 B6 0.00050 -0.00037 -0.00057 0.01287 0.00548 B7 0.00111 -0.00041 0.00791 0.00703 0.00118 B8 -0.00111 -0.00184 -0.00061 0.00326 -0.00011 B9 0.00804 0.01281 -0.02912 -0.00668 -0.00494 B10 -0.00558 -0.00634 -0.01845 0.00346 -0.01033 B11 -0.00382 -0.00124 0.00157 -0.00040 -0.00380 B12 -0.00814 -0.00051 -0.03706 -0.02138 -0.00459 B13 0.00082 -0.00019 0.00003 0.00318 0.00073 B14 0.01048 0.00227 -0.01279 0.00148 0.00158 B15 -0.00271 -0.00110 0.00373 -0.00122 0.00176 A1 0.00761 0.02400 -0.02321 -0.02997 0.00102 A2 -0.01156 0.01133 0.01537 0.00453 0.00166 A3 0.00517 -0.03282 0.07400 0.19006 -0.03473 A4 -0.00018 -0.00159 -0.00226 0.01432 -0.00038 A5 0.00213 -0.00342 0.01019 0.01113 -0.02401 A6 -0.00122 0.00354 0.04186 -0.04174 -0.00660 A7 0.00303 -0.00041 -0.02032 -0.01058 -0.00469 A8 0.03423 0.01144 -0.03719 0.19789 0.02739 A9 0.01392 0.01971 -0.12706 -0.00010 -0.00171 A10 0.00153 0.00393 0.00768 0.00150 0.00163 A11 -0.01383 -0.02373 -0.08087 0.01517 -0.02446 A12 0.00128 -0.00166 -0.00065 0.00133 0.00057 A13 0.00289 -0.00007 0.01737 -0.00286 0.00172 A14 -0.00629 -0.00246 0.00358 0.00897 -0.00598 D1 0.00329 0.00046 0.00889 -0.05390 -0.00110 D2 -0.00736 0.01142 0.00054 -0.05536 -0.00082 D3 -0.00019 0.00148 -0.01035 0.00447 0.01099 D4 0.00086 0.00115 0.00477 -0.00097 -0.00250 D5 -0.00169 -0.00176 -0.00343 0.01223 0.00050 D6 -0.00072 -0.00696 0.00093 0.02491 -0.01523 D7 0.02492 0.04133 0.03777 -0.00701 0.02430 D8 0.01739 0.04008 0.06967 -0.14913 0.02743 D9 -0.00233 0.00104 -0.00300 0.00876 0.00136 D10 0.02190 0.02436 -0.03167 -0.09652 0.01445 D11 0.00235 0.00008 0.00283 -0.00326 0.00065 D12 0.00683 0.00273 0.02797 0.01569 0.00021 D13 0.00019 0.00323 0.00662 -0.03313 0.00352 B6 B7 B8 B9 B10 B6 0.39413 B7 0.00142 0.38821 B8 0.00109 -0.00203 0.17146 B9 -0.00667 -0.00081 -0.10905 0.27239 B10 0.01403 0.00577 0.00665 0.02498 0.69232 B11 0.00214 0.00081 0.00424 0.01491 -0.01215 B12 0.00042 0.00067 0.00274 -0.03253 0.06387 B13 0.00028 -0.00101 -0.00279 0.00111 0.01185 B14 0.00046 0.00014 -0.00121 0.00306 0.00791 B15 -0.00023 -0.00004 0.00206 0.00098 0.00165 A1 -0.00121 0.00197 -0.00206 -0.00959 0.00377 A2 0.00010 0.00876 -0.00073 -0.01200 -0.00960 A3 0.01974 -0.01823 0.00988 0.08007 -0.05348 A4 -0.02094 0.00416 -0.00382 0.00119 -0.01696 A5 0.00098 -0.00294 -0.00353 0.00669 -0.01771 A6 0.00016 0.00082 -0.00008 -0.00413 -0.00457 A7 0.00360 0.01302 1.25368 -0.73508 0.05793 A8 -0.01546 -0.01664 -1.22973 1.26273 -0.03065 A9 -0.00610 -0.00840 0.03148 0.53625 0.19667 A10 0.00022 0.00108 0.00084 0.03472 -0.01797 A11 0.01223 0.00503 0.01365 0.07963 0.17047 A12 -0.00018 0.00048 -0.00161 0.00638 0.03786 A13 -0.00075 0.00055 -0.00214 -0.00484 -0.01124 A14 0.00241 0.00001 0.00030 -0.01449 -0.00006 D1 -0.00112 -0.00081 -0.00019 0.00206 0.03596 D2 -0.00210 -0.00243 -0.00153 0.01530 0.00172 D3 0.00852 0.00028 0.00311 -0.03546 0.00528 D4 -0.00869 -0.00102 -0.00190 0.02259 0.00655 D5 -0.00018 0.00598 0.00021 0.00098 -0.00123 D6 -0.00199 -0.00453 -0.13628 0.13830 0.06883 D7 -0.01133 -0.00177 0.13911 0.12458 -0.10304 D8 -0.01488 -0.00283 -0.00631 0.00836 -0.03635 D9 0.00040 -0.00083 -0.00385 -0.00097 0.03916 D10 -0.01378 -0.00495 0.01685 0.22775 0.09787 D11 -0.00093 0.00030 0.00653 -0.00785 0.00298 D12 -0.00090 0.00019 -0.00190 0.01491 -0.05270 D13 -0.00175 0.00022 -0.00181 0.00074 0.00956 B11 B12 B13 B14 B15 B11 0.39328 B12 -0.00734 0.51822 B13 0.00079 0.00759 0.38650 B14 0.00117 0.00492 0.00102 0.38480 B15 0.00274 0.01023 -0.00059 0.00299 0.37234 A1 0.00057 0.02561 -0.00103 -0.00589 0.00004 A2 -0.00523 0.00364 0.00154 -0.00269 0.00090 A3 -0.02820 -0.10193 0.01128 0.02521 0.00439 A4 -0.00182 0.00341 -0.00102 -0.00062 -0.00333 A5 -0.00328 0.00387 -0.00008 -0.00034 -0.00078 A6 -0.00039 0.00015 -0.00015 -0.00047 0.00156 A7 -0.00311 0.00979 0.02979 0.01003 -0.01391 A8 0.04828 -0.17812 -0.03366 0.00801 0.02731 A9 0.05576 -0.07724 -0.01243 0.03683 -0.00017 A10 -0.01270 0.01040 -0.00228 0.00039 0.00035 A11 -0.02901 0.01838 -0.01391 0.04398 -0.01542 A12 0.00344 -0.04196 0.00196 0.00101 -0.00425 A13 -0.00142 0.04383 -0.00171 -0.00045 -0.01016 A14 -0.00309 0.04326 0.00616 -0.01248 0.00034 D1 -0.00049 0.03282 0.00081 0.00540 0.00197 D2 0.00483 0.04161 -0.00269 -0.00099 0.00148 D3 -0.00004 -0.00755 -0.00144 -0.00042 -0.00077 D4 0.00417 0.00401 -0.00128 -0.00011 -0.00111 D5 0.00003 -0.00293 0.00004 0.00163 0.00017 D6 -0.07913 0.02443 -0.01051 0.00567 0.00508 D7 0.12644 -0.05587 0.00130 -0.01353 0.00299 D8 0.01197 0.10176 -0.01853 -0.03189 0.01041 D9 -0.00127 -0.00306 0.00336 0.00156 0.00076 D10 0.04809 0.03899 -0.00512 -0.00020 0.01636 D11 -0.00069 -0.00775 -0.00588 -0.00138 -0.00047 D12 -0.00728 -0.01654 0.00210 0.00404 0.01505 D13 0.00747 0.01910 -0.00391 -0.01408 -0.00480 A1 A2 A3 A4 A5 A1 0.26283 A2 0.11180 0.29125 A3 -0.09109 0.00441 0.88716 A4 -0.00161 -0.00106 -0.03059 0.26913 A5 -0.00588 -0.00635 0.02744 0.09667 0.26832 A6 0.00499 0.02276 0.13402 -0.02081 0.00767 A7 0.00822 0.01386 0.03054 0.00480 -0.00171 A8 -0.13022 -0.07209 0.76839 -0.00818 -0.00221 A9 -0.09196 -0.05778 0.52306 -0.01409 -0.01820 A10 -0.00290 -0.00388 0.00904 -0.00700 -0.00030 A11 -0.03659 0.03950 0.24060 -0.01138 -0.00846 A12 -0.00124 0.00142 0.00973 -0.00099 0.00052 A13 0.00098 -0.00568 -0.02864 0.00036 -0.00046 A14 -0.00202 0.00661 0.02354 -0.00110 -0.00126 D1 -0.02751 -0.05979 -0.08062 -0.00087 0.00590 D2 0.04518 -0.03912 -0.17885 0.00007 0.00027 D3 0.00337 0.00180 -0.01263 -0.01061 -0.04780 D4 -0.00530 -0.00216 0.00138 0.04710 0.01638 D5 0.00427 -0.01027 -0.02763 -0.00483 0.00402 D6 -0.00547 -0.00790 -0.04447 0.00589 0.00073 D7 -0.02426 -0.08317 0.19230 -0.02820 0.01732 D8 0.04689 -0.08706 -0.44537 0.01232 0.00895 D9 -0.00047 -0.00202 0.00317 -0.00214 -0.00094 D10 -0.02277 -0.07066 -0.01853 -0.00723 -0.00380 D11 0.00111 -0.00065 -0.00338 0.00138 0.00051 D12 -0.00687 -0.00379 0.01354 -0.00015 0.00065 D13 0.01457 -0.00812 -0.10983 0.00180 0.00063 A6 A7 A8 A9 A10 A6 0.29794 A7 -0.00449 13.18847 A8 -0.00218 -13.26836 16.66702 A9 -0.01502 -0.13090 2.81622 3.29000 A10 -0.00135 -0.04636 0.07367 0.07778 0.19751 A11 -0.00884 0.14995 0.33015 0.83401 0.01213 A12 0.00057 -0.00767 0.02179 0.00716 -0.00609 A13 0.00142 0.00945 -0.05963 -0.10288 -0.00200 A14 -0.00156 0.01276 -0.07415 -0.02907 -0.00160 D1 -0.00025 -0.01101 -0.12414 0.05053 0.00179 D2 0.00228 -0.00154 -0.14977 -0.02703 -0.00132 D3 -0.00844 -0.01807 0.05352 -0.01669 -0.00862 D4 -0.00454 0.00988 -0.03658 0.03802 -0.00552 D5 -0.02696 0.00345 0.00596 0.00739 0.00036 D6 -0.00026 -0.96527 1.11216 0.00735 0.10843 D7 -0.00057 0.89281 0.33143 1.18474 -0.08157 D8 0.01106 0.13719 -0.36494 -0.30114 0.04147 D9 0.00052 -0.12203 0.17846 0.01355 -0.00216 D10 -0.00234 -0.08443 1.34852 1.34464 0.00420 D11 0.00007 -0.03721 0.02797 -0.01454 -0.02686 D12 0.00258 -0.02990 0.09820 -0.11866 -0.00355 D13 0.00012 0.01842 -0.07274 -0.03226 0.00587 A11 A12 A13 A14 D1 A11 0.95627 A12 0.14913 0.29845 A13 -0.03378 0.00517 0.26527 A14 0.01348 -0.02184 0.08579 0.26838 D1 0.03796 0.00109 -0.00978 0.00558 0.20215 D2 -0.10644 -0.00376 0.00681 -0.00876 0.10509 D3 -0.00543 -0.00105 0.00187 0.00225 0.00363 D4 0.00855 -0.00003 -0.00245 -0.00155 0.00263 D5 -0.00050 0.00042 -0.00012 -0.00079 0.01548 D6 0.05864 -0.01550 0.01314 -0.00332 0.00697 D7 -0.12992 0.01646 -0.01491 -0.06593 -0.03856 D8 -0.46982 -0.03583 0.05475 -0.07738 0.03151 D9 0.00167 0.01764 0.00034 -0.00010 0.00016 D10 0.11022 -0.02743 -0.00930 -0.07425 0.02970 D11 0.02404 0.02683 -0.00331 0.00329 -0.00095 D12 -0.12102 0.00611 -0.01384 -0.06118 -0.02795 D13 -0.06785 0.00545 0.05503 0.01384 0.01169 D2 D3 D4 D5 D6 D2 0.24051 D3 -0.00109 0.15258 D4 -0.00289 -0.03219 0.13715 D5 0.03539 -0.02020 -0.01556 0.09866 D6 0.01284 0.00490 -0.00720 0.00369 2.77377 D7 0.14027 -0.10074 -0.04547 -0.00243 -2.66560 D8 0.25262 -0.00108 0.00083 -0.00493 0.57122 D9 0.00095 -0.00055 -0.00375 -0.00172 0.38755 D10 0.07816 -0.00434 0.01425 0.00099 0.14590 D11 0.00261 0.00019 -0.00024 -0.00156 0.01408 D12 -0.00376 0.00089 -0.00186 0.00152 -0.01683 D13 0.03329 0.00056 -0.00074 -0.00275 0.02094 D7 D8 D9 D10 D11 D7 3.84389 D8 -0.07671 1.24670 D9 -0.35665 -0.12190 0.27501 D10 0.69648 0.46256 0.03526 1.19351 D11 -0.01148 0.00864 0.00410 -0.05890 0.09903 D12 0.08296 0.07217 -0.00693 0.02038 -0.01454 D13 0.02161 0.18980 0.00654 0.16788 -0.01747 D12 D13 D12 0.18901 D13 -0.07377 0.20537 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 138.92321 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 76 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05038 0.00003 0.00038 -0.00040 -0.00001 2.05036 B2 2.04810 0.00032 0.00104 -0.00035 0.00069 2.04879 B3 2.84940 0.00004 -0.00009 0.00023 0.00014 2.84953 B4 2.48671 -0.00002 -0.00003 0.00016 0.00013 2.48684 B5 2.02782 0.00029 0.00097 -0.00039 0.00059 2.02841 B6 2.02903 -0.00008 -0.00028 0.00015 -0.00013 2.02890 B7 2.03424 -0.00002 -0.00006 0.00000 -0.00005 2.03419 B8 7.25543 -0.00008 -0.00030 -0.00032 -0.00062 7.25482 B9 6.21764 0.00020 0.00016 -0.00009 0.00007 6.21771 B10 2.48699 -0.00010 -0.00013 -0.00020 -0.00033 2.48666 B11 2.02776 0.00035 0.00117 -0.00052 0.00065 2.02841 B12 2.84995 0.00002 0.00009 -0.00005 0.00004 2.84999 B13 2.03426 -0.00004 -0.00020 0.00013 -0.00008 2.03418 B14 2.05036 -0.00005 -0.00038 0.00032 -0.00006 2.05030 B15 2.04826 0.00016 0.00025 0.00014 0.00040 2.04866 A1 1.88041 0.00011 -0.00012 0.00069 0.00057 1.88098 A2 1.92692 -0.00012 -0.00009 -0.00044 -0.00053 1.92639 A3 2.16787 -0.00021 0.00001 -0.00059 -0.00058 2.16729 A4 2.12507 -0.00002 -0.00014 -0.00003 -0.00017 2.12490 A5 2.12811 -0.00001 0.00004 0.00000 0.00004 2.12816 A6 2.02349 0.00004 0.00004 0.00034 0.00038 2.02386 A7 1.65508 -0.00021 -0.00009 0.00000 -0.00009 1.65498 A8 1.39641 0.00009 -0.00002 -0.00005 -0.00007 1.39634 A9 1.39607 -0.00006 -0.00003 -0.00013 -0.00016 1.39590 A10 1.35554 -0.00001 -0.00004 0.00007 0.00003 1.35557 A11 2.16779 -0.00019 -0.00001 -0.00040 -0.00041 2.16738 A12 2.09045 0.00000 0.00004 0.00010 0.00014 2.09058 A13 1.92052 0.00010 0.00014 0.00046 0.00061 1.92113 A14 1.92690 -0.00013 -0.00008 -0.00049 -0.00056 1.92634 D1 2.09829 -0.00007 -0.00019 -0.00017 -0.00036 2.09792 D2 0.49161 0.00012 0.00016 0.00010 0.00027 0.49187 D3 -0.04354 0.00004 0.00001 0.00071 0.00071 -0.04283 D4 3.09081 0.00008 0.00005 0.00064 0.00069 3.09150 D5 3.08324 -0.00001 -0.00003 0.00002 -0.00001 3.08323 D6 1.12438 0.00000 -0.00003 0.00052 0.00049 1.12487 D7 1.15427 0.00020 0.00000 0.00057 0.00058 1.15485 D8 -0.92115 0.00016 0.00003 -0.00036 -0.00033 -0.92148 D9 1.27536 0.00001 0.00005 -0.00011 -0.00007 1.27529 D10 1.15444 0.00018 0.00006 0.00054 0.00060 1.15504 D11 -1.92687 0.00005 0.00005 0.00073 0.00078 -1.92609 D12 -3.71829 0.00015 0.00012 0.00045 0.00057 -3.71772 D13 0.49111 0.00004 -0.00011 0.00005 -0.00007 0.49105 Item Value Threshold Pt 75 Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in energy=-1.438954D-06 Optimization completed. -- Optimized point # 75 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.085 -DE/DX = -0.0001 ! ! B2 1.0842 -DE/DX = 0.0003 ! ! B3 1.5079 -DE/DX = 0.0001 ! ! B4 1.316 -DE/DX = -0.0011 ! ! B5 1.0734 -DE/DX = 0.0001 ! ! B6 1.0736 -DE/DX = 0.0001 ! ! B7 1.0764 -DE/DX = 0.0 ! ! B8 3.8391 -DE/DX = 0.0003 ! ! B9 3.2903 -DE/DX = 0.0044 ! ! B10 1.3159 -DE/DX = -0.0014 ! ! B11 1.0734 -DE/DX = 0.0001 ! ! B12 1.5082 -DE/DX = -0.0001 ! ! B13 1.0764 -DE/DX = 0.0 ! ! B14 1.085 -DE/DX = -0.0001 ! ! B15 1.0841 -DE/DX = 0.0002 ! ! A1 107.7721 -DE/DX = -0.0002 ! ! A2 110.3738 -DE/DX = -0.0005 ! ! A3 124.1767 -DE/DX = -0.0055 ! ! A4 121.7476 -DE/DX = 0.0003 ! ! A5 121.9346 -DE/DX = -0.0004 ! ! A6 115.9589 -DE/DX = -0.0002 ! ! A7 94.8236 -DE/DX = -0.002 ! ! A8 80.0044 -DE/DX = 0.0005 ! ! A9 79.9794 -DE/DX = -0.0007 ! ! A10 77.6684 -DE/DX = 0.0007 ! ! A11 124.182 -DE/DX = -0.0054 ! ! A12 119.7815 -DE/DX = 0.0002 ! ! A13 110.0725 -DE/DX = 0.0003 ! ! A14 110.3711 -DE/DX = -0.0004 ! ! D1 120.2022 -DE/DX = 0.0001 ! ! D2 28.1822 -DE/DX = -0.0004 ! ! D3 -2.454 -DE/DX = -0.0005 ! ! D4 177.1301 -DE/DX = 0.0006 ! ! D5 176.6561 -DE/DX = 0.0 ! ! D6 64.4504 -DE/DX = -0.0012 ! ! D7 66.1677 -DE/DX = 0.0011 ! ! D8 -52.797 -DE/DX = 0.0074 ! ! D9 73.0687 -DE/DX = 0.0001 ! ! D10 66.1788 -DE/DX = -0.0001 ! ! D11 -110.3568 -DE/DX = 0.0 ! ! D12 -213.0096 -DE/DX = -0.0001 ! ! D13 28.1349 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.34542 NET REACTION COORDINATE UP TO THIS POINT = 7.49171 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084541( 1) 3 3 H 1 1.090000( 2) 2 107.970( 16) 4 4 C 1 1.508664( 3) 3 110.196( 17) 2 120.093( 30) 0 5 5 C 4 1.316246( 4) 1 124.159( 18) 3 27.882( 31) 0 6 6 H 5 1.078863( 5) 4 121.743( 19) 1 -2.303( 32) 0 7 7 H 5 1.071961( 6) 4 121.934( 20) 1 177.274( 33) 0 8 8 H 4 1.075883( 7) 1 115.984( 21) 5 176.714( 34) 0 9 9 H 5 3.854578( 8) 4 94.418( 22) 1 64.457( 35) 0 10 10 C 5 3.306768( 9) 4 79.755( 23) 1 66.214( 36) 0 11 11 C 10 1.315202( 10) 5 79.723( 24) 4 -52.711( 37) 0 12 12 H 10 1.080069( 11) 5 77.730( 25) 4 73.212( 38) 0 13 13 C 11 1.508289( 12) 10 124.211( 26) 5 66.233( 39) 0 14 14 H 11 1.075915( 13) 10 119.764( 27) 5 -110.353( 40) 0 15 15 H 13 1.084684( 14) 11 110.158( 28) 10 -213.223( 41) 0 16 16 H 13 1.087818( 15) 11 110.205( 29) 10 27.857( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084541 3 1 0 1.036826 0.000000 -0.336290 4 6 0 -0.714477 1.225053 -0.514621 5 6 0 -0.392405 1.857362 -1.623204 6 1 0 0.446530 1.550741 -2.228281 7 1 0 -0.951804 2.700024 -1.978302 8 1 0 -1.568337 1.546976 0.055304 9 1 0 -1.275390 -1.107139 -3.923170 10 6 0 -1.438612 -1.020897 -2.870517 11 6 0 -0.557905 -1.451418 -1.993725 12 1 0 -2.363147 -0.553592 -2.564887 13 6 0 -0.705879 -1.302828 -0.500086 14 1 0 0.361038 -1.895810 -2.333802 15 1 0 -0.258990 -2.151712 0.006102 16 1 0 -1.758663 -1.268326 -0.228419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084541 0.000000 3 H 1.090000 1.758912 0.000000 4 C 1.508664 2.137417 2.144672 0.000000 5 C 2.497713 3.306911 2.673695 1.316246 0.000000 6 H 2.751258 3.684966 2.516521 2.095386 1.078863 7 H 3.479905 4.192502 3.733763 2.091466 1.071961 8 H 2.203605 2.431490 3.055054 1.075883 2.072811 9 H 4.271258 5.284841 4.408833 4.167968 3.854578 10 C 3.369229 4.330626 3.686777 3.334503 3.306768 11 C 2.528401 3.448709 2.719719 3.061987 3.333572 12 H 3.531228 4.382836 4.102794 3.175733 3.253196 13 C 1.563877 2.169485 2.182019 2.527937 3.368451 14 H 3.028378 3.925495 2.835637 3.769077 3.893447 15 H 2.167251 2.420738 2.535002 3.446906 4.329563 16 H 2.180303 2.534839 3.071652 2.718303 3.685378 6 7 8 9 10 6 H 0.000000 7 H 1.827205 0.000000 8 H 3.045400 2.417682 0.000000 9 H 3.591933 4.287390 4.791493 0.000000 10 C 3.252622 3.857238 3.895026 1.068718 0.000000 11 C 3.174407 4.170116 3.769597 2.087121 1.315202 12 H 3.526443 3.594716 3.451015 1.826079 1.080069 13 C 3.529527 4.274158 3.028807 3.475650 2.497064 14 H 3.449226 4.792872 4.613360 2.413709 2.071781 15 H 4.381596 5.287456 3.923914 4.190869 3.308350 16 H 4.099934 4.411452 2.835956 3.729708 2.672889 11 12 13 14 15 11 C 0.000000 12 H 2.095523 0.000000 13 C 1.508289 2.751599 0.000000 14 H 1.075915 3.045675 2.202829 0.000000 15 H 2.139876 3.686658 1.084684 2.434147 0.000000 16 H 2.142813 2.517008 1.087818 3.052787 1.756243 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.9703 H2-C1-C4=109.9445 H3-C1-C4=110.1964 C1-C4-C5=124.1592 C4-C5-H6=121.7427 C4-C5-H7=121.9337 H6-C5-H7=116.3223 C1-C4-H8=115.9843 C5-C4-H8=119.7758 C4-C5-H9= 94.4181 H6-C5-H9= 67.9696 H7-C5-H9=106.7008 C4-C5-C10= 79.7547 H6-C5-C10= 77.7072 H7-C5-C10=113.2144 H9-C5-C10= 14.7675 C5-C10-C11= 79.7233 C5-C10-H12= 77.7305 C11-C10-H12=121.7483 C10-C11-C13=124.2108 C10-C11-H14=119.7637 C13-C11-H14=115.9442 C11-C13-H15=110.1583 C11-C13-H16=110.2051 H15-C13-H16=107.879 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745476 1.168121 0.236960 2 1 0 1.209777 2.095761 -0.079485 3 1 0 0.777597 1.130320 1.325831 4 6 0 1.491208 -0.006067 -0.347191 5 6 0 1.632567 -1.166664 0.257405 6 1 0 1.243844 -1.341423 1.248515 7 1 0 2.133509 -1.991661 -0.209005 8 1 0 1.875929 0.128011 -1.342951 9 1 0 -2.133397 -1.987030 0.209565 10 6 0 -1.633918 -1.165549 -0.257176 11 6 0 -1.491122 -0.005932 0.346690 12 1 0 -1.245301 -1.341238 -1.249476 13 6 0 -0.744921 1.167817 -0.236777 14 1 0 -1.875097 0.128438 1.342732 15 1 0 -1.205812 2.097787 0.078300 16 1 0 -0.776793 1.130674 -1.323493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8276340 2.9641235 2.0821974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8444263640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688278062 A.U. after 10 cycles Convg = 0.3246D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001853720 0.000504000 -0.002567123 2 1 0.000706019 -0.000008508 0.000180023 3 1 -0.004047173 -0.000873186 0.001183123 4 6 0.001272282 0.000463872 -0.000188160 5 6 0.003977373 0.000537767 0.000387355 6 1 -0.003022346 0.001546233 0.002483136 7 1 -0.000598401 0.001182469 -0.000293779 8 1 -0.000278569 0.000061971 0.000354663 9 1 0.000325319 -0.000478598 -0.003776472 10 6 -0.005322430 -0.000463089 0.003124104 11 6 -0.000044521 -0.001036978 0.001160957 12 1 0.004071313 -0.002560712 -0.001575541 13 6 -0.001516805 0.001283588 -0.000147389 14 1 0.000384202 -0.000256091 -0.000036660 15 1 -0.000521992 -0.000528301 -0.000161201 16 1 0.002762008 0.000625562 -0.000127036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005322430 RMS 0.001831213 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000180( 1) 3 H 1 -0.004215( 2) 2 -0.001447( 16) 4 C 1 -0.000808( 3) 3 0.000699( 17) 2 0.000017( 30) 0 5 C 4 -0.000824( 4) 1 -0.000111( 18) 3 -0.002219( 31) 0 6 H 5 -0.004182( 5) 4 0.000269( 19) 1 -0.000740( 32) 0 7 H 5 0.001339( 6) 4 -0.000094( 20) 1 0.000374( 33) 0 8 H 4 0.000427( 7) 1 -0.000285( 21) 5 0.000127( 34) 0 9 H 5 0.002547( 8) 4 0.020706( 22) 1 -0.001246( 35) 0 10 C 5 0.001771( 9) 4 -0.024342( 23) 1 -0.004810( 36) 0 11 C 10 0.001142( 10) 5 -0.001351( 24) 4 -0.000436( 37) 0 12 H 10 -0.005039( 11) 5 0.000970( 25) 4 -0.000010( 38) 0 13 C 11 -0.000366( 12) 10 0.000842( 26) 5 -0.005490( 39) 0 14 H 11 0.000446( 13) 10 0.000224( 27) 5 -0.000111( 40) 0 15 H 13 0.000123( 14) 11 -0.000443( 28) 10 -0.001382( 41) 0 16 H 13 -0.002685( 15) 11 0.001297( 29) 10 -0.001264( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024341654 RMS 0.005291606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 76 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37667 B2 0.00552 0.36925 B3 0.01369 0.01642 0.50375 B4 0.00297 -0.00502 0.05933 0.74157 B5 -0.00111 -0.00077 0.00451 0.00688 0.39740 B6 0.00050 -0.00037 -0.00057 0.01287 0.00548 B7 0.00111 -0.00041 0.00791 0.00703 0.00118 B8 -0.00111 -0.00184 -0.00061 0.00326 -0.00011 B9 0.00804 0.01281 -0.02912 -0.00668 -0.00494 B10 -0.00558 -0.00634 -0.01845 0.00346 -0.01033 B11 -0.00382 -0.00124 0.00157 -0.00040 -0.00380 B12 -0.00814 -0.00051 -0.03706 -0.02138 -0.00459 B13 0.00082 -0.00019 0.00003 0.00318 0.00073 B14 0.01048 0.00227 -0.01279 0.00148 0.00158 B15 -0.00271 -0.00110 0.00373 -0.00122 0.00176 A1 0.00761 0.02400 -0.02321 -0.02997 0.00102 A2 -0.01156 0.01133 0.01537 0.00453 0.00166 A3 0.00517 -0.03282 0.07400 0.19006 -0.03473 A4 -0.00018 -0.00159 -0.00226 0.01432 -0.00038 A5 0.00213 -0.00342 0.01019 0.01113 -0.02401 A6 -0.00122 0.00354 0.04186 -0.04174 -0.00660 A7 0.00303 -0.00041 -0.02032 -0.01058 -0.00469 A8 0.03423 0.01144 -0.03719 0.19789 0.02739 A9 0.01392 0.01971 -0.12706 -0.00010 -0.00171 A10 0.00153 0.00393 0.00768 0.00150 0.00163 A11 -0.01383 -0.02373 -0.08087 0.01517 -0.02446 A12 0.00128 -0.00166 -0.00065 0.00133 0.00057 A13 0.00289 -0.00007 0.01737 -0.00286 0.00172 A14 -0.00629 -0.00246 0.00358 0.00897 -0.00598 D1 0.00329 0.00046 0.00889 -0.05390 -0.00110 D2 -0.00736 0.01142 0.00054 -0.05536 -0.00082 D3 -0.00019 0.00148 -0.01035 0.00447 0.01099 D4 0.00086 0.00115 0.00477 -0.00097 -0.00250 D5 -0.00169 -0.00176 -0.00343 0.01223 0.00050 D6 -0.00072 -0.00696 0.00093 0.02491 -0.01523 D7 0.02492 0.04133 0.03777 -0.00701 0.02430 D8 0.01739 0.04008 0.06967 -0.14913 0.02743 D9 -0.00233 0.00104 -0.00300 0.00876 0.00136 D10 0.02190 0.02436 -0.03167 -0.09652 0.01445 D11 0.00235 0.00008 0.00283 -0.00326 0.00065 D12 0.00683 0.00273 0.02797 0.01569 0.00021 D13 0.00019 0.00323 0.00662 -0.03313 0.00352 B6 B7 B8 B9 B10 B6 0.39413 B7 0.00142 0.38821 B8 0.00109 -0.00203 0.17146 B9 -0.00667 -0.00081 -0.10905 0.27239 B10 0.01403 0.00577 0.00665 0.02498 0.69232 B11 0.00214 0.00081 0.00424 0.01491 -0.01215 B12 0.00042 0.00067 0.00274 -0.03253 0.06387 B13 0.00028 -0.00101 -0.00279 0.00111 0.01185 B14 0.00046 0.00014 -0.00121 0.00306 0.00791 B15 -0.00023 -0.00004 0.00206 0.00098 0.00165 A1 -0.00121 0.00197 -0.00206 -0.00959 0.00377 A2 0.00010 0.00876 -0.00073 -0.01200 -0.00960 A3 0.01974 -0.01823 0.00988 0.08007 -0.05348 A4 -0.02094 0.00416 -0.00382 0.00119 -0.01696 A5 0.00098 -0.00294 -0.00353 0.00669 -0.01771 A6 0.00016 0.00082 -0.00008 -0.00413 -0.00457 A7 0.00360 0.01302 1.25368 -0.73508 0.05793 A8 -0.01546 -0.01664 -1.22973 1.26273 -0.03065 A9 -0.00610 -0.00840 0.03148 0.53625 0.19667 A10 0.00022 0.00108 0.00084 0.03472 -0.01797 A11 0.01223 0.00503 0.01365 0.07963 0.17047 A12 -0.00018 0.00048 -0.00161 0.00638 0.03786 A13 -0.00075 0.00055 -0.00214 -0.00484 -0.01124 A14 0.00241 0.00001 0.00030 -0.01449 -0.00006 D1 -0.00112 -0.00081 -0.00019 0.00206 0.03596 D2 -0.00210 -0.00243 -0.00153 0.01530 0.00172 D3 0.00852 0.00028 0.00311 -0.03546 0.00528 D4 -0.00869 -0.00102 -0.00190 0.02259 0.00655 D5 -0.00018 0.00598 0.00021 0.00098 -0.00123 D6 -0.00199 -0.00453 -0.13628 0.13830 0.06883 D7 -0.01133 -0.00177 0.13911 0.12458 -0.10304 D8 -0.01488 -0.00283 -0.00631 0.00836 -0.03635 D9 0.00040 -0.00083 -0.00385 -0.00097 0.03916 D10 -0.01378 -0.00495 0.01685 0.22775 0.09787 D11 -0.00093 0.00030 0.00653 -0.00785 0.00298 D12 -0.00090 0.00019 -0.00190 0.01491 -0.05270 D13 -0.00175 0.00022 -0.00181 0.00074 0.00956 B11 B12 B13 B14 B15 B11 0.39328 B12 -0.00734 0.51822 B13 0.00079 0.00759 0.38650 B14 0.00117 0.00492 0.00102 0.38480 B15 0.00274 0.01023 -0.00059 0.00299 0.37234 A1 0.00057 0.02561 -0.00103 -0.00589 0.00004 A2 -0.00523 0.00364 0.00154 -0.00269 0.00090 A3 -0.02820 -0.10193 0.01128 0.02521 0.00439 A4 -0.00182 0.00341 -0.00102 -0.00062 -0.00333 A5 -0.00328 0.00387 -0.00008 -0.00034 -0.00078 A6 -0.00039 0.00015 -0.00015 -0.00047 0.00156 A7 -0.00311 0.00979 0.02979 0.01003 -0.01391 A8 0.04828 -0.17812 -0.03366 0.00801 0.02731 A9 0.05576 -0.07724 -0.01243 0.03683 -0.00017 A10 -0.01270 0.01040 -0.00228 0.00039 0.00035 A11 -0.02901 0.01838 -0.01391 0.04398 -0.01542 A12 0.00344 -0.04196 0.00196 0.00101 -0.00425 A13 -0.00142 0.04383 -0.00171 -0.00045 -0.01016 A14 -0.00309 0.04326 0.00616 -0.01248 0.00034 D1 -0.00049 0.03282 0.00081 0.00540 0.00197 D2 0.00483 0.04161 -0.00269 -0.00099 0.00148 D3 -0.00004 -0.00755 -0.00144 -0.00042 -0.00077 D4 0.00417 0.00401 -0.00128 -0.00011 -0.00111 D5 0.00003 -0.00293 0.00004 0.00163 0.00017 D6 -0.07913 0.02443 -0.01051 0.00567 0.00508 D7 0.12644 -0.05587 0.00130 -0.01353 0.00299 D8 0.01197 0.10176 -0.01853 -0.03189 0.01041 D9 -0.00127 -0.00306 0.00336 0.00156 0.00076 D10 0.04809 0.03899 -0.00512 -0.00020 0.01636 D11 -0.00069 -0.00775 -0.00588 -0.00138 -0.00047 D12 -0.00728 -0.01654 0.00210 0.00404 0.01505 D13 0.00747 0.01910 -0.00391 -0.01408 -0.00480 A1 A2 A3 A4 A5 A1 0.26283 A2 0.11180 0.29125 A3 -0.09109 0.00441 0.88716 A4 -0.00161 -0.00106 -0.03059 0.26913 A5 -0.00588 -0.00635 0.02744 0.09667 0.26832 A6 0.00499 0.02276 0.13402 -0.02081 0.00767 A7 0.00822 0.01386 0.03054 0.00480 -0.00171 A8 -0.13022 -0.07209 0.76839 -0.00818 -0.00221 A9 -0.09196 -0.05778 0.52306 -0.01409 -0.01820 A10 -0.00290 -0.00388 0.00904 -0.00700 -0.00030 A11 -0.03659 0.03950 0.24060 -0.01138 -0.00846 A12 -0.00124 0.00142 0.00973 -0.00099 0.00052 A13 0.00098 -0.00568 -0.02864 0.00036 -0.00046 A14 -0.00202 0.00661 0.02354 -0.00110 -0.00126 D1 -0.02751 -0.05979 -0.08062 -0.00087 0.00590 D2 0.04518 -0.03912 -0.17885 0.00007 0.00027 D3 0.00337 0.00180 -0.01263 -0.01061 -0.04780 D4 -0.00530 -0.00216 0.00138 0.04710 0.01638 D5 0.00427 -0.01027 -0.02763 -0.00483 0.00402 D6 -0.00547 -0.00790 -0.04447 0.00589 0.00073 D7 -0.02426 -0.08317 0.19230 -0.02820 0.01732 D8 0.04689 -0.08706 -0.44537 0.01232 0.00895 D9 -0.00047 -0.00202 0.00317 -0.00214 -0.00094 D10 -0.02277 -0.07066 -0.01853 -0.00723 -0.00380 D11 0.00111 -0.00065 -0.00338 0.00138 0.00051 D12 -0.00687 -0.00379 0.01354 -0.00015 0.00065 D13 0.01457 -0.00812 -0.10983 0.00180 0.00063 A6 A7 A8 A9 A10 A6 0.29794 A7 -0.00449 13.18847 A8 -0.00218 -13.26836 16.66702 A9 -0.01502 -0.13090 2.81622 3.29000 A10 -0.00135 -0.04636 0.07367 0.07778 0.19751 A11 -0.00884 0.14995 0.33015 0.83401 0.01213 A12 0.00057 -0.00767 0.02179 0.00716 -0.00609 A13 0.00142 0.00945 -0.05963 -0.10288 -0.00200 A14 -0.00156 0.01276 -0.07415 -0.02907 -0.00160 D1 -0.00025 -0.01101 -0.12414 0.05053 0.00179 D2 0.00228 -0.00154 -0.14977 -0.02703 -0.00132 D3 -0.00844 -0.01807 0.05352 -0.01669 -0.00862 D4 -0.00454 0.00988 -0.03658 0.03802 -0.00552 D5 -0.02696 0.00345 0.00596 0.00739 0.00036 D6 -0.00026 -0.96527 1.11216 0.00735 0.10843 D7 -0.00057 0.89281 0.33143 1.18474 -0.08157 D8 0.01106 0.13719 -0.36494 -0.30114 0.04147 D9 0.00052 -0.12203 0.17846 0.01355 -0.00216 D10 -0.00234 -0.08443 1.34852 1.34464 0.00420 D11 0.00007 -0.03721 0.02797 -0.01454 -0.02686 D12 0.00258 -0.02990 0.09820 -0.11866 -0.00355 D13 0.00012 0.01842 -0.07274 -0.03226 0.00587 A11 A12 A13 A14 D1 A11 0.95627 A12 0.14913 0.29845 A13 -0.03378 0.00517 0.26527 A14 0.01348 -0.02184 0.08579 0.26838 D1 0.03796 0.00109 -0.00978 0.00558 0.20215 D2 -0.10644 -0.00376 0.00681 -0.00876 0.10509 D3 -0.00543 -0.00105 0.00187 0.00225 0.00363 D4 0.00855 -0.00003 -0.00245 -0.00155 0.00263 D5 -0.00050 0.00042 -0.00012 -0.00079 0.01548 D6 0.05864 -0.01550 0.01314 -0.00332 0.00697 D7 -0.12992 0.01646 -0.01491 -0.06593 -0.03856 D8 -0.46982 -0.03583 0.05475 -0.07738 0.03151 D9 0.00167 0.01764 0.00034 -0.00010 0.00016 D10 0.11022 -0.02743 -0.00930 -0.07425 0.02970 D11 0.02404 0.02683 -0.00331 0.00329 -0.00095 D12 -0.12102 0.00611 -0.01384 -0.06118 -0.02795 D13 -0.06785 0.00545 0.05503 0.01384 0.01169 D2 D3 D4 D5 D6 D2 0.24051 D3 -0.00109 0.15258 D4 -0.00289 -0.03219 0.13715 D5 0.03539 -0.02020 -0.01556 0.09866 D6 0.01284 0.00490 -0.00720 0.00369 2.77377 D7 0.14027 -0.10074 -0.04547 -0.00243 -2.66560 D8 0.25262 -0.00108 0.00083 -0.00493 0.57122 D9 0.00095 -0.00055 -0.00375 -0.00172 0.38755 D10 0.07816 -0.00434 0.01425 0.00099 0.14590 D11 0.00261 0.00019 -0.00024 -0.00156 0.01408 D12 -0.00376 0.00089 -0.00186 0.00152 -0.01683 D13 0.03329 0.00056 -0.00074 -0.00275 0.02094 D7 D8 D9 D10 D11 D7 3.84389 D8 -0.07671 1.24670 D9 -0.35665 -0.12190 0.27501 D10 0.69648 0.46256 0.03526 1.19351 D11 -0.01148 0.00864 0.00410 -0.05890 0.09903 D12 0.08296 0.07217 -0.00693 0.02038 -0.01454 D13 0.02161 0.18980 0.00654 0.16788 -0.01747 D12 D13 D12 0.18901 D13 -0.07377 0.20537 ANGLE THETA= 85.26798 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 76 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04949 0.00031 0.00000 0.00094 0.00094 2.05043 B2 2.05980 -0.00420 0.00000 -0.01052 -0.01052 2.04928 B3 2.85096 -0.00024 0.00000 -0.00082 -0.00082 2.85015 B4 2.48734 -0.00013 0.00000 -0.00073 -0.00073 2.48662 B5 2.03876 -0.00420 0.00000 -0.00974 -0.00974 2.02901 B6 2.02571 0.00138 0.00000 0.00301 0.00301 2.02872 B7 2.03312 0.00048 0.00000 0.00103 0.00103 2.03415 B8 7.28410 0.00279 0.00000 0.00407 0.00407 7.28817 B9 6.24889 0.00132 0.00000 -0.00107 -0.00107 6.24781 B10 2.48537 0.00005 0.00000 0.00141 0.00141 2.48679 B11 2.04104 -0.00518 0.00000 -0.01180 -0.01180 2.02923 B12 2.85025 -0.00034 0.00000 -0.00070 -0.00070 2.84955 B13 2.03318 0.00044 0.00000 0.00089 0.00089 2.03407 B14 2.04976 0.00020 0.00000 0.00048 0.00048 2.05024 B15 2.05568 -0.00265 0.00000 -0.00670 -0.00670 2.04897 A1 1.88444 -0.00065 0.00000 -0.00334 -0.00334 1.88110 A2 1.92329 0.00051 0.00000 0.00344 0.00344 1.92673 A3 2.16699 0.00001 0.00000 0.00075 0.00075 2.16774 A4 2.12481 0.00016 0.00000 0.00014 0.00014 2.12496 A5 2.12814 -0.00011 0.00000 -0.00021 -0.00021 2.12794 A6 2.02431 -0.00014 0.00000 -0.00098 -0.00098 2.02333 A7 1.64791 0.00247 0.00000 0.00132 0.00132 1.64923 A8 1.39198 -0.00133 0.00000 0.00024 0.00024 1.39223 A9 1.39143 0.00011 0.00000 0.00020 0.00020 1.39164 A10 1.35665 0.00052 0.00000 0.00094 0.00094 1.35759 A11 2.16789 -0.00038 0.00000 0.00018 0.00018 2.16807 A12 2.09027 0.00016 0.00000 0.00006 0.00006 2.09034 A13 1.92263 -0.00034 0.00000 -0.00207 -0.00207 1.92055 A14 1.92344 0.00057 0.00000 0.00302 0.00302 1.92646 D1 2.09602 0.00014 0.00000 0.00136 0.00136 2.09738 D2 0.48663 -0.00076 0.00000 -0.00159 -0.00159 0.48504 D3 -0.04019 -0.00036 0.00000 -0.00168 -0.00168 -0.04187 D4 3.09401 0.00009 0.00000 -0.00128 -0.00128 3.09273 D5 3.08425 0.00002 0.00000 0.00003 0.00003 3.08427 D6 1.12499 -0.00032 0.00000 -0.00067 -0.00067 1.12431 D7 1.15565 -0.00021 0.00000 -0.00070 -0.00070 1.15495 D8 -0.91998 -0.00009 0.00000 0.00009 0.00009 -0.91989 D9 1.27779 0.00016 0.00000 0.00012 0.00012 1.27792 D10 1.15598 -0.00058 0.00000 -0.00089 -0.00089 1.15509 D11 -1.92602 0.00007 0.00000 -0.00086 -0.00086 -1.92689 D12 -3.72145 -0.00079 0.00000 -0.00313 -0.00313 -3.72458 D13 0.48619 -0.00053 0.00000 -0.00171 -0.00171 0.48448 Item Value Threshold Pt 76 Converged? Maximum Force 0.005176 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.011804 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in energy=-1.084317D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085040( 1) 3 3 H 1 1.084431( 2) 2 107.779( 16) 4 4 C 1 1.508232( 3) 3 110.394( 17) 2 120.171( 30) 0 5 5 C 4 1.315860( 4) 1 124.202( 18) 3 27.791( 31) 0 6 6 H 5 1.073706( 5) 4 121.751( 19) 1 -2.399( 32) 0 7 7 H 5 1.073553( 6) 4 121.922( 20) 1 177.200( 33) 0 8 8 H 4 1.076428( 7) 1 115.928( 21) 5 176.716( 34) 0 9 9 H 5 3.856731( 8) 4 94.494( 22) 1 64.418( 35) 0 10 10 C 5 3.306200( 9) 4 79.769( 23) 1 66.174( 36) 0 11 11 C 10 1.315951( 10) 5 79.735( 24) 4 -52.706( 37) 0 12 12 H 10 1.073823( 11) 5 77.784( 25) 4 73.219( 38) 0 13 13 C 11 1.507918( 12) 10 124.221( 26) 5 66.182( 39) 0 14 14 H 11 1.076385( 13) 10 119.767( 27) 5 -110.402( 40) 0 15 15 H 13 1.084940( 14) 11 110.040( 28) 10 -213.403( 41) 0 16 16 H 13 1.084270( 15) 11 110.378( 29) 10 27.758( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085040 3 1 0 1.032640 0.000000 -0.331128 4 6 0 -0.717423 1.222180 -0.516086 5 6 0 -0.395372 1.856591 -1.623016 6 1 0 0.443180 1.556498 -2.222699 7 1 0 -0.959079 2.697719 -1.979745 8 1 0 -1.574417 1.540019 0.052453 9 1 0 -1.257003 -1.109362 -3.932797 10 6 0 -1.424000 -1.025011 -2.875713 11 6 0 -0.543409 -1.452611 -1.996256 12 1 0 -2.346795 -0.565840 -2.574535 13 6 0 -0.695681 -1.305420 -0.503284 14 1 0 0.378648 -1.893340 -2.334150 15 1 0 -0.248762 -2.155395 0.001593 16 1 0 -1.745008 -1.273336 -0.232131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085040 0.000000 3 H 1.084431 1.752677 0.000000 4 C 1.508232 2.138229 2.142581 0.000000 5 C 2.497485 3.307086 2.674906 1.315860 0.000000 6 H 2.749452 3.682422 2.519561 2.090764 1.073706 7 H 3.480935 4.194094 3.736652 2.092345 1.073553 8 H 2.202998 2.432423 3.052136 1.076428 2.073055 9 H 4.275235 5.290503 4.409668 4.171468 3.856731 10 C 3.368701 4.331972 3.682477 3.334209 3.306200 11 C 2.527926 3.449602 2.714160 3.061975 3.333473 12 H 3.529285 4.384074 4.095562 3.176331 3.252939 13 C 1.562494 2.170453 2.172752 2.527725 3.367833 14 H 3.029252 3.926699 2.832761 3.770038 3.894458 15 H 2.169703 2.425174 2.529510 3.449006 4.330922 16 H 2.172631 2.530095 3.057207 2.713699 3.681376 6 7 8 9 10 6 H 0.000000 7 H 1.824210 0.000000 8 H 3.040934 2.418416 0.000000 9 H 3.594700 4.289177 4.796059 0.000000 10 C 3.252226 3.857153 3.895658 1.073513 0.000000 11 C 3.174803 4.171126 3.770414 2.092182 1.315951 12 H 3.523077 3.595880 3.454312 1.824264 1.073823 13 C 3.527600 4.274860 3.029446 3.480672 2.497498 14 H 3.452241 4.795095 4.615007 2.417778 2.072879 15 H 4.382283 5.289892 3.926326 4.194062 3.307241 16 H 4.093713 4.409208 2.832854 3.736303 2.674553 11 12 13 14 15 11 C 0.000000 12 H 2.091165 0.000000 13 C 1.507918 2.750134 0.000000 14 H 1.076385 3.041066 2.202703 0.000000 15 H 2.138252 3.683050 1.084940 2.432696 0.000000 16 H 2.141989 2.519832 1.084270 3.051689 1.752543 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.779 H2-C1-C4=110.0097 H3-C1-C4=110.3938 C1-C4-C5=124.2023 C4-C5-H6=121.751 C4-C5-H7=121.9218 H6-C5-H7=116.3261 C1-C4-H8=115.9282 C5-C4-H8=119.7888 C4-C5-H9= 94.494 H6-C5-H9= 67.9786 H7-C5-H9=106.6319 C4-C5-C10= 79.7687 H6-C5-C10= 77.7466 H7-C5-C10=113.1794 H9-C5-C10= 14.8287 C5-C10-C11= 79.735 C5-C10-H12= 77.7842 C11-C10-H12=121.773 C10-C11-C13=124.2212 C10-C11-H14=119.7674 C13-C11-H14=115.9301 C11-C13-H15=110.0395 C11-C13-H16=110.3782 H15-C13-H16=107.7859 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745300 1.167786 -0.236144 2 1 0 -1.211439 2.096162 0.077135 3 1 0 -0.772127 1.132949 -1.319683 4 6 0 -1.491471 -0.006519 0.346093 5 6 0 -1.632047 -1.166870 -0.258318 6 1 0 -1.245225 -1.340662 -1.244731 7 1 0 -2.133456 -1.993209 0.208875 8 1 0 -1.877653 0.128055 1.341808 9 1 0 2.135238 -1.991239 -0.209798 10 6 0 1.633544 -1.165624 0.258275 11 6 0 1.491268 -0.005292 -0.345973 12 1 0 1.247487 -1.340410 1.244939 13 6 0 0.744098 1.168020 0.236171 14 1 0 1.876842 0.129451 -1.341856 15 1 0 1.208842 2.097069 -0.076842 16 1 0 0.770932 1.132823 1.319537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8291175 2.9655028 2.0820394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9141910548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688401903 A.U. after 12 cycles Convg = 0.8965D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325204 0.000012073 -0.001072715 2 1 0.000191841 -0.000088519 -0.000103902 3 1 -0.000287474 -0.000085645 -0.000151306 4 6 0.000497720 0.000407120 0.000583252 5 6 0.000771143 0.002645636 0.001611911 6 1 -0.000139831 0.000444969 0.000279076 7 1 -0.000001243 0.000303757 0.000190424 8 1 -0.000005807 -0.000043865 0.000084159 9 1 -0.000019738 -0.000355074 -0.000185578 10 6 -0.000566879 -0.002925145 -0.000891724 11 6 -0.000290955 -0.000739864 -0.000035721 12 1 0.000225381 -0.000491419 -0.000269427 13 6 -0.000684680 0.000784597 -0.000112374 14 1 0.000087649 -0.000055507 0.000066528 15 1 -0.000209733 -0.000047637 0.000059577 16 1 0.000107403 0.000234523 -0.000052177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925145 RMS 0.000719769 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000104( 1) 3 H 1 -0.000228( 2) 2 -0.000393( 16) 4 C 1 -0.000214( 3) 3 -0.000333( 17) 2 0.000173( 30) 0 5 C 4 -0.000829( 4) 1 -0.004037( 18) 3 -0.000700( 31) 0 6 H 5 -0.000389( 5) 4 0.000359( 19) 1 -0.000579( 32) 0 7 H 5 0.000175( 6) 4 -0.000255( 20) 1 0.000493( 33) 0 8 H 4 0.000036( 7) 1 -0.000175( 21) 5 0.000033( 34) 0 9 H 5 0.000389( 8) 4 -0.000368( 22) 1 -0.000622( 35) 0 10 C 5 0.003707( 9) 4 -0.002607( 23) 1 -0.001411( 36) 0 11 C 10 -0.000769( 10) 5 -0.001538( 24) 4 0.005261( 37) 0 12 H 10 -0.000479( 11) 5 0.000745( 25) 4 0.000033( 38) 0 13 C 11 0.000070( 12) 10 -0.003593( 26) 5 -0.001749( 39) 0 14 H 11 0.000077( 13) 10 0.000194( 27) 5 -0.000021( 40) 0 15 H 13 -0.000021( 14) 11 0.000181( 28) 10 -0.000393( 41) 0 16 H 13 -0.000110( 15) 11 -0.000003( 29) 10 -0.000459( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005260934 RMS 0.001463143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 76 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37678 B2 0.00478 0.36605 B3 0.01368 0.01419 0.50312 B4 0.00302 -0.00597 0.05917 0.74156 B5 -0.00175 -0.00497 0.00218 0.00597 0.39227 B6 0.00070 0.00075 0.00012 0.01315 0.00689 B7 0.00117 0.00015 0.00817 0.00712 0.00184 B8 -0.00066 -0.00097 0.00045 0.00376 0.00133 B9 0.00754 0.01366 -0.02979 -0.00711 -0.00466 B10 -0.00474 -0.01316 -0.01882 0.00382 -0.01639 B11 -0.00453 -0.00719 -0.00138 -0.00151 -0.01083 B12 -0.00843 0.00278 -0.03667 -0.02144 -0.00153 B13 0.00084 0.00094 0.00038 0.00328 0.00192 B14 0.01046 0.00309 -0.01259 0.00152 0.00241 B15 -0.00321 -0.00261 0.00238 -0.00183 -0.00041 A1 0.00727 0.02578 -0.02334 -0.03019 0.00245 A2 -0.01095 0.00496 0.01471 0.00469 -0.00421 A3 0.00763 -0.05936 0.07108 0.19066 -0.05929 A4 -0.00022 -0.00119 -0.00223 0.01430 -0.00002 A5 0.00205 -0.00144 0.01060 0.01119 -0.02206 A6 -0.00122 0.00315 0.04174 -0.04177 -0.00701 A7 0.00769 0.00360 -0.01074 -0.00571 0.00508 A8 0.03027 -0.00711 -0.04956 0.19270 0.00339 A9 0.01453 0.00995 -0.12866 -0.00017 -0.01110 A10 0.00158 0.00386 0.00776 0.00156 0.00163 A11 -0.01142 -0.04741 -0.08308 0.01592 -0.04611 A12 0.00129 -0.00167 -0.00064 0.00133 0.00058 A13 0.00254 0.00341 0.01771 -0.00296 0.00491 A14 -0.00577 -0.00616 0.00349 0.00922 -0.00920 D1 0.00303 0.00436 0.00949 -0.05389 0.00263 D2 -0.00804 0.01709 0.00088 -0.05565 0.00424 D3 -0.00020 0.00097 -0.01050 0.00443 0.01045 D4 0.00086 0.00067 0.00463 -0.00100 -0.00299 D5 -0.00156 -0.00361 -0.00371 0.01223 -0.00126 D6 -0.00094 -0.00575 0.00088 0.02479 -0.01423 D7 0.02342 0.05352 0.03844 -0.00765 0.03513 D8 0.01419 0.07231 0.07282 -0.15007 0.05700 D9 -0.00227 -0.00008 -0.00321 0.00873 0.00026 D10 0.02028 0.03713 -0.03104 -0.09723 0.02575 D11 0.00221 0.00215 0.00315 -0.00326 0.00263 D12 0.00654 0.00373 0.02773 0.01548 0.00090 D13 -0.00011 0.00529 0.00663 -0.03329 0.00529 B6 B7 B8 B9 B10 B6 0.39375 B7 0.00124 0.38812 B8 0.00073 -0.00224 0.17145 B9 -0.00683 -0.00078 -0.10991 0.27389 B10 0.01595 0.00635 0.01066 0.02078 0.69867 B11 0.00410 0.00169 0.00645 0.01484 -0.01911 B12 -0.00053 0.00037 0.00090 -0.03078 0.06178 B13 -0.00007 -0.00115 -0.00331 0.00141 0.01217 B14 0.00022 0.00005 -0.00161 0.00335 0.00790 B15 0.00033 0.00027 0.00233 0.00178 -0.00296 A1 -0.00169 0.00185 -0.00322 -0.00817 0.00100 A2 0.00193 0.00934 0.00285 -0.01548 -0.00519 A3 0.02738 -0.01577 0.02476 0.06577 -0.03583 A4 -0.02106 0.00413 -0.00405 0.00143 -0.01729 A5 0.00039 -0.00315 -0.00455 0.00749 -0.01812 A6 0.00028 0.00087 0.00011 -0.00424 -0.00465 A7 0.00145 0.01136 1.25593 -0.74542 0.09873 A8 -0.00900 -0.01347 -1.22441 1.26686 -0.06742 A9 -0.00323 -0.00742 0.03669 0.53171 0.20064 A10 0.00023 0.00107 0.00092 0.03456 -0.01749 A11 0.01900 0.00717 0.02712 0.06634 0.18809 A12 -0.00018 0.00048 -0.00160 0.00636 0.03792 A13 -0.00174 0.00023 -0.00411 -0.00290 -0.01377 A14 0.00344 0.00031 0.00253 -0.01692 0.00391 D1 -0.00226 -0.00119 -0.00229 0.00392 0.03421 D2 -0.00369 -0.00291 -0.00484 0.01875 -0.00342 D3 0.00868 0.00034 0.00335 -0.03560 0.00515 D4 -0.00855 -0.00097 -0.00167 0.02245 0.00648 D5 0.00036 0.00617 0.00121 0.00008 -0.00036 D6 -0.00232 -0.00462 -0.13705 0.13921 0.06713 D7 -0.01476 -0.00280 0.13195 0.13207 -0.11435 D8 -0.02410 -0.00577 -0.02457 0.02626 -0.05965 D9 0.00073 -0.00072 -0.00327 -0.00145 0.03948 D10 -0.01737 -0.00602 0.00931 0.23570 0.08566 D11 -0.00154 0.00009 0.00541 -0.00686 0.00204 D12 -0.00115 0.00015 -0.00263 0.01593 -0.05505 D13 -0.00232 0.00006 -0.00306 0.00214 0.00719 B11 B12 B13 B14 B15 B11 0.38379 B12 -0.00371 0.51880 B13 0.00232 0.00734 0.38631 B14 0.00221 0.00485 0.00091 0.38474 B15 -0.00044 0.01239 0.00008 0.00349 0.37173 A1 0.00208 0.02664 -0.00101 -0.00580 0.00132 A2 -0.01214 0.00235 0.00199 -0.00258 -0.00331 A3 -0.05720 -0.10699 0.01324 0.02576 -0.01308 A4 -0.00140 0.00351 -0.00104 -0.00063 -0.00306 A5 -0.00087 0.00385 -0.00032 -0.00046 0.00046 A6 -0.00091 0.00023 -0.00009 -0.00043 0.00133 A7 0.01319 -0.00840 0.02518 0.00631 -0.01420 A8 0.01454 -0.16025 -0.02741 0.01249 0.01840 A9 0.04440 -0.07800 -0.01146 0.03724 -0.00643 A10 -0.01265 0.01020 -0.00232 0.00036 0.00027 A11 -0.05436 0.01305 -0.01235 0.04432 -0.03113 A12 0.00345 -0.04198 0.00196 0.00100 -0.00426 A13 0.00232 0.04459 -0.00194 -0.00050 -0.00786 A14 -0.00672 0.04189 0.00629 -0.01253 -0.00219 D1 0.00402 0.03320 0.00043 0.00525 0.00449 D2 0.01064 0.04329 -0.00298 -0.00099 0.00530 D3 -0.00073 -0.00744 -0.00136 -0.00037 -0.00107 D4 0.00354 0.00408 -0.00120 -0.00007 -0.00139 D5 -0.00209 -0.00312 0.00021 0.00170 -0.00102 D6 -0.07804 0.02505 -0.01051 0.00572 0.00594 D7 0.13888 -0.05216 0.00072 -0.01352 0.01123 D8 0.04667 0.10872 -0.02073 -0.03240 0.03175 D9 -0.00260 -0.00309 0.00348 0.00162 0.00006 D10 0.06102 0.04304 -0.00570 -0.00015 0.02501 D11 0.00169 -0.00754 -0.00608 -0.00146 0.00087 D12 -0.00666 -0.01561 0.00219 0.00416 0.01582 D13 0.00944 0.01993 -0.00396 -0.01404 -0.00338 A1 A2 A3 A4 A5 A1 0.26390 A2 0.10969 0.29407 A3 -0.09965 0.01552 0.93080 A4 -0.00147 -0.00128 -0.03147 0.26914 A5 -0.00553 -0.00639 0.02743 0.09668 0.26812 A6 0.00497 0.02264 0.13347 -0.02081 0.00774 A7 -0.00415 0.04963 0.17841 0.00248 -0.01133 A8 -0.12077 -0.10662 0.62439 -0.00602 0.00864 A9 -0.09431 -0.05586 0.53015 -0.01427 -0.01765 A10 -0.00306 -0.00349 0.01068 -0.00703 -0.00040 A11 -0.04482 0.05103 0.28618 -0.01227 -0.00889 A12 -0.00126 0.00147 0.00994 -0.00100 0.00050 A13 0.00217 -0.00733 -0.03513 0.00049 -0.00041 A14 -0.00369 0.00946 0.03499 -0.00131 -0.00160 D1 -0.02651 -0.06069 -0.08404 -0.00079 0.00571 D2 0.04744 -0.04267 -0.19302 0.00034 0.00058 D3 0.00336 0.00161 -0.01348 -0.01060 -0.04770 D4 -0.00534 -0.00229 0.00081 0.04711 0.01647 D5 0.00378 -0.00980 -0.02588 -0.00487 0.00410 D6 -0.00480 -0.00918 -0.04964 0.00598 0.00093 D7 -0.01932 -0.09103 0.16087 -0.02762 0.01804 D8 0.05787 -0.10216 -0.50501 0.01349 0.00938 D9 -0.00070 -0.00191 0.00353 -0.00215 -0.00084 D10 -0.01748 -0.07920 -0.05274 -0.00660 -0.00297 D11 0.00164 -0.00114 -0.00524 0.00142 0.00042 D12 -0.00602 -0.00566 0.00590 -0.00002 0.00102 D13 0.01555 -0.00985 -0.11678 0.00192 0.00086 A6 A7 A8 A9 A10 A6 0.29792 A7 -0.00282 13.23324 A8 -0.00436 -13.24083 16.55986 A9 -0.01532 -0.08038 2.76289 3.28962 A10 -0.00133 -0.04534 0.07338 0.07831 0.19753 A11 -0.00927 0.28476 0.20192 0.84256 0.01365 A12 0.00057 -0.00756 0.02178 0.00723 -0.00609 A13 0.00148 -0.01026 -0.04080 -0.10407 -0.00222 A14 -0.00158 0.03572 -0.09404 -0.02629 -0.00133 D1 -0.00014 -0.03148 -0.10282 0.05049 0.00158 D2 0.00235 -0.03523 -0.11919 -0.03017 -0.00171 D3 -0.00847 -0.01595 0.05067 -0.01712 -0.00860 D4 -0.00457 0.01196 -0.03923 0.03770 -0.00550 D5 -0.02701 0.01321 -0.00413 0.00746 0.00047 D6 -0.00026 -0.97342 1.11864 0.00596 0.10833 D7 -0.00043 0.81994 0.39715 1.17768 -0.08242 D8 0.01166 -0.04529 -0.19028 -0.31197 0.03942 D9 0.00048 -0.11644 0.17233 0.01336 -0.00210 D10 -0.00221 -0.16132 1.41732 1.33682 0.00331 D11 0.00012 -0.04807 0.03926 -0.01458 -0.02697 D12 0.00254 -0.03804 0.10336 -0.12093 -0.00366 D13 0.00013 0.00541 -0.06171 -0.03400 0.00571 A11 A12 A13 A14 D1 A11 1.00305 A12 0.14932 0.29845 A13 -0.04046 0.00514 0.26622 A14 0.02476 -0.02181 0.08417 0.27084 D1 0.03400 0.00106 -0.00922 0.00437 0.20225 D2 -0.12063 -0.00381 0.00885 -0.01198 0.10648 D3 -0.00610 -0.00105 0.00197 0.00220 0.00380 D4 0.00813 -0.00003 -0.00239 -0.00156 0.00276 D5 0.00150 0.00044 -0.00040 -0.00019 0.01542 D6 0.05364 -0.01552 0.01386 -0.00436 0.00755 D7 -0.16130 0.01635 -0.01040 -0.07301 -0.03545 D8 -0.53126 -0.03609 0.06353 -0.09235 0.03657 D9 0.00223 0.01765 0.00026 0.00015 0.00021 D10 0.07617 -0.02755 -0.00441 -0.08187 0.03313 D11 0.02190 0.02681 -0.00301 0.00264 -0.00090 D12 -0.12823 0.00610 -0.01280 -0.06257 -0.02701 D13 -0.07465 0.00543 0.05601 0.01238 0.01244 D2 D3 D4 D5 D6 D2 0.24466 D3 -0.00097 0.15254 D4 -0.00283 -0.03223 0.13712 D5 0.03470 -0.02027 -0.01561 0.09870 D6 0.01422 0.00490 -0.00721 0.00341 2.77419 D7 0.14942 -0.10050 -0.04536 -0.00397 -2.66257 D8 0.27137 -0.00013 0.00144 -0.00750 0.57788 D9 0.00070 -0.00061 -0.00379 -0.00174 0.38741 D10 0.08804 -0.00410 0.01435 -0.00072 0.14914 D11 0.00336 0.00027 -0.00018 -0.00160 0.01439 D12 -0.00183 0.00084 -0.00192 0.00107 -0.01629 D13 0.03521 0.00058 -0.00074 -0.00312 0.02154 D7 D8 D9 D10 D11 D7 3.86404 D8 -0.03521 1.32734 D9 -0.35723 -0.12257 0.27497 D10 0.71824 0.50762 0.03461 1.21699 D11 -0.00981 0.01138 0.00413 -0.05705 0.09907 D12 0.08715 0.08184 -0.00717 0.02485 -0.01404 D13 0.02584 0.19884 0.00638 0.17243 -0.01707 D12 D13 D12 0.18965 D13 -0.07297 0.20624 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 137.83177 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 76 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05043 -0.00003 -0.00001 -0.00014 -0.00016 2.05027 B2 2.04928 -0.00009 0.00016 -0.00055 -0.00039 2.04889 B3 2.85015 -0.00006 0.00001 -0.00017 -0.00015 2.84999 B4 2.48662 0.00007 0.00001 0.00035 0.00036 2.48698 B5 2.02901 -0.00012 0.00015 -0.00057 -0.00042 2.02859 B6 2.02872 0.00003 -0.00005 0.00019 0.00014 2.02886 B7 2.03415 0.00002 -0.00002 0.00007 0.00005 2.03421 B8 7.28817 -0.00001 -0.00002 0.00023 0.00021 7.28837 B9 6.24781 0.00005 0.00005 0.00020 0.00025 6.24807 B10 2.48679 -0.00009 -0.00002 -0.00028 -0.00031 2.48648 B11 2.02923 -0.00018 0.00018 -0.00083 -0.00065 2.02858 B12 2.84955 0.00007 0.00001 0.00018 0.00019 2.84974 B13 2.03407 0.00005 -0.00001 0.00016 0.00015 2.03422 B14 2.05024 0.00005 -0.00001 0.00017 0.00016 2.05040 B15 2.04897 -0.00004 0.00010 -0.00025 -0.00015 2.04883 A1 1.88110 0.00009 0.00005 0.00057 0.00063 1.88172 A2 1.92673 -0.00013 -0.00005 -0.00058 -0.00063 1.92611 A3 2.16774 -0.00013 -0.00001 -0.00035 -0.00036 2.16737 A4 2.12496 0.00001 0.00000 0.00002 0.00002 2.12497 A5 2.12794 0.00005 0.00000 0.00019 0.00020 2.12813 A6 2.02333 0.00004 0.00001 0.00026 0.00027 2.02360 A7 1.64923 -0.00008 -0.00003 -0.00017 -0.00020 1.64903 A8 1.39223 -0.00004 -0.00001 -0.00020 -0.00020 1.39202 A9 1.39164 -0.00005 -0.00001 -0.00014 -0.00015 1.39149 A10 1.35759 0.00000 -0.00001 0.00002 0.00001 1.35760 A11 2.16807 -0.00011 0.00000 -0.00028 -0.00028 2.16779 A12 2.09034 0.00001 0.00000 0.00016 0.00016 2.09049 A13 1.92055 0.00008 0.00003 0.00046 0.00049 1.92104 A14 1.92646 -0.00009 -0.00005 -0.00039 -0.00044 1.92603 D1 2.09738 0.00006 -0.00002 0.00048 0.00045 2.09784 D2 0.48504 0.00010 0.00002 -0.00001 0.00000 0.48504 D3 -0.04187 0.00002 0.00003 0.00034 0.00036 -0.04150 D4 3.09273 -0.00001 0.00002 -0.00002 0.00000 3.09273 D5 3.08427 -0.00003 0.00000 -0.00027 -0.00027 3.08400 D6 1.12431 0.00006 0.00001 0.00041 0.00042 1.12473 D7 1.15495 0.00008 0.00001 0.00035 0.00036 1.15532 D8 -0.91989 0.00007 0.00000 -0.00028 -0.00028 -0.92017 D9 1.27792 -0.00002 0.00000 -0.00029 -0.00029 1.27763 D10 1.15509 0.00012 0.00001 0.00049 0.00051 1.15559 D11 -1.92689 0.00005 0.00001 0.00056 0.00057 -1.92632 D12 -3.72458 0.00005 0.00004 -0.00003 0.00001 -3.72457 D13 0.48448 0.00003 0.00002 -0.00024 -0.00022 0.48426 Item Value Threshold Pt 76 Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in energy=-5.635769D-07 Optimization completed. -- Optimized point # 76 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.085 -DE/DX = -0.0001 ! ! B2 1.0842 -DE/DX = -0.0002 ! ! B3 1.5082 -DE/DX = -0.0002 ! ! B4 1.3161 -DE/DX = -0.0008 ! ! B5 1.0735 -DE/DX = -0.0004 ! ! B6 1.0736 -DE/DX = 0.0002 ! ! B7 1.0765 -DE/DX = 0.0 ! ! B8 3.8568 -DE/DX = 0.0004 ! ! B9 3.3063 -DE/DX = 0.0037 ! ! B10 1.3158 -DE/DX = -0.0008 ! ! B11 1.0735 -DE/DX = -0.0005 ! ! B12 1.508 -DE/DX = 0.0001 ! ! B13 1.0765 -DE/DX = 0.0001 ! ! B14 1.085 -DE/DX = 0.0 ! ! B15 1.0842 -DE/DX = -0.0001 ! ! A1 107.8149 -DE/DX = -0.0004 ! ! A2 110.3578 -DE/DX = -0.0003 ! ! A3 124.1814 -DE/DX = -0.004 ! ! A4 121.7521 -DE/DX = 0.0004 ! ! A5 121.933 -DE/DX = -0.0003 ! ! A6 115.9439 -DE/DX = -0.0002 ! ! A7 94.4825 -DE/DX = -0.0004 ! ! A8 79.757 -DE/DX = -0.0026 ! ! A9 79.7266 -DE/DX = -0.0015 ! ! A10 77.7847 -DE/DX = 0.0007 ! ! A11 124.2053 -DE/DX = -0.0036 ! ! A12 119.7764 -DE/DX = 0.0002 ! ! A13 110.0675 -DE/DX = 0.0002 ! ! A14 110.3532 -DE/DX = 0.0 ! ! D1 120.1972 -DE/DX = 0.0002 ! ! D2 27.7908 -DE/DX = -0.0007 ! ! D3 -2.378 -DE/DX = -0.0006 ! ! D4 177.2002 -DE/DX = 0.0005 ! ! D5 176.7003 -DE/DX = 0.0 ! ! D6 64.4425 -DE/DX = -0.0006 ! ! D7 66.1947 -DE/DX = -0.0014 ! ! D8 -52.7219 -DE/DX = 0.0053 ! ! D9 73.2026 -DE/DX = 0.0 ! ! D10 66.2106 -DE/DX = -0.0017 ! ! D11 -110.3698 -DE/DX = 0.0 ! ! D12 -213.4022 -DE/DX = -0.0004 ! ! D13 27.746 -DE/DX = -0.0005 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.16884 NET REACTION COORDINATE UP TO THIS POINT = 7.58893 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084469( 1) 3 3 H 1 1.075793( 2) 2 107.835( 16) 4 4 C 1 1.507261( 3) 3 110.363( 17) 2 120.353( 30) 0 5 5 C 4 1.316937( 4) 1 124.202( 18) 3 27.370( 31) 0 6 6 H 5 1.064414( 5) 4 121.786( 19) 1 -2.374( 32) 0 7 7 H 5 1.076049( 6) 4 121.965( 20) 1 177.147( 33) 0 8 8 H 4 1.077461( 7) 1 115.947( 21) 5 176.719( 34) 0 9 9 H 5 3.876121( 8) 4 94.176( 22) 1 64.436( 35) 0 10 10 C 5 3.321758( 9) 4 79.495( 23) 1 66.210( 36) 0 11 11 C 10 1.315742( 10) 5 79.482( 24) 4 -52.662( 37) 0 12 12 H 10 1.061595( 11) 5 77.949( 25) 4 73.312( 38) 0 13 13 C 11 1.508393( 12) 10 124.221( 26) 5 66.238( 39) 0 14 14 H 11 1.078632( 13) 10 119.819( 27) 5 -110.384( 40) 0 15 15 H 13 1.086821( 14) 11 110.040( 28) 10 -213.908( 41) 0 16 16 H 13 1.079277( 15) 11 110.390( 29) 10 27.313( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084469 3 1 0 1.024092 0.000000 -0.329493 4 6 0 -0.717975 1.219374 -0.519109 5 6 0 -0.391807 1.855655 -1.625040 6 1 0 0.443132 1.561130 -2.215893 7 1 0 -0.957506 2.696677 -1.986354 8 1 0 -1.579741 1.535004 0.045390 9 1 0 -1.243337 -1.138340 -3.934847 10 6 0 -1.414868 -1.046734 -2.875465 11 6 0 -0.535925 -1.463398 -1.989446 12 1 0 -2.330767 -0.595378 -2.584967 13 6 0 -0.695678 -1.307039 -0.497709 14 1 0 0.392014 -1.902766 -2.320100 15 1 0 -0.253307 -2.156910 0.015327 16 1 0 -1.741437 -1.271360 -0.233219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084469 0.000000 3 H 1.075793 1.745868 0.000000 4 C 1.507261 2.138650 2.134859 0.000000 5 C 2.497543 3.307327 2.669582 1.316937 0.000000 6 H 2.746575 3.677756 2.516574 2.084237 1.064414 7 H 3.483459 4.197481 3.734165 2.095855 1.076049 8 H 2.203152 2.435468 3.045771 1.077461 2.074690 9 H 4.280739 5.294831 4.408586 4.183550 3.876121 10 C 3.371321 4.333427 3.677792 3.342652 3.321758 11 C 2.527182 3.446405 2.707514 3.064686 3.342106 12 H 3.531148 4.387678 4.086162 3.187820 3.269341 13 C 1.562061 2.166936 2.166624 2.526603 3.371327 14 H 3.026063 3.919858 2.825342 3.771393 3.901694 15 H 2.171787 2.420638 2.530397 3.449758 4.337126 16 H 2.168720 2.526907 3.045287 2.707945 3.679251 6 7 8 9 10 6 H 0.000000 7 H 1.817675 0.000000 8 H 3.034155 2.421703 0.000000 9 H 3.617474 4.311111 4.806477 0.000000 10 C 3.269274 3.874639 3.901788 1.077081 0.000000 11 C 3.187099 4.181383 3.771011 2.095394 1.315742 12 H 3.532883 3.616879 3.467182 1.816449 1.061595 13 C 3.532059 4.279529 3.025514 3.484581 2.497742 14 H 3.465840 4.804942 4.615368 2.422009 2.075101 15 H 4.391719 5.297163 3.923081 4.197799 3.307325 16 H 4.089784 4.408328 2.824792 3.737358 2.671811 11 12 13 14 15 11 C 0.000000 12 H 2.080760 0.000000 13 C 1.508393 2.745291 0.000000 14 H 1.078632 3.031989 2.204330 0.000000 15 H 2.140082 3.676378 1.086821 2.436237 0.000000 16 H 2.138802 2.516939 1.079277 3.050469 1.749430 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8352 H2-C1-C4=110.1455 H3-C1-C4=110.363 C1-C4-C5=124.2023 C4-C5-H6=121.7858 C4-C5-H7=121.9647 H6-C5-H7=116.2479 C1-C4-H8=115.9466 C5-C4-H8=119.7706 C4-C5-H9= 94.1761 H6-C5-H9= 68.1491 H7-C5-H9=106.7458 C4-C5-C10= 79.4955 H6-C5-C10= 77.9282 H7-C5-C10=113.2408 H9-C5-C10= 14.7865 C5-C10-C11= 79.4825 C5-C10-H12= 77.9491 C11-C10-H12=121.7834 C10-C11-C13=124.221 C10-C11-H14=119.8187 C13-C11-H14=115.8809 C11-C13-H15=110.0398 C11-C13-H16=110.3897 H15-C13-H16=107.7317 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744353 1.165635 -0.238326 2 1 0 -1.206394 2.096765 0.070849 3 1 0 -0.769265 1.126394 -1.313115 4 6 0 -1.492768 -0.004595 0.346714 5 6 0 -1.640635 -1.165468 -0.257298 6 1 0 -1.261483 -1.340381 -1.236392 7 1 0 -2.144054 -1.992182 0.212802 8 1 0 -1.875149 0.131723 1.344774 9 1 0 2.146112 -1.991773 -0.211647 10 6 0 1.640900 -1.164593 0.258073 11 6 0 1.492451 -0.005527 -0.346664 12 1 0 1.263174 -1.338043 1.234916 13 6 0 0.743489 1.166275 0.237447 14 1 0 1.874670 0.130866 -1.346040 15 1 0 1.210049 2.097932 -0.071608 16 1 0 0.767832 1.128347 1.315783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8399570 2.9517470 2.0767321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9106859344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688317349 A.U. after 10 cycles Convg = 0.4749D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004776198 -0.000623224 0.000733563 2 1 0.000152182 0.000424975 0.000387996 3 1 0.005625502 -0.000205596 -0.001968040 4 6 -0.000511420 0.001848932 -0.000131888 5 6 -0.005838531 0.005084316 0.005660088 6 1 0.005515901 -0.001633179 -0.003655213 7 1 0.000770899 -0.001106015 0.001112199 8 1 0.000605057 -0.000254148 -0.000320620 9 1 -0.000114035 -0.000229036 0.002407133 10 6 0.007383707 -0.006749979 -0.005971263 11 6 0.001587117 -0.001714022 -0.000318356 12 1 -0.007980115 0.003583774 0.002324859 13 6 0.002754525 -0.000411744 -0.000959697 14 1 -0.001350832 0.000604072 0.000523358 15 1 -0.000478177 0.001020971 -0.000601512 16 1 -0.003345583 0.000359901 0.000777395 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980115 RMS 0.003092853 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000388( 1) 3 H 1 0.005958( 2) 2 -0.000312( 16) 4 C 1 0.000512( 3) 3 0.000279( 17) 2 -0.000829( 30) 0 5 C 4 -0.001937( 4) 1 -0.003307( 18) 3 -0.001113( 31) 0 6 H 5 0.006808( 5) 4 0.000144( 19) 1 -0.000551( 32) 0 7 H 5 -0.001643( 6) 4 -0.000977( 20) 1 0.000607( 33) 0 8 H 4 -0.000726( 7) 1 -0.000149( 21) 5 0.000043( 34) 0 9 H 5 -0.001232( 8) 4 -0.015207( 22) 1 -0.001276( 35) 0 10 C 5 0.004920( 9) 4 0.015081( 23) 1 0.000668( 36) 0 11 C 10 -0.000902( 10) 5 -0.001037( 24) 4 0.004632( 37) 0 12 H 10 0.009045( 11) 5 0.000697( 25) 4 0.000080( 38) 0 13 C 11 -0.000561( 12) 10 -0.004390( 26) 5 -0.001274( 39) 0 14 H 11 -0.001569( 13) 10 0.000091( 27) 5 -0.000057( 40) 0 15 H 13 -0.001277( 14) 11 -0.000002( 28) 10 0.000091( 41) 0 16 H 13 0.003444( 15) 11 -0.000086( 29) 10 -0.000481( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015207155 RMS 0.004179015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 77 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37678 B2 0.00478 0.36605 B3 0.01368 0.01419 0.50312 B4 0.00302 -0.00597 0.05917 0.74156 B5 -0.00175 -0.00497 0.00218 0.00597 0.39227 B6 0.00070 0.00075 0.00012 0.01315 0.00689 B7 0.00117 0.00015 0.00817 0.00712 0.00184 B8 -0.00066 -0.00097 0.00045 0.00376 0.00133 B9 0.00754 0.01366 -0.02979 -0.00711 -0.00466 B10 -0.00474 -0.01316 -0.01882 0.00382 -0.01639 B11 -0.00453 -0.00719 -0.00138 -0.00151 -0.01083 B12 -0.00843 0.00278 -0.03667 -0.02144 -0.00153 B13 0.00084 0.00094 0.00038 0.00328 0.00192 B14 0.01046 0.00309 -0.01259 0.00152 0.00241 B15 -0.00321 -0.00261 0.00238 -0.00183 -0.00041 A1 0.00727 0.02578 -0.02334 -0.03019 0.00245 A2 -0.01095 0.00496 0.01471 0.00469 -0.00421 A3 0.00763 -0.05936 0.07108 0.19066 -0.05929 A4 -0.00022 -0.00119 -0.00223 0.01430 -0.00002 A5 0.00205 -0.00144 0.01060 0.01119 -0.02206 A6 -0.00122 0.00315 0.04174 -0.04177 -0.00701 A7 0.00769 0.00360 -0.01074 -0.00571 0.00508 A8 0.03027 -0.00711 -0.04956 0.19270 0.00339 A9 0.01453 0.00995 -0.12866 -0.00017 -0.01110 A10 0.00158 0.00386 0.00776 0.00156 0.00163 A11 -0.01142 -0.04741 -0.08308 0.01592 -0.04611 A12 0.00129 -0.00167 -0.00064 0.00133 0.00058 A13 0.00254 0.00341 0.01771 -0.00296 0.00491 A14 -0.00577 -0.00616 0.00349 0.00922 -0.00920 D1 0.00303 0.00436 0.00949 -0.05389 0.00263 D2 -0.00804 0.01709 0.00088 -0.05565 0.00424 D3 -0.00020 0.00097 -0.01050 0.00443 0.01045 D4 0.00086 0.00067 0.00463 -0.00100 -0.00299 D5 -0.00156 -0.00361 -0.00371 0.01223 -0.00126 D6 -0.00094 -0.00575 0.00088 0.02479 -0.01423 D7 0.02342 0.05352 0.03844 -0.00765 0.03513 D8 0.01419 0.07231 0.07282 -0.15007 0.05700 D9 -0.00227 -0.00008 -0.00321 0.00873 0.00026 D10 0.02028 0.03713 -0.03104 -0.09723 0.02575 D11 0.00221 0.00215 0.00315 -0.00326 0.00263 D12 0.00654 0.00373 0.02773 0.01548 0.00090 D13 -0.00011 0.00529 0.00663 -0.03329 0.00529 B6 B7 B8 B9 B10 B6 0.39375 B7 0.00124 0.38812 B8 0.00073 -0.00224 0.17145 B9 -0.00683 -0.00078 -0.10991 0.27389 B10 0.01595 0.00635 0.01066 0.02078 0.69867 B11 0.00410 0.00169 0.00645 0.01484 -0.01911 B12 -0.00053 0.00037 0.00090 -0.03078 0.06178 B13 -0.00007 -0.00115 -0.00331 0.00141 0.01217 B14 0.00022 0.00005 -0.00161 0.00335 0.00790 B15 0.00033 0.00027 0.00233 0.00178 -0.00296 A1 -0.00169 0.00185 -0.00322 -0.00817 0.00100 A2 0.00193 0.00934 0.00285 -0.01548 -0.00519 A3 0.02738 -0.01577 0.02476 0.06577 -0.03583 A4 -0.02106 0.00413 -0.00405 0.00143 -0.01729 A5 0.00039 -0.00315 -0.00455 0.00749 -0.01812 A6 0.00028 0.00087 0.00011 -0.00424 -0.00465 A7 0.00145 0.01136 1.25593 -0.74542 0.09873 A8 -0.00900 -0.01347 -1.22441 1.26686 -0.06742 A9 -0.00323 -0.00742 0.03669 0.53171 0.20064 A10 0.00023 0.00107 0.00092 0.03456 -0.01749 A11 0.01900 0.00717 0.02712 0.06634 0.18809 A12 -0.00018 0.00048 -0.00160 0.00636 0.03792 A13 -0.00174 0.00023 -0.00411 -0.00290 -0.01377 A14 0.00344 0.00031 0.00253 -0.01692 0.00391 D1 -0.00226 -0.00119 -0.00229 0.00392 0.03421 D2 -0.00369 -0.00291 -0.00484 0.01875 -0.00342 D3 0.00868 0.00034 0.00335 -0.03560 0.00515 D4 -0.00855 -0.00097 -0.00167 0.02245 0.00648 D5 0.00036 0.00617 0.00121 0.00008 -0.00036 D6 -0.00232 -0.00462 -0.13705 0.13921 0.06713 D7 -0.01476 -0.00280 0.13195 0.13207 -0.11435 D8 -0.02410 -0.00577 -0.02457 0.02626 -0.05965 D9 0.00073 -0.00072 -0.00327 -0.00145 0.03948 D10 -0.01737 -0.00602 0.00931 0.23570 0.08566 D11 -0.00154 0.00009 0.00541 -0.00686 0.00204 D12 -0.00115 0.00015 -0.00263 0.01593 -0.05505 D13 -0.00232 0.00006 -0.00306 0.00214 0.00719 B11 B12 B13 B14 B15 B11 0.38379 B12 -0.00371 0.51880 B13 0.00232 0.00734 0.38631 B14 0.00221 0.00485 0.00091 0.38474 B15 -0.00044 0.01239 0.00008 0.00349 0.37173 A1 0.00208 0.02664 -0.00101 -0.00580 0.00132 A2 -0.01214 0.00235 0.00199 -0.00258 -0.00331 A3 -0.05720 -0.10699 0.01324 0.02576 -0.01308 A4 -0.00140 0.00351 -0.00104 -0.00063 -0.00306 A5 -0.00087 0.00385 -0.00032 -0.00046 0.00046 A6 -0.00091 0.00023 -0.00009 -0.00043 0.00133 A7 0.01319 -0.00840 0.02518 0.00631 -0.01420 A8 0.01454 -0.16025 -0.02741 0.01249 0.01840 A9 0.04440 -0.07800 -0.01146 0.03724 -0.00643 A10 -0.01265 0.01020 -0.00232 0.00036 0.00027 A11 -0.05436 0.01305 -0.01235 0.04432 -0.03113 A12 0.00345 -0.04198 0.00196 0.00100 -0.00426 A13 0.00232 0.04459 -0.00194 -0.00050 -0.00786 A14 -0.00672 0.04189 0.00629 -0.01253 -0.00219 D1 0.00402 0.03320 0.00043 0.00525 0.00449 D2 0.01064 0.04329 -0.00298 -0.00099 0.00530 D3 -0.00073 -0.00744 -0.00136 -0.00037 -0.00107 D4 0.00354 0.00408 -0.00120 -0.00007 -0.00139 D5 -0.00209 -0.00312 0.00021 0.00170 -0.00102 D6 -0.07804 0.02505 -0.01051 0.00572 0.00594 D7 0.13888 -0.05216 0.00072 -0.01352 0.01123 D8 0.04667 0.10872 -0.02073 -0.03240 0.03175 D9 -0.00260 -0.00309 0.00348 0.00162 0.00006 D10 0.06102 0.04304 -0.00570 -0.00015 0.02501 D11 0.00169 -0.00754 -0.00608 -0.00146 0.00087 D12 -0.00666 -0.01561 0.00219 0.00416 0.01582 D13 0.00944 0.01993 -0.00396 -0.01404 -0.00338 A1 A2 A3 A4 A5 A1 0.26390 A2 0.10969 0.29407 A3 -0.09965 0.01552 0.93080 A4 -0.00147 -0.00128 -0.03147 0.26914 A5 -0.00553 -0.00639 0.02743 0.09668 0.26812 A6 0.00497 0.02264 0.13347 -0.02081 0.00774 A7 -0.00415 0.04963 0.17841 0.00248 -0.01133 A8 -0.12077 -0.10662 0.62439 -0.00602 0.00864 A9 -0.09431 -0.05586 0.53015 -0.01427 -0.01765 A10 -0.00306 -0.00349 0.01068 -0.00703 -0.00040 A11 -0.04482 0.05103 0.28618 -0.01227 -0.00889 A12 -0.00126 0.00147 0.00994 -0.00100 0.00050 A13 0.00217 -0.00733 -0.03513 0.00049 -0.00041 A14 -0.00369 0.00946 0.03499 -0.00131 -0.00160 D1 -0.02651 -0.06069 -0.08404 -0.00079 0.00571 D2 0.04744 -0.04267 -0.19302 0.00034 0.00058 D3 0.00336 0.00161 -0.01348 -0.01060 -0.04770 D4 -0.00534 -0.00229 0.00081 0.04711 0.01647 D5 0.00378 -0.00980 -0.02588 -0.00487 0.00410 D6 -0.00480 -0.00918 -0.04964 0.00598 0.00093 D7 -0.01932 -0.09103 0.16087 -0.02762 0.01804 D8 0.05787 -0.10216 -0.50501 0.01349 0.00938 D9 -0.00070 -0.00191 0.00353 -0.00215 -0.00084 D10 -0.01748 -0.07920 -0.05274 -0.00660 -0.00297 D11 0.00164 -0.00114 -0.00524 0.00142 0.00042 D12 -0.00602 -0.00566 0.00590 -0.00002 0.00102 D13 0.01555 -0.00985 -0.11678 0.00192 0.00086 A6 A7 A8 A9 A10 A6 0.29792 A7 -0.00282 13.23324 A8 -0.00436 -13.24083 16.55986 A9 -0.01532 -0.08038 2.76289 3.28962 A10 -0.00133 -0.04534 0.07338 0.07831 0.19753 A11 -0.00927 0.28476 0.20192 0.84256 0.01365 A12 0.00057 -0.00756 0.02178 0.00723 -0.00609 A13 0.00148 -0.01026 -0.04080 -0.10407 -0.00222 A14 -0.00158 0.03572 -0.09404 -0.02629 -0.00133 D1 -0.00014 -0.03148 -0.10282 0.05049 0.00158 D2 0.00235 -0.03523 -0.11919 -0.03017 -0.00171 D3 -0.00847 -0.01595 0.05067 -0.01712 -0.00860 D4 -0.00457 0.01196 -0.03923 0.03770 -0.00550 D5 -0.02701 0.01321 -0.00413 0.00746 0.00047 D6 -0.00026 -0.97342 1.11864 0.00596 0.10833 D7 -0.00043 0.81994 0.39715 1.17768 -0.08242 D8 0.01166 -0.04529 -0.19028 -0.31197 0.03942 D9 0.00048 -0.11644 0.17233 0.01336 -0.00210 D10 -0.00221 -0.16132 1.41732 1.33682 0.00331 D11 0.00012 -0.04807 0.03926 -0.01458 -0.02697 D12 0.00254 -0.03804 0.10336 -0.12093 -0.00366 D13 0.00013 0.00541 -0.06171 -0.03400 0.00571 A11 A12 A13 A14 D1 A11 1.00305 A12 0.14932 0.29845 A13 -0.04046 0.00514 0.26622 A14 0.02476 -0.02181 0.08417 0.27084 D1 0.03400 0.00106 -0.00922 0.00437 0.20225 D2 -0.12063 -0.00381 0.00885 -0.01198 0.10648 D3 -0.00610 -0.00105 0.00197 0.00220 0.00380 D4 0.00813 -0.00003 -0.00239 -0.00156 0.00276 D5 0.00150 0.00044 -0.00040 -0.00019 0.01542 D6 0.05364 -0.01552 0.01386 -0.00436 0.00755 D7 -0.16130 0.01635 -0.01040 -0.07301 -0.03545 D8 -0.53126 -0.03609 0.06353 -0.09235 0.03657 D9 0.00223 0.01765 0.00026 0.00015 0.00021 D10 0.07617 -0.02755 -0.00441 -0.08187 0.03313 D11 0.02190 0.02681 -0.00301 0.00264 -0.00090 D12 -0.12823 0.00610 -0.01280 -0.06257 -0.02701 D13 -0.07465 0.00543 0.05601 0.01238 0.01244 D2 D3 D4 D5 D6 D2 0.24466 D3 -0.00097 0.15254 D4 -0.00283 -0.03223 0.13712 D5 0.03470 -0.02027 -0.01561 0.09870 D6 0.01422 0.00490 -0.00721 0.00341 2.77419 D7 0.14942 -0.10050 -0.04536 -0.00397 -2.66257 D8 0.27137 -0.00013 0.00144 -0.00750 0.57788 D9 0.00070 -0.00061 -0.00379 -0.00174 0.38741 D10 0.08804 -0.00410 0.01435 -0.00072 0.14914 D11 0.00336 0.00027 -0.00018 -0.00160 0.01439 D12 -0.00183 0.00084 -0.00192 0.00107 -0.01629 D13 0.03521 0.00058 -0.00074 -0.00312 0.02154 D7 D8 D9 D10 D11 D7 3.86404 D8 -0.03521 1.32734 D9 -0.35723 -0.12257 0.27497 D10 0.71824 0.50762 0.03461 1.21699 D11 -0.00981 0.01138 0.00413 -0.05705 0.09907 D12 0.08715 0.08184 -0.00717 0.02485 -0.01404 D13 0.02584 0.19884 0.00638 0.17243 -0.01707 D12 D13 D12 0.18965 D13 -0.07297 0.20624 ANGLE THETA= 72.48302 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 76 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04935 0.00033 0.00000 0.00160 0.00160 2.05095 B2 2.03295 0.00559 0.00000 0.01702 0.01702 2.04997 B3 2.84831 0.00008 0.00000 0.00061 0.00061 2.84892 B4 2.48865 -0.00084 0.00000 -0.00255 -0.00255 2.48610 B5 2.01145 0.00660 0.00000 0.01842 0.01842 2.02987 B6 2.03344 -0.00165 0.00000 -0.00500 -0.00500 2.02844 B7 2.03611 -0.00073 0.00000 -0.00193 -0.00193 2.03417 B8 7.32481 0.00013 0.00000 -0.00511 -0.00511 7.31969 B9 6.27721 0.00422 0.00000 -0.00056 -0.00056 6.27666 B10 2.48639 -0.00007 0.00000 0.00119 0.00119 2.48758 B11 2.00612 0.00876 0.00000 0.02454 0.02454 2.03066 B12 2.85045 -0.00004 0.00000 -0.00055 -0.00055 2.84990 B13 2.03832 -0.00155 0.00000 -0.00427 -0.00427 2.03405 B14 2.05379 -0.00117 0.00000 -0.00364 -0.00364 2.05015 B15 2.03954 0.00322 0.00000 0.00929 0.00929 2.04883 A1 1.88208 -0.00029 0.00000 -0.00246 -0.00246 1.87962 A2 1.92620 0.00005 0.00000 0.00126 0.00126 1.92746 A3 2.16774 -0.00052 0.00000 0.00169 0.00169 2.16943 A4 2.12556 0.00010 0.00000 -0.00051 -0.00051 2.12506 A5 2.12869 -0.00015 0.00000 -0.00026 -0.00026 2.12843 A6 2.02365 -0.00020 0.00000 -0.00122 -0.00122 2.02243 A7 1.64368 -0.00243 0.00000 0.00001 0.00001 1.64370 A8 1.38746 0.00036 0.00000 0.00074 0.00074 1.38820 A9 1.38723 -0.00051 0.00000 0.00029 0.00029 1.38752 A10 1.36047 0.00040 0.00000 0.00004 0.00004 1.36051 A11 2.16807 -0.00033 0.00000 0.00091 0.00091 2.16897 A12 2.09123 -0.00013 0.00000 -0.00101 -0.00101 2.09022 A13 1.92056 -0.00006 0.00000 -0.00079 -0.00079 1.91977 A14 1.92666 0.00010 0.00000 0.00080 0.00080 1.92746 D1 2.10056 -0.00032 0.00000 -0.00378 -0.00378 2.09678 D2 0.47770 -0.00074 0.00000 0.00075 0.00075 0.47845 D3 -0.04143 -0.00054 0.00000 -0.00184 -0.00184 -0.04328 D4 3.09180 0.00029 0.00000 -0.00021 -0.00021 3.09159 D5 3.08433 -0.00010 0.00000 0.00042 0.00042 3.08475 D6 1.12462 -0.00065 0.00000 -0.00140 -0.00140 1.12322 D7 1.15559 -0.00074 0.00000 -0.00133 -0.00133 1.15426 D8 -0.91912 0.00130 0.00000 0.00120 0.00120 -0.91792 D9 1.27954 0.00013 0.00000 0.00058 0.00058 1.28012 D10 1.15608 -0.00097 0.00000 -0.00171 -0.00171 1.15437 D11 -1.92656 -0.00013 0.00000 -0.00127 -0.00127 -1.92783 D12 -3.73339 -0.00040 0.00000 0.00173 0.00173 -3.73166 D13 0.47670 -0.00055 0.00000 0.00074 0.00074 0.47744 Item Value Threshold Pt 77 Converged? Maximum Force 0.008762 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.024539 0.001800 NO RMS Displacement 0.005903 0.001200 NO Predicted change in energy=-2.479796D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085314( 1) 3 3 H 1 1.084798( 2) 2 107.694( 16) 4 4 C 1 1.507584( 3) 3 110.435( 17) 2 120.137( 30) 0 5 5 C 4 1.315585( 4) 1 124.299( 18) 3 27.413( 31) 0 6 6 H 5 1.074162( 5) 4 121.757( 19) 1 -2.480( 32) 0 7 7 H 5 1.073403( 6) 4 121.950( 20) 1 177.135( 33) 0 8 8 H 4 1.076437( 7) 1 115.877( 21) 5 176.743( 34) 0 9 9 H 5 3.873416( 8) 4 94.177( 22) 1 64.356( 35) 0 10 10 C 5 3.321464( 9) 4 79.538( 23) 1 66.134( 36) 0 11 11 C 10 1.316371( 10) 5 79.499( 24) 4 -52.593( 37) 0 12 12 H 10 1.074580( 11) 5 77.952( 25) 4 73.346( 38) 0 13 13 C 11 1.508102( 12) 10 124.273( 26) 5 66.140( 39) 0 14 14 H 11 1.076372( 13) 10 119.761( 27) 5 -110.456( 40) 0 15 15 H 13 1.084895( 14) 11 109.995( 28) 10 -213.808( 41) 0 16 16 H 13 1.084194( 15) 11 110.435( 29) 10 27.355( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085314 3 1 0 1.033479 0.000000 -0.329710 4 6 0 -0.717044 1.221751 -0.515736 5 6 0 -0.391282 1.862636 -1.617511 6 1 0 0.452686 1.569220 -2.213707 7 1 0 -0.956216 2.702817 -1.974079 8 1 0 -1.578140 1.534628 0.049365 9 1 0 -1.235082 -1.120778 -3.939276 10 6 0 -1.407976 -1.034938 -2.883419 11 6 0 -0.530114 -1.455179 -1.997084 12 1 0 -2.336248 -0.580856 -2.588727 13 6 0 -0.691039 -1.304928 -0.505139 14 1 0 0.396237 -1.892018 -2.328175 15 1 0 -0.248253 -2.154944 0.003203 16 1 0 -1.741567 -1.270651 -0.239257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085314 0.000000 3 H 1.084798 1.752248 0.000000 4 C 1.507584 2.137800 2.142804 0.000000 5 C 2.497771 3.305719 2.675405 1.315585 0.000000 6 H 2.750977 3.681157 2.519766 2.090959 1.074162 7 H 3.480884 4.192786 3.737386 2.092253 1.073403 8 H 2.201828 2.432859 3.052759 1.076437 2.072365 9 H 4.277787 5.294155 4.408115 4.180482 3.873416 10 C 3.371587 4.336396 3.681471 3.343046 3.321464 11 C 2.527234 3.449600 2.709705 3.065173 3.342341 12 H 3.535103 4.392496 4.098245 3.188810 3.270598 13 C 1.560621 2.170233 2.169695 2.526835 3.370562 14 H 3.026076 3.922836 2.824831 3.770927 3.901622 15 H 2.169198 2.424124 2.529318 3.448352 4.334526 16 H 2.169068 2.530237 3.053460 2.708903 3.679721 6 7 8 9 10 6 H 0.000000 7 H 1.824135 0.000000 8 H 3.040879 2.417804 0.000000 9 H 3.614172 4.308090 4.803970 0.000000 10 C 3.269895 3.873215 3.902928 1.073356 0.000000 11 C 3.187445 4.179835 3.771638 2.093063 1.316371 12 H 3.541415 3.614524 3.465477 1.824298 1.074580 13 C 3.533842 4.276695 3.026136 3.481837 2.498621 14 H 3.463590 4.802813 4.614408 2.419020 2.073177 15 H 4.390376 5.292324 3.922202 4.193622 3.306351 16 H 4.096104 4.406226 2.824819 3.737529 2.675525 11 12 13 14 15 11 C 0.000000 12 H 2.092033 0.000000 13 C 1.508102 2.751787 0.000000 14 H 1.076372 3.041957 2.202341 0.000000 15 H 2.137818 3.681790 1.084895 2.433069 0.000000 16 H 2.142807 2.519815 1.084194 3.052848 1.752355 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6942 H2-C1-C4=110.0045 H3-C1-C4=110.4352 C1-C4-C5=124.2989 C4-C5-H6=121.7567 C4-C5-H7=121.95 H6-C5-H7=116.2922 C1-C4-H8=115.8768 C5-C4-H8=119.745 C4-C5-H9= 94.1769 H6-C5-H9= 68.1655 H7-C5-H9=106.8048 C4-C5-C10= 79.5379 H6-C5-C10= 77.9166 H7-C5-C10=113.274 H9-C5-C10= 14.7457 C5-C10-C11= 79.499 C5-C10-H12= 77.9517 C11-C10-H12=121.758 C10-C11-C13=124.273 C10-C11-H14=119.761 C13-C11-H14=115.8854 C11-C13-H15=109.9947 C11-C13-H16=110.4353 H15-C13-H16=107.7778 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744482 1.165734 0.236380 2 1 0 1.211911 2.095347 -0.072220 3 1 0 0.767737 1.128935 1.320305 4 6 0 1.492892 -0.006114 -0.346256 5 6 0 1.639712 -1.166003 0.256957 6 1 0 1.257273 -1.341680 1.245239 7 1 0 2.142076 -1.990568 -0.211996 8 1 0 1.876486 0.129942 -1.342781 9 1 0 -2.145104 -1.988496 0.211942 10 6 0 -1.641762 -1.164526 -0.256902 11 6 0 -1.492925 -0.004203 0.346697 12 1 0 -1.259950 -1.340736 -1.245787 13 6 0 -0.742641 1.166631 -0.236908 14 1 0 -1.875405 0.132474 1.343494 15 1 0 -1.207906 2.096673 0.072199 16 1 0 -0.765667 1.129004 -1.320205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8374493 2.9513045 2.0767543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8246040195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688546197 A.U. after 12 cycles Convg = 0.8066D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001784567 0.000142833 -0.000828478 2 1 0.000020753 -0.000169147 -0.000261256 3 1 -0.000406684 0.000230885 -0.000059242 4 6 0.000056452 0.000478096 0.000724736 5 6 0.001274682 0.002484669 0.001082907 6 1 -0.000414750 0.000427478 0.000413982 7 1 -0.000056718 0.000411112 0.000243200 8 1 -0.000078678 -0.000077126 0.000077980 9 1 0.000113437 -0.000435151 -0.000248417 10 6 -0.000816499 -0.002788153 -0.000139709 11 6 -0.000657836 -0.000383975 -0.000407648 12 1 0.000729996 -0.000622819 -0.000349649 13 6 -0.001459595 0.000426835 -0.000173399 14 1 0.000118391 -0.000029835 0.000036969 15 1 -0.000122535 -0.000003493 0.000141792 16 1 -0.000084984 -0.000092209 -0.000253768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788153 RMS 0.000759692 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000261( 1) 3 H 1 -0.000369( 2) 2 -0.000042( 16) 4 C 1 0.000106( 3) 3 -0.000707( 17) 2 0.000330( 30) 0 5 C 4 -0.000926( 4) 1 -0.006039( 18) 3 0.000054( 31) 0 6 H 5 -0.000672( 5) 4 0.000269( 19) 1 -0.000410( 32) 0 7 H 5 0.000271( 6) 4 -0.000384( 20) 1 0.000601( 33) 0 8 H 4 0.000081( 7) 1 -0.000197( 21) 5 -0.000085( 34) 0 9 H 5 0.000459( 8) 4 -0.000068( 22) 1 -0.001678( 35) 0 10 C 5 0.004186( 9) 4 -0.001056( 23) 1 0.002540( 36) 0 11 C 10 -0.001887( 10) 5 0.000186( 24) 4 0.008003( 37) 0 12 H 10 -0.000990( 11) 5 0.000512( 25) 4 -0.000012( 38) 0 13 C 11 -0.000071( 12) 10 -0.005505( 26) 5 0.001215( 39) 0 14 H 11 0.000103( 13) 10 0.000146( 27) 5 0.000042( 40) 0 15 H 13 0.000019( 14) 11 0.000319( 28) 10 -0.000197( 41) 0 16 H 13 0.000017( 15) 11 -0.000562( 29) 10 0.000129( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008003122 RMS 0.002004723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 77 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37719 B2 0.00729 0.36934 B3 0.01366 0.01183 0.50270 B4 0.00290 -0.00250 0.05996 0.74013 B5 0.00131 0.00021 -0.00047 0.00978 0.39991 B6 -0.00011 -0.00102 0.00075 0.01228 0.00442 B7 0.00081 -0.00086 0.00841 0.00681 0.00049 B8 -0.00139 -0.00275 0.00099 0.00304 -0.00110 B9 0.00709 0.00324 -0.03118 -0.00431 -0.01662 B10 -0.00305 0.00620 -0.01723 0.00019 0.00631 B11 -0.00031 0.00161 -0.00475 0.00319 0.00156 B12 -0.00857 0.00337 -0.03640 -0.02189 -0.00095 B13 0.00019 0.00025 0.00102 0.00232 0.00077 B14 0.00994 0.00222 -0.01212 0.00085 0.00112 B15 -0.00204 -0.00340 0.00083 0.00062 -0.00060 A1 0.00691 0.02197 -0.02362 -0.02953 -0.00203 A2 -0.00986 0.01557 0.01539 0.00300 0.00833 A3 0.01255 -0.00240 0.07582 0.17987 0.00750 A4 -0.00023 -0.00068 -0.00212 0.01410 0.00055 A5 0.00178 -0.00222 0.01077 0.01097 -0.02309 A6 -0.00112 0.00438 0.04185 -0.04201 -0.00556 A7 0.00209 0.00142 -0.00450 -0.01527 -0.00072 A8 0.03580 -0.01111 -0.05686 0.20429 0.00221 A9 0.01242 -0.01421 -0.13064 0.00437 -0.03944 A10 0.00185 0.00680 0.00799 0.00103 0.00509 A11 -0.00795 -0.00306 -0.07896 0.00684 0.00568 A12 0.00128 -0.00145 -0.00059 0.00125 0.00082 A13 0.00221 0.00024 0.01752 -0.00247 0.00116 A14 -0.00500 0.00254 0.00419 0.00761 0.00102 D1 0.00209 -0.00315 0.00921 -0.05299 -0.00636 D2 -0.00925 0.00573 0.00020 -0.05391 -0.00921 D3 -0.00036 -0.00059 -0.01060 0.00468 0.00861 D4 0.00078 -0.00065 0.00450 -0.00070 -0.00452 D5 -0.00127 0.00001 -0.00339 0.01152 0.00297 D6 -0.00009 0.00433 0.00175 0.02282 -0.00243 D7 0.01913 0.00123 0.03382 0.00268 -0.02605 D8 0.00825 0.00417 0.06720 -0.13723 -0.02292 D9 -0.00213 0.00148 -0.00309 0.00845 0.00210 D10 0.01592 -0.01291 -0.03517 -0.08781 -0.03294 D11 0.00200 -0.00034 0.00294 -0.00278 -0.00028 D12 0.00669 0.00427 0.02766 0.01555 0.00160 D13 -0.00084 -0.00202 0.00613 -0.03208 -0.00334 B6 B7 B8 B9 B10 B6 0.39451 B7 0.00163 0.38832 B8 0.00147 -0.00187 0.17216 B9 -0.00390 0.00038 -0.10737 0.26963 B10 0.01020 0.00396 0.00561 0.02448 0.69916 B11 0.00025 -0.00034 0.00272 -0.00068 0.01111 B12 -0.00064 0.00034 0.00083 -0.02974 0.06017 B13 0.00034 -0.00090 -0.00289 0.00422 0.00704 B14 0.00064 0.00028 -0.00119 0.00543 0.00396 B15 0.00012 0.00003 0.00202 -0.00459 0.00787 A1 -0.00055 0.00233 -0.00221 -0.00876 0.00067 A2 -0.00128 0.00799 0.00002 -0.01425 -0.00352 A3 0.01047 -0.02280 0.00991 0.07694 -0.03492 A4 -0.02119 0.00408 -0.00416 0.00180 -0.01775 A5 0.00069 -0.00300 -0.00426 0.00834 -0.01987 A6 -0.00008 0.00072 -0.00021 -0.00398 -0.00466 A7 0.00404 0.01310 1.25874 -0.71887 0.05166 A8 -0.00992 -0.01456 -1.22580 1.23677 -0.01639 A9 0.00395 -0.00444 0.04300 0.52709 0.20005 A10 -0.00065 0.00071 0.00014 0.03506 -0.01731 A11 0.00596 0.00180 0.01570 0.07685 0.18563 A12 -0.00024 0.00046 -0.00165 0.00653 0.03772 A13 -0.00078 0.00064 -0.00326 -0.00322 -0.01435 A14 0.00085 -0.00077 0.00025 -0.01532 0.00424 D1 0.00007 -0.00019 -0.00021 0.00388 0.03159 D2 -0.00024 -0.00145 -0.00179 0.01763 -0.00555 D3 0.00915 0.00054 0.00376 -0.03579 0.00492 D4 -0.00817 -0.00081 -0.00134 0.02206 0.00668 D5 -0.00070 0.00572 0.00027 0.00087 -0.00044 D6 -0.00530 -0.00585 -0.13967 0.14134 0.06704 D7 0.00068 0.00358 0.14549 0.12067 -0.11319 D8 -0.00387 0.00265 -0.00679 0.01308 -0.06107 D9 0.00026 -0.00091 -0.00368 -0.00117 0.03956 D10 -0.00251 0.00016 0.02237 0.22605 0.08458 D11 -0.00080 0.00040 0.00606 -0.00738 0.00206 D12 -0.00135 0.00005 -0.00281 0.01556 -0.05422 D13 -0.00011 0.00098 -0.00112 0.00117 0.00626 B11 B12 B13 B14 B15 B11 0.40323 B12 -0.00310 0.51868 B13 0.00028 0.00717 0.38644 B14 0.00010 0.00474 0.00110 0.38495 B15 0.00038 0.01294 0.00040 0.00354 0.36979 A1 -0.00390 0.02694 0.00000 -0.00502 -0.00077 A2 0.00469 0.00153 -0.00081 -0.00475 0.00244 A3 0.03162 -0.11176 -0.00188 0.01417 0.01886 A4 -0.00069 0.00345 -0.00118 -0.00073 -0.00271 A5 -0.00241 0.00384 -0.00013 -0.00028 0.00026 A6 0.00101 0.00012 -0.00042 -0.00069 0.00203 A7 0.00085 -0.01032 0.02529 0.00724 -0.00898 A8 0.01802 -0.15763 -0.02584 0.01278 0.00916 A9 0.00669 -0.07598 -0.00504 0.04216 -0.01995 A10 -0.00804 0.00996 -0.00310 -0.00024 0.00191 A11 0.01419 0.00920 -0.02415 0.03533 -0.00583 A12 0.00375 -0.04201 0.00190 0.00096 -0.00411 A13 -0.00272 0.04483 -0.00111 0.00015 -0.00956 A14 0.00688 0.04117 0.00398 -0.01430 0.00266 D1 -0.00818 0.03372 0.00240 0.00680 0.00062 D2 -0.00744 0.04415 0.00002 0.00134 -0.00080 D3 -0.00319 -0.00732 -0.00095 -0.00005 -0.00192 D4 0.00153 0.00420 -0.00085 0.00019 -0.00216 D5 0.00352 -0.00343 -0.00075 0.00096 0.00102 D6 -0.06237 0.02420 -0.01319 0.00367 0.01163 D7 0.05772 -0.04769 0.01462 -0.00290 -0.01836 D8 -0.05964 0.11440 -0.00264 -0.01854 -0.00641 D9 -0.00016 -0.00322 0.00307 0.00130 0.00092 D10 -0.01705 0.04721 0.00759 0.01003 -0.00301 D11 -0.00217 -0.00733 -0.00542 -0.00095 -0.00054 D12 -0.00565 -0.01562 0.00206 0.00404 0.01602 D13 -0.00212 0.02051 -0.00203 -0.01254 -0.00737 A1 A2 A3 A4 A5 A1 0.26401 A2 0.10923 0.29573 A3 -0.10053 0.02013 0.93193 A4 -0.00138 -0.00149 -0.03284 0.26912 A5 -0.00518 -0.00739 0.02229 0.09664 0.26823 A6 0.00496 0.02272 0.13340 -0.02084 0.00763 A7 0.00502 0.02424 0.03973 0.00109 -0.00996 A8 -0.13064 -0.07957 0.77488 -0.00436 0.00773 A9 -0.09390 -0.05792 0.52908 -0.01370 -0.01547 A10 -0.00313 -0.00317 0.01115 -0.00710 -0.00067 A11 -0.04488 0.05292 0.27774 -0.01344 -0.01281 A12 -0.00122 0.00138 0.00934 -0.00101 0.00049 A13 0.00232 -0.00787 -0.03676 0.00055 -0.00011 A14 -0.00386 0.01026 0.03571 -0.00152 -0.00239 D1 -0.02591 -0.06264 -0.09156 -0.00068 0.00645 D2 0.04799 -0.04463 -0.19898 0.00055 0.00165 D3 0.00342 0.00137 -0.01413 -0.01057 -0.04755 D4 -0.00536 -0.00228 0.00142 0.04715 0.01658 D5 0.00375 -0.00958 -0.02622 -0.00497 0.00377 D6 -0.00490 -0.00850 -0.05019 0.00573 0.00003 D7 -0.01890 -0.09420 0.16569 -0.02630 0.02270 D8 0.05898 -0.10785 -0.50731 0.01512 0.01553 D9 -0.00074 -0.00175 0.00371 -0.00218 -0.00099 D10 -0.01666 -0.08340 -0.05456 -0.00540 0.00155 D11 0.00167 -0.00131 -0.00511 0.00148 0.00064 D12 -0.00618 -0.00518 0.00833 -0.00001 0.00095 D13 0.01582 -0.01088 -0.11932 0.00208 0.00154 A6 A7 A8 A9 A10 A6 0.29791 A7 -0.00584 13.22435 A8 -0.00108 -13.21566 16.51569 A9 -0.01530 -0.02162 2.69920 3.29033 A10 -0.00133 -0.05246 0.08106 0.07808 0.19757 A11 -0.00952 0.17582 0.32119 0.84567 0.01353 A12 0.00056 -0.00815 0.02248 0.00748 -0.00612 A13 0.00145 -0.00271 -0.04881 -0.10335 -0.00233 A14 -0.00158 0.01459 -0.07117 -0.02668 -0.00123 D1 -0.00029 -0.01393 -0.12104 0.05375 0.00114 D2 0.00224 -0.00816 -0.14792 -0.02752 -0.00210 D3 -0.00848 -0.01224 0.04671 -0.01683 -0.00864 D4 -0.00455 0.01523 -0.04285 0.03745 -0.00548 D5 -0.02702 0.00435 0.00553 0.00756 0.00047 D6 -0.00029 -0.99804 1.14543 0.00609 0.10837 D7 -0.00024 0.94787 0.25767 1.17618 -0.08254 D8 0.01173 0.12052 -0.37010 -0.31027 0.03882 D9 0.00048 -0.12022 0.17642 0.01326 -0.00208 D10 -0.00217 -0.03958 1.28530 1.33812 0.00286 D11 0.00013 -0.04200 0.03266 -0.01462 -0.02698 D12 0.00259 -0.03913 0.10427 -0.12196 -0.00353 D13 0.00009 0.02297 -0.08049 -0.03285 0.00553 A11 A12 A13 A14 D1 A11 0.98912 A12 0.14881 0.29845 A13 -0.04123 0.00516 0.26640 A14 0.02390 -0.02189 0.08389 0.27103 D1 0.02931 0.00111 -0.00861 0.00315 0.20416 D2 -0.12346 -0.00371 0.00949 -0.01300 0.10869 D3 -0.00636 -0.00104 0.00205 0.00209 0.00408 D4 0.00882 -0.00001 -0.00238 -0.00148 0.00285 D5 0.00063 0.00040 -0.00048 -0.00021 0.01499 D6 0.05155 -0.01563 0.01361 -0.00434 0.00632 D7 -0.14893 0.01693 -0.00922 -0.07277 -0.02927 D8 -0.52191 -0.03538 0.06552 -0.09335 0.04568 D9 0.00212 0.01763 0.00021 0.00019 -0.00001 D10 0.08294 -0.02702 -0.00294 -0.08263 0.03984 D11 0.02241 0.02684 -0.00295 0.00264 -0.00059 D12 -0.12640 0.00610 -0.01294 -0.06219 -0.02738 D13 -0.07545 0.00549 0.05635 0.01192 0.01370 D2 D3 D4 D5 D6 D2 0.24696 D3 -0.00069 0.15258 D4 -0.00281 -0.03223 0.13709 D5 0.03440 -0.02030 -0.01557 0.09866 D6 0.01331 0.00480 -0.00709 0.00330 2.77396 D7 0.15375 -0.10006 -0.04606 -0.00328 -2.66102 D8 0.27869 0.00066 0.00074 -0.00715 0.57837 D9 0.00050 -0.00063 -0.00378 -0.00174 0.38743 D10 0.09344 -0.00351 0.01384 -0.00047 0.14948 D11 0.00358 0.00030 -0.00021 -0.00158 0.01445 D12 -0.00236 0.00077 -0.00197 0.00122 -0.01587 D13 0.03644 0.00073 -0.00076 -0.00323 0.02119 D7 D8 D9 D10 D11 D7 3.85420 D8 -0.04010 1.33124 D9 -0.35723 -0.12282 0.27498 D10 0.71477 0.51064 0.03442 1.21932 D11 -0.01019 0.01126 0.00412 -0.05713 0.09905 D12 0.08496 0.07893 -0.00710 0.02271 -0.01415 D13 0.02743 0.20200 0.00629 0.17476 -0.01698 D12 D13 D12 0.18969 D13 -0.07329 0.20686 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 130.74459 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 76 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05095 -0.00020 -0.00019 -0.00048 -0.00066 2.05028 B2 2.04997 -0.00061 -0.00214 0.00044 -0.00170 2.04828 B3 2.84892 0.00007 -0.00010 0.00057 0.00047 2.84940 B4 2.48610 0.00013 0.00030 0.00075 0.00105 2.48714 B5 2.02987 -0.00074 -0.00231 0.00062 -0.00169 2.02818 B6 2.02844 0.00023 0.00063 -0.00001 0.00061 2.02905 B7 2.03417 0.00007 0.00024 -0.00009 0.00016 2.03433 B8 7.31969 0.00049 0.00130 0.00056 0.00186 7.32155 B9 6.27666 0.00086 0.00066 0.00070 0.00136 6.27802 B10 2.48758 -0.00036 -0.00012 -0.00119 -0.00131 2.48627 B11 2.03066 -0.00108 -0.00307 0.00039 -0.00268 2.02798 B12 2.84990 0.00002 0.00007 -0.00005 0.00002 2.84992 B13 2.03405 0.00014 0.00054 -0.00023 0.00030 2.03435 B14 2.05015 0.00012 0.00046 -0.00002 0.00043 2.05059 B15 2.04883 -0.00015 -0.00118 0.00087 -0.00031 2.04852 A1 1.87962 0.00020 0.00026 0.00148 0.00174 1.88136 A2 1.92746 -0.00021 -0.00012 -0.00107 -0.00119 1.92627 A3 2.16943 -0.00048 -0.00016 -0.00125 -0.00142 2.16801 A4 2.12506 0.00004 0.00007 -0.00026 -0.00019 2.12486 A5 2.12843 -0.00010 0.00003 -0.00001 0.00002 2.12845 A6 2.02243 0.00004 0.00013 0.00055 0.00068 2.02311 A7 1.64370 -0.00005 -0.00011 -0.00044 -0.00054 1.64315 A8 1.38820 -0.00016 -0.00017 -0.00040 -0.00057 1.38763 A9 1.38752 -0.00002 -0.00012 -0.00026 -0.00037 1.38715 A10 1.36051 0.00003 0.00005 -0.00072 -0.00066 1.35985 A11 2.16897 -0.00035 -0.00009 -0.00055 -0.00063 2.16834 A12 2.09022 0.00005 0.00012 0.00028 0.00040 2.09062 A13 1.91977 0.00009 0.00006 0.00067 0.00073 1.92050 A14 1.92746 -0.00022 -0.00006 -0.00105 -0.00111 1.92635 D1 2.09678 0.00015 0.00045 0.00112 0.00157 2.09835 D2 0.47845 0.00010 -0.00023 -0.00015 -0.00039 0.47806 D3 -0.04328 0.00005 0.00019 0.00181 0.00200 -0.04128 D4 3.09159 0.00019 0.00000 0.00105 0.00106 3.09265 D5 3.08475 -0.00005 -0.00003 -0.00053 -0.00057 3.08418 D6 1.12322 -0.00007 0.00014 0.00102 0.00115 1.12438 D7 1.15426 0.00024 0.00014 0.00103 0.00117 1.15543 D8 -0.91792 0.00032 -0.00010 -0.00077 -0.00087 -0.91879 D9 1.28012 0.00001 -0.00002 -0.00055 -0.00057 1.27956 D10 1.15437 0.00026 0.00018 0.00150 0.00168 1.15604 D11 -1.92783 0.00006 0.00012 0.00089 0.00101 -1.92682 D12 -3.73166 -0.00005 -0.00037 -0.00061 -0.00098 -3.73264 D13 0.47744 0.00009 -0.00023 -0.00025 -0.00048 0.47696 Item Value Threshold Pt 77 Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.002678 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in energy=-7.926721D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084963( 1) 3 3 H 1 1.083900( 2) 2 107.794( 16) 4 4 C 1 1.507835( 3) 3 110.367( 17) 2 120.227( 30) 0 5 5 C 4 1.316140( 4) 1 124.218( 18) 3 27.391( 31) 0 6 6 H 5 1.073269( 5) 4 121.746( 19) 1 -2.365( 32) 0 7 7 H 5 1.073727( 6) 4 121.951( 20) 1 177.196( 33) 0 8 8 H 4 1.076521( 7) 1 115.915( 21) 5 176.710( 34) 0 9 9 H 5 3.874400( 8) 4 94.146( 22) 1 64.422( 35) 0 10 10 C 5 3.322185( 9) 4 79.505( 23) 1 66.201( 36) 0 11 11 C 10 1.315679( 10) 5 79.478( 24) 4 -52.643( 37) 0 12 12 H 10 1.073163( 11) 5 77.914( 25) 4 73.313( 38) 0 13 13 C 11 1.508114( 12) 10 124.237( 26) 5 66.236( 39) 0 14 14 H 11 1.076532( 13) 10 119.784( 27) 5 -110.399( 40) 0 15 15 H 13 1.085123( 14) 11 110.037( 28) 10 -213.864( 41) 0 16 16 H 13 1.084030( 15) 11 110.372( 29) 10 27.328( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084963 3 1 0 1.032049 0.000000 -0.331232 4 6 0 -0.717137 1.221383 -0.517210 5 6 0 -0.390525 1.859420 -1.621048 6 1 0 0.451382 1.562554 -2.216841 7 1 0 -0.954118 2.700182 -1.979335 8 1 0 -1.578140 1.535751 0.047364 9 1 0 -1.242597 -1.129265 -3.934640 10 6 0 -1.414591 -1.040068 -2.878495 11 6 0 -0.536497 -1.459010 -1.992802 12 1 0 -2.340040 -0.583484 -2.583954 13 6 0 -0.696745 -1.305832 -0.501070 14 1 0 0.389338 -1.897456 -2.323731 15 1 0 -0.255062 -2.155387 0.009482 16 1 0 -1.747282 -1.270272 -0.236066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084963 0.000000 3 H 1.083900 1.752351 0.000000 4 C 1.507835 2.138462 2.141498 0.000000 5 C 2.497548 3.306425 2.672972 1.316140 0.000000 6 H 2.749492 3.680656 2.516798 2.090593 1.073269 7 H 3.481248 4.194192 3.735249 2.093040 1.073727 8 H 2.202567 2.434270 3.052041 1.076521 2.073352 9 H 4.277929 5.292986 4.408379 4.180966 3.874400 10 C 3.371727 4.334952 3.681893 3.343093 3.322185 11 C 2.527410 3.448069 2.711063 3.065046 3.342377 12 H 3.534552 4.390580 4.097096 3.187913 3.270409 13 C 1.562600 2.169366 2.173193 2.527348 3.371489 14 H 3.025169 3.920602 2.825503 3.770273 3.900777 15 H 2.170447 2.422274 2.533463 3.448694 4.335395 16 H 2.173089 2.532135 3.057341 2.710828 3.681567 6 7 8 9 10 6 H 0.000000 7 H 1.823743 0.000000 8 H 3.040773 2.419258 0.000000 9 H 3.614732 4.309420 4.803254 0.000000 10 C 3.270058 3.874274 3.901569 1.073769 0.000000 11 C 3.186839 4.180127 3.770396 2.092377 1.315679 12 H 3.540097 3.615080 3.463449 1.823899 1.073163 13 C 3.534077 4.277809 3.025265 3.481168 2.497615 14 H 3.462216 4.802266 4.613022 2.418338 2.072929 15 H 4.390747 5.293451 3.921284 4.193358 3.305882 16 H 4.096645 4.408243 2.825369 3.735510 2.673220 11 12 13 14 15 11 C 0.000000 12 H 2.090161 0.000000 13 C 1.508114 2.749657 0.000000 14 H 1.076532 3.040352 2.202656 0.000000 15 H 2.138525 3.680207 1.085123 2.434269 0.000000 16 H 2.141902 2.517065 1.084030 3.052352 1.752268 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7938 H2-C1-C4=110.0607 H3-C1-C4=110.367 C1-C4-C5=124.2178 C4-C5-H6=121.7457 C4-C5-H7=121.9514 H6-C5-H7=116.3015 C1-C4-H8=115.9155 C5-C4-H8=119.7858 C4-C5-H9= 94.1457 H6-C5-H9= 68.1399 H7-C5-H9=106.8178 C4-C5-C10= 79.5051 H6-C5-C10= 77.8942 H7-C5-C10=113.2849 H9-C5-C10= 14.7474 C5-C10-C11= 79.4776 C5-C10-H12= 77.9137 C11-C10-H12=121.7528 C10-C11-C13=124.2366 C10-C11-H14=119.7838 C13-C11-H14=115.9007 C11-C13-H15=110.0366 C11-C13-H16=110.3719 H15-C13-H16=107.7655 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744582 1.165825 -0.237808 2 1 0 -1.208871 2.096295 0.071720 3 1 0 -0.770311 1.126992 -1.320707 4 6 0 -1.492842 -0.005246 0.347225 5 6 0 -1.640771 -1.165320 -0.256572 6 1 0 -1.258480 -1.340815 -1.243973 7 1 0 -2.143536 -1.990003 0.212485 8 1 0 -1.874237 0.130953 1.344665 9 1 0 2.144868 -1.988714 -0.212596 10 6 0 1.641514 -1.164513 0.256772 11 6 0 1.492500 -0.005198 -0.347209 12 1 0 1.259685 -1.340077 1.244226 13 6 0 0.743951 1.166172 0.237576 14 1 0 1.873710 0.130978 -1.344734 15 1 0 1.209158 2.096481 -0.071615 16 1 0 0.769404 1.127595 1.320620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8381334 2.9502158 2.0767684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8133568450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688558187 A.U. after 12 cycles Convg = 0.7865D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076614 -0.000331956 -0.000803194 2 1 0.000216615 0.000132122 -0.000018475 3 1 0.000060338 -0.000216268 -0.000239550 4 6 0.000343373 0.000726325 0.000228473 5 6 0.000335749 0.002521604 0.001930852 6 1 0.000165707 0.000320203 0.000099595 7 1 0.000027793 0.000186312 0.000307460 8 1 0.000055020 -0.000029968 0.000059509 9 1 -0.000004357 -0.000318242 0.000019314 10 6 -0.000325176 -0.002894478 -0.001360289 11 6 -0.000022622 -0.000949433 0.000232888 12 1 -0.000250946 -0.000270752 -0.000143920 13 6 -0.000307754 0.000765927 -0.000402358 14 1 -0.000004737 -0.000026404 0.000086828 15 1 -0.000172962 0.000078338 -0.000013984 16 1 -0.000039426 0.000306670 0.000016852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894478 RMS 0.000716484 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000018( 1) 3 H 1 0.000131( 2) 2 -0.000444( 16) 4 C 1 0.000068( 3) 3 0.000014( 17) 2 -0.000258( 30) 0 5 C 4 -0.000933( 4) 1 -0.002856( 18) 3 -0.001045( 31) 0 6 H 5 -0.000014( 5) 4 0.000286( 19) 1 -0.000597( 32) 0 7 H 5 0.000029( 6) 4 -0.000420( 20) 1 0.000506( 33) 0 8 H 4 -0.000022( 7) 1 -0.000139( 21) 5 0.000088( 34) 0 9 H 5 0.000235( 8) 4 -0.001384( 22) 1 -0.000757( 35) 0 10 C 5 0.003556( 9) 4 -0.000951( 23) 1 -0.001492( 36) 0 11 C 10 -0.000475( 10) 5 -0.002082( 24) 4 0.003978( 37) 0 12 H 10 0.000062( 11) 5 0.000790( 25) 4 0.000072( 38) 0 13 C 11 -0.000223( 12) 10 -0.003142( 26) 5 -0.002514( 39) 0 14 H 11 -0.000020( 13) 10 0.000173( 27) 5 -0.000045( 40) 0 15 H 13 -0.000138( 14) 11 0.000131( 28) 10 -0.000220( 41) 0 16 H 13 0.000052( 15) 11 0.000074( 29) 10 -0.000582( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003978035 RMS 0.001266244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 77 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37724 B2 0.00450 0.35440 B3 0.01530 0.01750 0.50113 B4 0.00611 0.00782 0.05735 0.73590 B5 -0.00162 -0.01710 0.00641 0.02243 0.38000 B6 0.00014 0.00271 -0.00112 0.00869 0.00851 B7 0.00083 0.00045 0.00769 0.00540 0.00189 B8 -0.00114 0.00076 -0.00076 -0.00031 0.00276 B9 0.00108 -0.00828 -0.03072 -0.00508 -0.03201 B10 0.00160 0.00393 -0.01122 0.01323 0.00636 B11 -0.00388 -0.02251 0.00535 0.02196 -0.02591 B12 -0.00857 0.00520 -0.03745 -0.02393 0.00099 B13 0.00064 0.00316 -0.00018 0.00009 0.00409 B14 0.00997 0.00423 -0.01323 -0.00131 0.00327 B15 -0.00388 -0.00970 0.00255 0.00346 -0.00825 A1 0.00721 0.02781 -0.02663 -0.03533 0.00432 A2 -0.00789 0.01311 0.01879 0.01019 0.00677 A3 0.02648 0.00349 0.08660 0.20483 0.02109 A4 0.00010 0.00019 -0.00227 0.01391 0.00164 A5 0.00163 -0.00227 0.01065 0.01068 -0.02323 A6 -0.00090 0.00436 0.04208 -0.04150 -0.00547 A7 0.00444 0.02485 -0.01545 -0.03603 0.02538 A8 0.02064 -0.06074 -0.04401 0.22523 -0.05843 A9 -0.00649 -0.04707 -0.13115 -0.00185 -0.08426 A10 0.00256 0.00570 0.00933 0.00386 0.00430 A11 0.00237 0.00123 -0.07093 0.02542 0.01567 A12 0.00124 -0.00190 -0.00037 0.00166 0.00031 A13 0.00269 0.00407 0.01583 -0.00564 0.00547 A14 -0.00337 0.00004 0.00727 0.01408 -0.00077 D1 0.00138 0.00169 0.00573 -0.06000 -0.00159 D2 -0.01123 0.01273 -0.00579 -0.06618 -0.00284 D3 -0.00061 0.00086 -0.01169 0.00249 0.01001 D4 0.00050 -0.00037 0.00406 -0.00164 -0.00438 D5 -0.00029 0.00103 -0.00298 0.01260 0.00457 D6 0.00372 0.00536 0.00505 0.03032 0.00067 D7 -0.00020 -0.01162 0.02150 -0.02678 -0.04986 D8 -0.00938 -0.00335 0.05357 -0.16877 -0.04018 D9 -0.00189 0.00124 -0.00271 0.00927 0.00197 D10 -0.00287 -0.02771 -0.04582 -0.11387 -0.05855 D11 0.00168 -0.00032 0.00260 -0.00354 -0.00044 D12 0.00768 0.00772 0.02671 0.01396 0.00578 D13 -0.00290 0.00000 0.00289 -0.03900 -0.00229 B6 B7 B8 B9 B10 B6 0.39393 B7 0.00148 0.38830 B8 0.00091 -0.00201 0.17162 B9 0.00200 0.00292 -0.10191 0.28696 B10 0.00679 0.00215 0.00252 -0.01173 0.74411 B11 0.00554 0.00141 0.00773 -0.02558 0.01572 B12 -0.00082 0.00032 0.00064 -0.02600 0.05738 B13 -0.00031 -0.00112 -0.00350 0.00711 0.00662 B14 0.00040 0.00024 -0.00142 0.00931 0.00121 B15 0.00221 0.00084 0.00397 -0.00492 0.00096 A1 -0.00139 0.00213 -0.00303 0.00106 -0.00544 A2 -0.00258 0.00724 -0.00114 -0.03264 0.01779 A3 -0.00106 -0.02839 -0.00064 -0.00569 0.08059 A4 -0.02154 0.00393 -0.00449 0.00127 -0.01605 A5 0.00082 -0.00294 -0.00415 0.00928 -0.02116 A6 -0.00025 0.00063 -0.00037 -0.00549 -0.00270 A7 -0.00023 0.01185 1.25467 -0.68710 0.03721 A8 0.00710 -0.00788 -1.20991 1.23863 -0.07669 A9 0.02218 0.00350 0.05986 0.58862 0.08087 A10 -0.00109 0.00044 -0.00025 0.02798 -0.00929 A11 -0.00257 -0.00234 0.00790 0.01549 0.27130 A12 -0.00015 0.00048 -0.00157 0.00589 0.03803 A13 -0.00155 0.00040 -0.00399 0.00130 -0.01584 A14 -0.00017 -0.00138 -0.00066 -0.03149 0.02259 D1 0.00013 0.00003 -0.00019 0.01861 0.01787 D2 0.00059 -0.00077 -0.00109 0.04535 -0.03383 D3 0.00920 0.00062 0.00380 -0.03110 0.00044 D4 -0.00798 -0.00070 -0.00117 0.02451 0.00378 D5 -0.00158 0.00532 -0.00053 -0.00370 0.00675 D6 -0.00840 -0.00738 -0.14250 0.11749 0.09958 D7 0.01717 0.01141 0.16061 0.22586 -0.26645 D8 0.01074 0.00973 0.00658 0.11759 -0.20721 D9 0.00010 -0.00100 -0.00383 -0.00331 0.04209 D10 0.01377 0.00780 0.03730 0.32359 -0.06089 D11 -0.00055 0.00053 0.00629 -0.00513 -0.00088 D12 -0.00248 -0.00039 -0.00388 0.01584 -0.05056 D13 0.00130 0.00177 0.00015 0.01932 -0.01524 B11 B12 B13 B14 B15 B11 0.36580 B12 -0.00071 0.51866 B13 0.00481 0.00687 0.38589 B14 0.00279 0.00470 0.00077 0.38489 B15 -0.01087 0.01411 0.00174 0.00479 0.36793 A1 0.00424 0.02670 -0.00100 -0.00533 0.00260 A2 0.00469 0.00036 -0.00074 -0.00589 -0.00144 A3 0.06206 -0.12022 -0.00520 0.00564 0.00629 A4 0.00098 0.00324 -0.00138 -0.00095 -0.00255 A5 -0.00273 0.00393 -0.00010 -0.00019 0.00040 A6 0.00134 -0.00001 -0.00045 -0.00082 0.00176 A7 0.03539 -0.01197 0.02107 0.00531 0.00326 A8 -0.07174 -0.14799 -0.01519 0.02301 -0.00481 A9 -0.06721 -0.06424 0.00351 0.05429 -0.01879 A10 -0.00832 0.00954 -0.00304 -0.00064 0.00037 A11 0.03664 0.00293 -0.02660 0.02901 -0.01519 A12 0.00308 -0.04198 0.00198 0.00100 -0.00435 A13 0.00307 0.04450 -0.00181 -0.00022 -0.00768 A14 0.00628 0.04021 0.00411 -0.01523 -0.00085 D1 -0.00300 0.03410 0.00174 0.00713 0.00455 D2 -0.00151 0.04528 -0.00078 0.00238 0.00600 D3 -0.00172 -0.00718 -0.00114 0.00008 -0.00069 D4 0.00143 0.00437 -0.00085 0.00036 -0.00166 D5 0.00645 -0.00403 -0.00108 0.00035 0.00053 D6 -0.05480 0.02188 -0.01401 0.00135 0.00781 D7 0.00935 -0.03589 0.01999 0.00905 -0.00390 D8 -0.09825 0.12513 0.00157 -0.00773 0.00946 D9 -0.00008 -0.00336 0.00307 0.00116 0.00049 D10 -0.06710 0.05871 0.01318 0.02169 0.00957 D11 -0.00268 -0.00713 -0.00537 -0.00076 -0.00014 D12 0.00048 -0.01626 0.00133 0.00337 0.01706 D13 -0.00284 0.02174 -0.00201 -0.01134 -0.00365 A1 A2 A3 A4 A5 A1 0.26282 A2 0.10684 0.30570 A3 -0.12053 0.07596 1.21957 A4 -0.00196 -0.00060 -0.02922 0.26912 A5 -0.00496 -0.00801 0.01906 0.09660 0.26827 A6 0.00466 0.02366 0.13837 -0.02077 0.00757 A7 -0.00134 0.01947 -0.01508 -0.00089 -0.00936 A8 -0.10311 -0.11298 0.66099 -0.00332 0.00905 A9 -0.06344 -0.11798 0.25313 -0.01575 -0.01234 A10 -0.00397 0.00056 0.03229 -0.00675 -0.00091 A11 -0.05969 0.09432 0.49114 -0.01074 -0.01521 A12 -0.00110 0.00149 0.01047 -0.00097 0.00048 A13 0.00115 -0.00823 -0.04349 0.00026 -0.00004 A14 -0.00577 0.01882 0.08409 -0.00072 -0.00293 D1 -0.02557 -0.06876 -0.13004 -0.00146 0.00688 D2 0.04979 -0.05753 -0.27598 -0.00086 0.00251 D3 0.00358 -0.00064 -0.02658 -0.01082 -0.04741 D4 -0.00501 -0.00364 -0.00612 0.04703 0.01666 D5 0.00227 -0.00605 -0.00880 -0.00478 0.00358 D6 -0.01031 0.00718 0.03135 0.00679 -0.00089 D7 0.00948 -0.16873 -0.21205 -0.03079 0.02696 D8 0.08431 -0.17849 -0.87121 0.01054 0.01962 D9 -0.00104 -0.00057 0.01030 -0.00208 -0.00106 D10 0.01124 -0.15439 -0.41107 -0.00950 0.00557 D11 0.00212 -0.00271 -0.01257 0.00138 0.00072 D12 -0.00801 -0.00311 0.01490 -0.00010 0.00087 D13 0.01840 -0.02099 -0.17529 0.00121 0.00216 A6 A7 A8 A9 A10 A6 0.29800 A7 -0.00659 13.19475 A8 -0.00342 -13.11684 16.41226 A9 -0.02029 0.07533 2.72304 3.50593 A10 -0.00098 -0.05399 0.06787 0.05502 0.19897 A11 -0.00584 0.13528 0.23643 0.64080 0.02921 A12 0.00058 -0.00758 0.02053 0.00553 -0.00609 A13 0.00137 -0.00789 -0.03371 -0.08974 -0.00242 A14 -0.00077 0.01106 -0.10128 -0.07940 0.00197 D1 -0.00091 -0.01577 -0.08812 0.10084 -0.00112 D2 0.00098 -0.00746 -0.09051 0.06183 -0.00689 D3 -0.00868 -0.01263 0.05698 -0.00181 -0.00939 D4 -0.00468 0.01597 -0.03852 0.04546 -0.00599 D5 -0.02672 -0.00004 0.00071 -0.00795 0.00182 D6 0.00111 -1.01253 1.11112 -0.07330 0.11430 D7 -0.00680 1.02818 0.39122 1.52936 -0.11084 D8 0.00544 0.18996 -0.22620 0.03873 0.01206 D9 0.00060 -0.12087 0.17263 0.00626 -0.00163 D10 -0.00839 0.04058 1.40294 1.66661 -0.02412 D11 0.00000 -0.04086 0.03615 -0.00715 -0.02751 D12 0.00273 -0.04578 0.11207 -0.12229 -0.00271 D13 -0.00086 0.02847 -0.04838 0.02657 0.00174 A11 A12 A13 A14 D1 A11 1.14744 A12 0.14965 0.29844 A13 -0.04620 0.00526 0.26551 A14 0.05978 -0.02182 0.08367 0.27836 D1 0.00079 0.00113 -0.00919 -0.00202 0.20720 D2 -0.18054 -0.00374 0.00903 -0.02397 0.11579 D3 -0.01559 -0.00103 0.00189 0.00039 0.00511 D4 0.00323 -0.00003 -0.00232 -0.00265 0.00370 D5 0.01356 0.00049 -0.00106 0.00287 0.01242 D6 0.11205 -0.01533 0.01187 0.00922 -0.00435 D7 -0.42921 0.01528 0.00096 -0.13750 0.02317 D8 -0.79189 -0.03681 0.07405 -0.15458 0.09439 D9 0.00701 0.01764 0.00016 0.00121 -0.00075 D10 -0.18160 -0.02866 0.00737 -0.14433 0.09034 D11 0.01688 0.02682 -0.00282 0.00142 0.00034 D12 -0.12151 0.00623 -0.01397 -0.06032 -0.02950 D13 -0.11697 0.00538 0.05683 0.00324 0.02001 D2 D3 D4 D5 D6 D2 0.26269 D3 0.00168 0.15293 D4 -0.00104 -0.03195 0.13728 D5 0.02936 -0.02113 -0.01604 0.09968 D6 -0.00815 0.00134 -0.00921 0.00826 2.79705 D7 0.25778 -0.08313 -0.03601 -0.02593 -2.76832 D8 0.37613 0.01643 0.01028 -0.02918 0.47521 D9 -0.00105 -0.00087 -0.00394 -0.00132 0.38928 D10 0.19314 0.01278 0.02340 -0.02173 0.04809 D11 0.00548 0.00060 -0.00002 -0.00203 0.01234 D12 -0.00600 0.00011 -0.00224 0.00147 -0.01386 D13 0.04962 0.00279 0.00062 -0.00676 0.00546 D7 D8 D9 D10 D11 D7 4.34854 D8 0.43777 1.79161 D9 -0.36602 -0.13116 0.27512 D10 1.18043 0.96164 0.02607 1.65747 D11 -0.00033 0.02069 0.00396 -0.04780 0.09924 D12 0.07745 0.07063 -0.00686 0.01621 -0.01435 D13 0.10202 0.27283 0.00509 0.24572 -0.01557 D12 D13 D12 0.18912 D13 -0.07527 0.21709 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 139.95309 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 75 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05028 0.00003 0.00013 -0.00009 0.00004 2.05032 B2 2.04828 -0.00013 0.00040 -0.00081 -0.00041 2.04786 B3 2.84940 0.00003 -0.00008 0.00015 0.00007 2.84947 B4 2.48714 -0.00004 -0.00020 0.00008 -0.00012 2.48702 B5 2.02818 -0.00016 0.00040 -0.00089 -0.00049 2.02769 B6 2.02905 0.00000 -0.00014 0.00016 0.00002 2.02907 B7 2.03433 0.00000 -0.00004 0.00005 0.00001 2.03434 B8 7.32155 0.00002 -0.00016 0.00058 0.00041 7.32197 B9 6.27802 0.00006 -0.00007 0.00014 0.00007 6.27809 B10 2.48627 0.00013 0.00024 0.00010 0.00034 2.48662 B11 2.02798 -0.00017 0.00061 -0.00115 -0.00054 2.02745 B12 2.84992 -0.00004 -0.00001 -0.00008 -0.00009 2.84984 B13 2.03435 0.00002 -0.00008 0.00017 0.00009 2.03444 B14 2.05059 -0.00001 -0.00010 0.00009 -0.00001 2.05057 B15 2.04852 -0.00011 0.00011 -0.00042 -0.00031 2.04821 A1 1.88136 -0.00004 -0.00033 0.00029 -0.00003 1.88133 A2 1.92627 0.00006 0.00022 -0.00015 0.00007 1.92634 A3 2.16801 0.00011 0.00026 0.00006 0.00032 2.16833 A4 2.12486 0.00003 0.00003 0.00012 0.00015 2.12501 A5 2.12845 -0.00002 -0.00001 -0.00013 -0.00013 2.12832 A6 2.02311 -0.00002 -0.00013 -0.00002 -0.00015 2.02296 A7 1.64315 -0.00002 0.00006 -0.00006 0.00000 1.64315 A8 1.38763 -0.00003 0.00008 -0.00004 0.00004 1.38767 A9 1.38715 -0.00008 0.00004 -0.00004 0.00000 1.38715 A10 1.35985 0.00006 0.00013 0.00005 0.00018 1.36003 A11 2.16834 0.00007 0.00012 0.00010 0.00022 2.16856 A12 2.09062 -0.00001 -0.00008 -0.00009 -0.00016 2.09046 A13 1.92050 0.00000 -0.00014 0.00020 0.00006 1.92056 A14 1.92635 0.00007 0.00020 -0.00008 0.00013 1.92648 D1 2.09835 -0.00006 -0.00030 0.00012 -0.00017 2.09818 D2 0.47806 -0.00012 0.00003 -0.00018 -0.00015 0.47791 D3 -0.04128 -0.00006 -0.00036 -0.00003 -0.00039 -0.04167 D4 3.09265 -0.00003 -0.00019 -0.00007 -0.00025 3.09240 D5 3.08418 0.00004 0.00010 0.00018 0.00028 3.08446 D6 1.12438 -0.00002 -0.00022 -0.00004 -0.00025 1.12413 D7 1.15543 -0.00015 -0.00022 -0.00005 -0.00027 1.15517 D8 -0.91879 -0.00004 0.00017 0.00005 0.00022 -0.91857 D9 1.27956 0.00001 0.00012 0.00001 0.00013 1.27968 D10 1.15604 -0.00021 -0.00031 -0.00017 -0.00048 1.15557 D11 -1.92682 -0.00001 -0.00019 -0.00001 -0.00020 -1.92702 D12 -3.73264 0.00000 0.00013 0.00019 0.00033 -3.73231 D13 0.47696 -0.00008 0.00005 0.00000 0.00005 0.47701 Item Value Threshold Pt 77 Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in energy=-6.176848D-07 Optimization completed. -- Optimized point # 77 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.085 -DE/DX = 0.0 ! ! B2 1.0837 -DE/DX = 0.0001 ! ! B3 1.5079 -DE/DX = 0.0001 ! ! B4 1.3161 -DE/DX = -0.0009 ! ! B5 1.073 -DE/DX = 0.0 ! ! B6 1.0737 -DE/DX = 0.0 ! ! B7 1.0765 -DE/DX = 0.0 ! ! B8 3.8746 -DE/DX = 0.0002 ! ! B9 3.3222 -DE/DX = 0.0036 ! ! B10 1.3159 -DE/DX = -0.0005 ! ! B11 1.0729 -DE/DX = 0.0001 ! ! B12 1.5081 -DE/DX = -0.0002 ! ! B13 1.0766 -DE/DX = 0.0 ! ! B14 1.0851 -DE/DX = -0.0001 ! ! B15 1.0839 -DE/DX = 0.0001 ! ! A1 107.792 -DE/DX = -0.0004 ! ! A2 110.371 -DE/DX = 0.0 ! ! A3 124.2362 -DE/DX = -0.0029 ! ! A4 121.7541 -DE/DX = 0.0003 ! ! A5 121.9438 -DE/DX = -0.0004 ! ! A6 115.9068 -DE/DX = -0.0001 ! ! A7 94.1457 -DE/DX = -0.0014 ! ! A8 79.5075 -DE/DX = -0.001 ! ! A9 79.4776 -DE/DX = -0.0021 ! ! A10 77.9241 -DE/DX = 0.0008 ! ! A11 124.2492 -DE/DX = -0.0031 ! ! A12 119.7746 -DE/DX = 0.0002 ! ! A13 110.0401 -DE/DX = 0.0001 ! ! A14 110.3792 -DE/DX = 0.0001 ! ! D1 120.2166 -DE/DX = -0.0003 ! ! D2 27.3824 -DE/DX = -0.001 ! ! D3 -2.3875 -DE/DX = -0.0006 ! ! D4 177.1813 -DE/DX = 0.0005 ! ! D5 176.7266 -DE/DX = 0.0001 ! ! D6 64.4077 -DE/DX = -0.0008 ! ! D7 66.1861 -DE/DX = -0.0015 ! ! D8 -52.6302 -DE/DX = 0.004 ! ! D9 73.3205 -DE/DX = 0.0001 ! ! D10 66.2091 -DE/DX = -0.0025 ! ! D11 -110.4102 -DE/DX = 0.0 ! ! D12 -213.8456 -DE/DX = -0.0002 ! ! D13 27.3307 -DE/DX = -0.0006 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.14325 NET REACTION COORDINATE UP TO THIS POINT = 7.68515 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086534( 1) 3 3 H 1 1.087091( 2) 2 107.659( 16) 4 4 C 1 1.508706( 3) 3 110.504( 17) 2 120.005( 30) 0 5 5 C 4 1.314539( 4) 1 124.368( 18) 3 26.873( 31) 0 6 6 H 5 1.076269( 5) 4 121.764( 19) 1 -2.514( 32) 0 7 7 H 5 1.071616( 6) 4 121.896( 20) 1 177.123( 33) 0 8 8 H 4 1.075713( 7) 1 115.777( 21) 5 176.816( 34) 0 9 9 H 5 3.890499( 8) 4 93.792( 22) 1 64.307( 35) 0 10 10 C 5 3.338468( 9) 4 79.292( 23) 1 66.111( 36) 0 11 11 C 10 1.317760( 10) 5 79.222( 24) 4 -52.485( 37) 0 12 12 H 10 1.077999( 11) 5 78.112( 25) 4 73.444( 38) 0 13 13 C 11 1.506910( 12) 10 124.340( 26) 5 66.096( 39) 0 14 14 H 11 1.075230( 13) 10 119.681( 27) 5 -110.510( 40) 0 15 15 H 13 1.083189( 14) 11 109.974( 28) 10 -214.212( 41) 0 16 16 H 13 1.084746( 15) 11 110.535( 29) 10 26.831( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086534 3 1 0 1.035865 0.000000 -0.329775 4 6 0 -0.717931 1.223743 -0.513051 5 6 0 -0.387485 1.873982 -1.606673 6 1 0 0.463771 1.588569 -2.200185 7 1 0 -0.953233 2.712956 -1.959393 8 1 0 -1.582865 1.528726 0.049119 9 1 0 -1.210134 -1.123341 -3.946605 10 6 0 -1.389971 -1.038003 -2.895365 11 6 0 -0.515036 -1.452355 -2.001334 12 1 0 -2.326364 -0.589104 -2.605988 13 6 0 -0.686054 -1.302677 -0.511661 14 1 0 0.414963 -1.883147 -2.326357 15 1 0 -0.248003 -2.152026 -0.001743 16 1 0 -1.738436 -1.265413 -0.251321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086534 0.000000 3 H 1.087091 1.754693 0.000000 4 C 1.508706 2.138141 2.146378 0.000000 5 C 2.498670 3.303834 2.677350 1.314539 0.000000 6 H 2.753080 3.679832 2.519778 2.091875 1.076269 7 H 3.479656 4.188849 3.737954 2.089265 1.071616 8 H 2.201108 2.432837 3.055865 1.075713 2.071178 9 H 4.278085 5.297057 4.403165 4.188122 3.890499 10 C 3.375294 4.343385 3.680270 3.352993 3.338468 11 C 2.525854 3.451019 2.703468 3.068820 3.352096 12 H 3.542624 4.403832 4.102776 3.202165 3.290087 13 C 1.558664 2.172986 2.166808 2.526622 3.373330 14 H 3.021651 3.919983 2.813912 3.771511 3.908693 15 H 2.166270 2.424267 2.527279 3.446460 4.336357 16 H 2.164854 2.532446 3.050274 2.702930 3.676662 6 7 8 9 10 6 H 0.000000 7 H 1.824864 0.000000 8 H 3.041655 2.415151 0.000000 9 H 3.634060 4.328070 4.810218 0.000000 10 C 3.289152 3.890563 3.910920 1.069920 0.000000 11 C 3.200754 4.188508 3.772461 2.091767 1.317760 12 H 3.562554 3.634168 3.476721 1.824454 1.077999 13 C 3.540129 4.276988 3.022513 3.479319 2.499519 14 H 3.474350 4.809448 4.612491 2.417322 2.072637 15 H 4.396797 5.291294 3.915658 4.188773 3.304268 16 H 4.097926 4.400168 2.814547 3.735561 2.676587 11 12 13 14 15 11 C 0.000000 12 H 2.095643 0.000000 13 C 1.506910 2.754271 0.000000 14 H 1.075230 3.044276 2.200524 0.000000 15 H 2.135231 3.680272 1.083189 2.432212 0.000000 16 H 2.143409 2.519427 1.084746 3.053604 1.752073 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6592 H2-C1-C4=109.8805 H3-C1-C4=110.5042 C1-C4-C5=124.3684 C4-C5-H6=121.7643 C4-C5-H7=121.8964 H6-C5-H7=116.3384 C1-C4-H8=115.7769 C5-C4-H8=119.7789 C4-C5-H9= 93.7915 H6-C5-H9= 68.3625 H7-C5-H9=107.0717 C4-C5-C10= 79.292 H6-C5-C10= 78.0724 H7-C5-C10=113.4098 H9-C5-C10= 14.6104 C5-C10-C11= 79.2224 C5-C10-H12= 78.1116 C11-C10-H12=121.7056 C10-C11-C13=124.34 C10-C11-H14=119.6811 C13-C11-H14=115.8987 C11-C13-H15=109.9738 C11-C13-H16=110.5345 H15-C13-H16=107.8362 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743128 1.164197 0.236569 2 1 0 1.214860 2.094591 -0.067393 3 1 0 0.760919 1.124935 1.322806 4 6 0 1.494684 -0.006646 -0.346940 5 6 0 1.648201 -1.164713 0.255826 6 1 0 1.269544 -1.341829 1.247594 7 1 0 2.151597 -1.985524 -0.214517 8 1 0 1.874972 0.131416 -1.343674 9 1 0 -2.155161 -1.982458 0.214453 10 6 0 -1.650976 -1.163758 -0.254862 11 6 0 -1.494529 -0.002218 0.347500 12 1 0 -1.272526 -1.342271 -1.248336 13 6 0 -0.741530 1.164379 -0.238009 14 1 0 -1.873380 0.135940 1.344247 15 1 0 -1.205726 2.094599 0.066145 16 1 0 -0.758968 1.123164 -1.321832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8470697 2.9355109 2.0711716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7264077444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688636983 A.U. after 13 cycles Convg = 0.5218D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003972602 0.001242033 -0.000953236 2 1 -0.000115715 -0.000618993 -0.001131051 3 1 -0.001765409 0.000796571 0.000568278 4 6 0.000631394 -0.000991452 0.001660606 5 6 0.003331752 0.001646910 -0.000328686 6 1 -0.001685414 0.000795246 0.001204965 7 1 -0.000631287 0.001501893 -0.000328861 8 1 -0.000576471 0.000080628 0.000300771 9 1 0.000560272 -0.000638523 -0.002731406 10 6 -0.002245598 -0.002107565 0.004339700 11 6 -0.002582360 0.000770961 -0.002052034 12 1 0.002919638 -0.001572400 -0.000966339 13 6 -0.003093077 0.001101131 0.000441817 14 1 0.000897616 -0.000381550 -0.000161325 15 1 0.000261667 -0.000994230 0.000751399 16 1 0.000120388 -0.000630658 -0.000614597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339700 RMS 0.001610042 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001131( 1) 3 H 1 -0.001855( 2) 2 0.000238( 16) 4 C 1 -0.000672( 3) 3 -0.001626( 17) 2 0.001211( 30) 0 5 C 4 -0.000421( 4) 1 -0.009147( 18) 3 0.001574( 31) 0 6 H 5 -0.002208( 5) 4 0.000311( 19) 1 -0.000271( 32) 0 7 H 5 0.001617( 6) 4 0.000008( 20) 1 0.000658( 33) 0 8 H 4 0.000644( 7) 1 -0.000096( 21) 5 -0.000208( 34) 0 9 H 5 0.002016( 8) 4 0.014471( 22) 1 -0.003612( 35) 0 10 C 5 0.003773( 9) 4 -0.015152( 23) 1 0.007477( 36) 0 11 C 10 -0.003985( 10) 5 0.002726( 24) 4 0.011970( 37) 0 12 H 10 -0.003450( 11) 5 0.000327( 25) 4 -0.000031( 38) 0 13 C 11 0.000828( 12) 10 -0.007280( 26) 5 0.005130( 39) 0 14 H 11 0.000978( 13) 10 0.000286( 27) 5 0.000057( 40) 0 15 H 13 0.001239( 14) 11 0.000416( 28) 10 -0.000407( 41) 0 16 H 13 -0.000286( 15) 11 -0.001277( 29) 10 0.001086( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015151544 RMS 0.004615896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 78 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37724 B2 0.00450 0.35440 B3 0.01530 0.01750 0.50113 B4 0.00611 0.00782 0.05735 0.73590 B5 -0.00162 -0.01710 0.00641 0.02243 0.38000 B6 0.00014 0.00271 -0.00112 0.00869 0.00851 B7 0.00083 0.00045 0.00769 0.00540 0.00189 B8 -0.00114 0.00076 -0.00076 -0.00031 0.00276 B9 0.00108 -0.00828 -0.03072 -0.00508 -0.03201 B10 0.00160 0.00393 -0.01122 0.01323 0.00636 B11 -0.00388 -0.02251 0.00535 0.02196 -0.02591 B12 -0.00857 0.00520 -0.03745 -0.02393 0.00099 B13 0.00064 0.00316 -0.00018 0.00009 0.00409 B14 0.00997 0.00423 -0.01323 -0.00131 0.00327 B15 -0.00388 -0.00970 0.00255 0.00346 -0.00825 A1 0.00721 0.02781 -0.02663 -0.03533 0.00432 A2 -0.00789 0.01311 0.01879 0.01019 0.00677 A3 0.02648 0.00349 0.08660 0.20483 0.02109 A4 0.00010 0.00019 -0.00227 0.01391 0.00164 A5 0.00163 -0.00227 0.01065 0.01068 -0.02323 A6 -0.00090 0.00436 0.04208 -0.04150 -0.00547 A7 0.00444 0.02485 -0.01545 -0.03603 0.02538 A8 0.02064 -0.06074 -0.04401 0.22523 -0.05843 A9 -0.00649 -0.04707 -0.13115 -0.00185 -0.08426 A10 0.00256 0.00570 0.00933 0.00386 0.00430 A11 0.00237 0.00123 -0.07093 0.02542 0.01567 A12 0.00124 -0.00190 -0.00037 0.00166 0.00031 A13 0.00269 0.00407 0.01583 -0.00564 0.00547 A14 -0.00337 0.00004 0.00727 0.01408 -0.00077 D1 0.00138 0.00169 0.00573 -0.06000 -0.00159 D2 -0.01123 0.01273 -0.00579 -0.06618 -0.00284 D3 -0.00061 0.00086 -0.01169 0.00249 0.01001 D4 0.00050 -0.00037 0.00406 -0.00164 -0.00438 D5 -0.00029 0.00103 -0.00298 0.01260 0.00457 D6 0.00372 0.00536 0.00505 0.03032 0.00067 D7 -0.00020 -0.01162 0.02150 -0.02678 -0.04986 D8 -0.00938 -0.00335 0.05357 -0.16877 -0.04018 D9 -0.00189 0.00124 -0.00271 0.00927 0.00197 D10 -0.00287 -0.02771 -0.04582 -0.11387 -0.05855 D11 0.00168 -0.00032 0.00260 -0.00354 -0.00044 D12 0.00768 0.00772 0.02671 0.01396 0.00578 D13 -0.00290 0.00000 0.00289 -0.03900 -0.00229 B6 B7 B8 B9 B10 B6 0.39393 B7 0.00148 0.38830 B8 0.00091 -0.00201 0.17162 B9 0.00200 0.00292 -0.10191 0.28696 B10 0.00679 0.00215 0.00252 -0.01173 0.74411 B11 0.00554 0.00141 0.00773 -0.02558 0.01572 B12 -0.00082 0.00032 0.00064 -0.02600 0.05738 B13 -0.00031 -0.00112 -0.00350 0.00711 0.00662 B14 0.00040 0.00024 -0.00142 0.00931 0.00121 B15 0.00221 0.00084 0.00397 -0.00492 0.00096 A1 -0.00139 0.00213 -0.00303 0.00106 -0.00544 A2 -0.00258 0.00724 -0.00114 -0.03264 0.01779 A3 -0.00106 -0.02839 -0.00064 -0.00569 0.08059 A4 -0.02154 0.00393 -0.00449 0.00127 -0.01605 A5 0.00082 -0.00294 -0.00415 0.00928 -0.02116 A6 -0.00025 0.00063 -0.00037 -0.00549 -0.00270 A7 -0.00023 0.01185 1.25467 -0.68710 0.03721 A8 0.00710 -0.00788 -1.20991 1.23863 -0.07669 A9 0.02218 0.00350 0.05986 0.58862 0.08087 A10 -0.00109 0.00044 -0.00025 0.02798 -0.00929 A11 -0.00257 -0.00234 0.00790 0.01549 0.27130 A12 -0.00015 0.00048 -0.00157 0.00589 0.03803 A13 -0.00155 0.00040 -0.00399 0.00130 -0.01584 A14 -0.00017 -0.00138 -0.00066 -0.03149 0.02259 D1 0.00013 0.00003 -0.00019 0.01861 0.01787 D2 0.00059 -0.00077 -0.00109 0.04535 -0.03383 D3 0.00920 0.00062 0.00380 -0.03110 0.00044 D4 -0.00798 -0.00070 -0.00117 0.02451 0.00378 D5 -0.00158 0.00532 -0.00053 -0.00370 0.00675 D6 -0.00840 -0.00738 -0.14250 0.11749 0.09958 D7 0.01717 0.01141 0.16061 0.22586 -0.26645 D8 0.01074 0.00973 0.00658 0.11759 -0.20721 D9 0.00010 -0.00100 -0.00383 -0.00331 0.04209 D10 0.01377 0.00780 0.03730 0.32359 -0.06089 D11 -0.00055 0.00053 0.00629 -0.00513 -0.00088 D12 -0.00248 -0.00039 -0.00388 0.01584 -0.05056 D13 0.00130 0.00177 0.00015 0.01932 -0.01524 B11 B12 B13 B14 B15 B11 0.36580 B12 -0.00071 0.51866 B13 0.00481 0.00687 0.38589 B14 0.00279 0.00470 0.00077 0.38489 B15 -0.01087 0.01411 0.00174 0.00479 0.36793 A1 0.00424 0.02670 -0.00100 -0.00533 0.00260 A2 0.00469 0.00036 -0.00074 -0.00589 -0.00144 A3 0.06206 -0.12022 -0.00520 0.00564 0.00629 A4 0.00098 0.00324 -0.00138 -0.00095 -0.00255 A5 -0.00273 0.00393 -0.00010 -0.00019 0.00040 A6 0.00134 -0.00001 -0.00045 -0.00082 0.00176 A7 0.03539 -0.01197 0.02107 0.00531 0.00326 A8 -0.07174 -0.14799 -0.01519 0.02301 -0.00481 A9 -0.06721 -0.06424 0.00351 0.05429 -0.01879 A10 -0.00832 0.00954 -0.00304 -0.00064 0.00037 A11 0.03664 0.00293 -0.02660 0.02901 -0.01519 A12 0.00308 -0.04198 0.00198 0.00100 -0.00435 A13 0.00307 0.04450 -0.00181 -0.00022 -0.00768 A14 0.00628 0.04021 0.00411 -0.01523 -0.00085 D1 -0.00300 0.03410 0.00174 0.00713 0.00455 D2 -0.00151 0.04528 -0.00078 0.00238 0.00600 D3 -0.00172 -0.00718 -0.00114 0.00008 -0.00069 D4 0.00143 0.00437 -0.00085 0.00036 -0.00166 D5 0.00645 -0.00403 -0.00108 0.00035 0.00053 D6 -0.05480 0.02188 -0.01401 0.00135 0.00781 D7 0.00935 -0.03589 0.01999 0.00905 -0.00390 D8 -0.09825 0.12513 0.00157 -0.00773 0.00946 D9 -0.00008 -0.00336 0.00307 0.00116 0.00049 D10 -0.06710 0.05871 0.01318 0.02169 0.00957 D11 -0.00268 -0.00713 -0.00537 -0.00076 -0.00014 D12 0.00048 -0.01626 0.00133 0.00337 0.01706 D13 -0.00284 0.02174 -0.00201 -0.01134 -0.00365 A1 A2 A3 A4 A5 A1 0.26282 A2 0.10684 0.30570 A3 -0.12053 0.07596 1.21957 A4 -0.00196 -0.00060 -0.02922 0.26912 A5 -0.00496 -0.00801 0.01906 0.09660 0.26827 A6 0.00466 0.02366 0.13837 -0.02077 0.00757 A7 -0.00134 0.01947 -0.01508 -0.00089 -0.00936 A8 -0.10311 -0.11298 0.66099 -0.00332 0.00905 A9 -0.06344 -0.11798 0.25313 -0.01575 -0.01234 A10 -0.00397 0.00056 0.03229 -0.00675 -0.00091 A11 -0.05969 0.09432 0.49114 -0.01074 -0.01521 A12 -0.00110 0.00149 0.01047 -0.00097 0.00048 A13 0.00115 -0.00823 -0.04349 0.00026 -0.00004 A14 -0.00577 0.01882 0.08409 -0.00072 -0.00293 D1 -0.02557 -0.06876 -0.13004 -0.00146 0.00688 D2 0.04979 -0.05753 -0.27598 -0.00086 0.00251 D3 0.00358 -0.00064 -0.02658 -0.01082 -0.04741 D4 -0.00501 -0.00364 -0.00612 0.04703 0.01666 D5 0.00227 -0.00605 -0.00880 -0.00478 0.00358 D6 -0.01031 0.00718 0.03135 0.00679 -0.00089 D7 0.00948 -0.16873 -0.21205 -0.03079 0.02696 D8 0.08431 -0.17849 -0.87121 0.01054 0.01962 D9 -0.00104 -0.00057 0.01030 -0.00208 -0.00106 D10 0.01124 -0.15439 -0.41107 -0.00950 0.00557 D11 0.00212 -0.00271 -0.01257 0.00138 0.00072 D12 -0.00801 -0.00311 0.01490 -0.00010 0.00087 D13 0.01840 -0.02099 -0.17529 0.00121 0.00216 A6 A7 A8 A9 A10 A6 0.29800 A7 -0.00659 13.19475 A8 -0.00342 -13.11684 16.41226 A9 -0.02029 0.07533 2.72304 3.50593 A10 -0.00098 -0.05399 0.06787 0.05502 0.19897 A11 -0.00584 0.13528 0.23643 0.64080 0.02921 A12 0.00058 -0.00758 0.02053 0.00553 -0.00609 A13 0.00137 -0.00789 -0.03371 -0.08974 -0.00242 A14 -0.00077 0.01106 -0.10128 -0.07940 0.00197 D1 -0.00091 -0.01577 -0.08812 0.10084 -0.00112 D2 0.00098 -0.00746 -0.09051 0.06183 -0.00689 D3 -0.00868 -0.01263 0.05698 -0.00181 -0.00939 D4 -0.00468 0.01597 -0.03852 0.04546 -0.00599 D5 -0.02672 -0.00004 0.00071 -0.00795 0.00182 D6 0.00111 -1.01253 1.11112 -0.07330 0.11430 D7 -0.00680 1.02818 0.39122 1.52936 -0.11084 D8 0.00544 0.18996 -0.22620 0.03873 0.01206 D9 0.00060 -0.12087 0.17263 0.00626 -0.00163 D10 -0.00839 0.04058 1.40294 1.66661 -0.02412 D11 0.00000 -0.04086 0.03615 -0.00715 -0.02751 D12 0.00273 -0.04578 0.11207 -0.12229 -0.00271 D13 -0.00086 0.02847 -0.04838 0.02657 0.00174 A11 A12 A13 A14 D1 A11 1.14744 A12 0.14965 0.29844 A13 -0.04620 0.00526 0.26551 A14 0.05978 -0.02182 0.08367 0.27836 D1 0.00079 0.00113 -0.00919 -0.00202 0.20720 D2 -0.18054 -0.00374 0.00903 -0.02397 0.11579 D3 -0.01559 -0.00103 0.00189 0.00039 0.00511 D4 0.00323 -0.00003 -0.00232 -0.00265 0.00370 D5 0.01356 0.00049 -0.00106 0.00287 0.01242 D6 0.11205 -0.01533 0.01187 0.00922 -0.00435 D7 -0.42921 0.01528 0.00096 -0.13750 0.02317 D8 -0.79189 -0.03681 0.07405 -0.15458 0.09439 D9 0.00701 0.01764 0.00016 0.00121 -0.00075 D10 -0.18160 -0.02866 0.00737 -0.14433 0.09034 D11 0.01688 0.02682 -0.00282 0.00142 0.00034 D12 -0.12151 0.00623 -0.01397 -0.06032 -0.02950 D13 -0.11697 0.00538 0.05683 0.00324 0.02001 D2 D3 D4 D5 D6 D2 0.26269 D3 0.00168 0.15293 D4 -0.00104 -0.03195 0.13728 D5 0.02936 -0.02113 -0.01604 0.09968 D6 -0.00815 0.00134 -0.00921 0.00826 2.79705 D7 0.25778 -0.08313 -0.03601 -0.02593 -2.76832 D8 0.37613 0.01643 0.01028 -0.02918 0.47521 D9 -0.00105 -0.00087 -0.00394 -0.00132 0.38928 D10 0.19314 0.01278 0.02340 -0.02173 0.04809 D11 0.00548 0.00060 -0.00002 -0.00203 0.01234 D12 -0.00600 0.00011 -0.00224 0.00147 -0.01386 D13 0.04962 0.00279 0.00062 -0.00676 0.00546 D7 D8 D9 D10 D11 D7 4.34854 D8 0.43777 1.79161 D9 -0.36602 -0.13116 0.27512 D10 1.18043 0.96164 0.02607 1.65747 D11 -0.00033 0.02069 0.00396 -0.04780 0.09924 D12 0.07745 0.07063 -0.00686 0.01621 -0.01435 D13 0.10202 0.27283 0.00509 0.24572 -0.01557 D12 D13 D12 0.18912 D13 -0.07527 0.21709 ANGLE THETA= 87.90176 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 73 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05325 -0.00103 0.00000 -0.00277 -0.00277 2.05048 B2 2.05431 -0.00210 0.00000 -0.00645 -0.00645 2.04785 B3 2.85104 -0.00030 0.00000 -0.00060 -0.00060 2.85044 B4 2.48412 0.00059 0.00000 0.00250 0.00250 2.48662 B5 2.03385 -0.00228 0.00000 -0.00639 -0.00639 2.02746 B6 2.02506 0.00158 0.00000 0.00395 0.00395 2.02901 B7 2.03280 0.00063 0.00000 0.00152 0.00152 2.03432 B8 7.35198 0.00213 0.00000 0.00420 0.00420 7.35617 B9 6.30879 0.00101 0.00000 0.00006 0.00006 6.30885 B10 2.49021 -0.00132 0.00000 -0.00313 -0.00313 2.48707 B11 2.03712 -0.00350 0.00000 -0.00969 -0.00969 2.02743 B12 2.84765 0.00033 0.00000 0.00150 0.00150 2.84914 B13 2.03189 0.00107 0.00000 0.00266 0.00266 2.03455 B14 2.04693 0.00133 0.00000 0.00344 0.00344 2.05037 B15 2.04987 -0.00050 0.00000 -0.00177 -0.00177 2.04810 A1 1.87901 0.00026 0.00000 0.00260 0.00260 1.88161 A2 1.92866 -0.00043 0.00000 -0.00211 -0.00211 1.92656 A3 2.17064 -0.00067 0.00000 -0.00111 -0.00111 2.16953 A4 2.12519 0.00007 0.00000 0.00010 0.00010 2.12529 A5 2.12749 -0.00005 0.00000 0.00011 0.00011 2.12760 A6 2.02069 0.00021 0.00000 0.00138 0.00138 2.02207 A7 1.63697 0.00170 0.00000 0.00017 0.00017 1.63714 A8 1.38391 -0.00104 0.00000 -0.00064 -0.00064 1.38327 A9 1.38269 0.00020 0.00000 0.00003 0.00003 1.38272 A10 1.36331 0.00014 0.00000 -0.00050 -0.00050 1.36280 A11 2.17014 -0.00069 0.00000 -0.00036 -0.00036 2.16978 A12 2.08883 0.00033 0.00000 0.00112 0.00112 2.08995 A13 1.91941 0.00010 0.00000 0.00083 0.00083 1.92024 A14 1.92919 -0.00054 0.00000 -0.00236 -0.00236 1.92683 D1 2.09448 0.00042 0.00000 0.00237 0.00237 2.09685 D2 0.46902 0.00048 0.00000 0.00175 0.00175 0.47077 D3 -0.04388 0.00009 0.00000 0.00206 0.00206 -0.04182 D4 3.09138 0.00035 0.00000 0.00136 0.00136 3.09275 D5 3.08602 0.00000 0.00000 -0.00017 -0.00017 3.08585 D6 1.12236 -0.00020 0.00000 0.00073 0.00073 1.12309 D7 1.15385 0.00068 0.00000 0.00098 0.00098 1.15482 D8 -0.91604 0.00034 0.00000 -0.00081 -0.00081 -0.91685 D9 1.28185 0.00022 0.00000 0.00042 0.00042 1.28227 D10 1.15360 0.00063 0.00000 0.00128 0.00128 1.15488 D11 -1.92876 0.00006 0.00000 0.00065 0.00065 -1.92811 D12 -3.73870 -0.00018 0.00000 -0.00013 -0.00013 -3.73883 D13 0.46830 0.00042 0.00000 0.00219 0.00219 0.47048 Item Value Threshold Pt 78 Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.009689 0.001800 NO RMS Displacement 0.002704 0.001200 NO Predicted change in energy=-6.534197D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085066( 1) 3 3 H 1 1.083676( 2) 2 107.808( 16) 4 4 C 1 1.508390( 3) 3 110.384( 17) 2 120.141( 30) 0 5 5 C 4 1.315865( 4) 1 124.305( 18) 3 26.973( 31) 0 6 6 H 5 1.072888( 5) 4 121.770( 19) 1 -2.396( 32) 0 7 7 H 5 1.073708( 6) 4 121.903( 20) 1 177.201( 33) 0 8 8 H 4 1.076518( 7) 1 115.856( 21) 5 176.806( 34) 0 9 9 H 5 3.892720( 8) 4 93.801( 22) 1 64.348( 35) 0 10 10 C 5 3.338500( 9) 4 79.255( 23) 1 66.167( 36) 0 11 11 C 10 1.316101( 10) 5 79.224( 24) 4 -52.532( 37) 0 12 12 H 10 1.072871( 11) 5 78.083( 25) 4 73.469( 38) 0 13 13 C 11 1.507701( 12) 10 124.319( 26) 5 66.170( 39) 0 14 14 H 11 1.076640( 13) 10 119.745( 27) 5 -110.473( 40) 0 15 15 H 13 1.085010( 14) 11 110.021( 28) 10 -214.219( 41) 0 16 16 H 13 1.083808( 15) 11 110.399( 29) 10 26.957( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085066 3 1 0 1.031752 0.000000 -0.331424 4 6 0 -0.717336 1.222767 -0.515277 5 6 0 -0.387678 1.868191 -1.613572 6 1 0 0.457782 1.578184 -2.207022 7 1 0 -0.952715 2.709288 -1.968730 8 1 0 -1.581059 1.532460 0.047720 9 1 0 -1.225282 -1.137840 -3.940687 10 6 0 -1.402950 -1.046729 -2.885597 11 6 0 -0.526923 -1.459045 -1.994139 12 1 0 -2.332412 -0.595153 -2.597098 13 6 0 -0.693250 -1.303423 -0.503743 14 1 0 0.402463 -1.894022 -2.320007 15 1 0 -0.254878 -2.152830 0.009662 16 1 0 -1.744511 -1.265693 -0.242846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085066 0.000000 3 H 1.083676 1.752414 0.000000 4 C 1.508390 2.137949 2.142025 0.000000 5 C 2.498809 3.305008 2.673728 1.315865 0.000000 6 H 2.751577 3.679412 2.517534 2.090270 1.072888 7 H 3.481926 4.192085 3.736191 2.092289 1.073708 8 H 2.202375 2.433982 3.052698 1.076518 2.072864 9 H 4.280772 5.296620 4.406321 4.190932 3.892720 10 C 3.374993 4.339363 3.680654 3.352476 3.338500 11 C 2.526470 3.447893 2.706087 3.068454 3.351824 12 H 3.541083 4.399168 4.099400 3.201138 3.288978 13 C 1.559892 2.168830 2.168925 2.526331 3.374052 14 H 3.021875 3.917118 2.817407 3.771654 3.908659 15 H 2.167886 2.419944 2.531093 3.447330 4.338333 16 H 2.168934 2.531531 3.052452 2.705872 3.679826 6 7 8 9 10 6 H 0.000000 7 H 1.823645 0.000000 8 H 3.040201 2.417811 0.000000 9 H 3.635256 4.331663 4.812948 0.000000 10 C 3.288306 3.892432 3.910023 1.073817 0.000000 11 C 3.199957 4.190101 3.772200 2.092827 1.316101 12 H 3.558193 3.635621 3.476539 1.823589 1.072871 13 C 3.539731 4.279645 3.022341 3.481818 2.498558 14 H 3.474484 4.811483 4.613162 2.418258 2.072996 15 H 4.397958 5.295394 3.916830 4.192510 3.305155 16 H 4.098258 4.405235 2.817943 3.736304 2.673712 11 12 13 14 15 11 C 0.000000 12 H 2.090373 0.000000 13 C 1.507701 2.751478 0.000000 14 H 1.076640 3.040293 2.201865 0.000000 15 H 2.137888 3.679361 1.085010 2.434427 0.000000 16 H 2.141712 2.517489 1.083808 3.052686 1.752078 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8083 H2-C1-C4=109.9748 H3-C1-C4=110.3835 C1-C4-C5=124.3051 C4-C5-H6=121.7702 C4-C5-H7=121.9027 H6-C5-H7=116.326 C1-C4-H8=115.8561 C5-C4-H8=119.7626 C4-C5-H9= 93.8011 H6-C5-H9= 68.294 H7-C5-H9=107.0944 C4-C5-C10= 79.2554 H6-C5-C10= 78.0466 H7-C5-C10=113.4468 H9-C5-C10= 14.6579 C5-C10-C11= 79.2242 C5-C10-H12= 78.0828 C11-C10-H12=121.7607 C10-C11-C13=124.3194 C10-C11-H14=119.7451 C13-C11-H14=115.8571 C11-C13-H15=110.0215 C11-C13-H16=110.3991 H15-C13-H16=107.7726 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743222 1.164348 0.238153 2 1 0 1.209343 2.095126 -0.068038 3 1 0 0.765200 1.123138 1.320822 4 6 0 1.494484 -0.005216 -0.347480 5 6 0 1.648889 -1.164495 0.255621 6 1 0 1.270853 -1.341893 1.243906 7 1 0 2.153939 -1.986482 -0.215664 8 1 0 1.874026 0.132764 -1.345379 9 1 0 -2.156182 -1.984931 0.215792 10 6 0 -1.650254 -1.163346 -0.255499 11 6 0 -1.494253 -0.003908 0.347404 12 1 0 -1.272985 -1.341132 -1.243989 13 6 0 -0.742177 1.164290 -0.238138 14 1 0 -1.872831 0.134222 1.345779 15 1 0 -1.206811 2.095976 0.067351 16 1 0 -0.764023 1.123170 -1.320946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8472092 2.9353387 2.0710815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7296007613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688707459 A.U. after 9 cycles Convg = 0.4646D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587387 0.000727554 -0.000916950 2 1 0.000188908 -0.000064464 -0.000088199 3 1 0.000352624 0.000137761 -0.000128670 4 6 0.000347464 0.000368971 0.000577122 5 6 0.000176219 0.002613833 0.001842256 6 1 0.000353758 0.000174013 -0.000118101 7 1 0.000085211 0.000222691 0.000253790 8 1 -0.000022190 -0.000079411 0.000033950 9 1 0.000021062 -0.000348403 0.000081763 10 6 0.000161083 -0.003126691 -0.000944473 11 6 -0.000111344 -0.000631008 -0.000447475 12 1 -0.000414956 -0.000072405 -0.000034114 13 6 -0.001188563 0.000159377 -0.000114214 14 1 -0.000033094 0.000021381 0.000090130 15 1 -0.000178655 -0.000078141 -0.000011360 16 1 -0.000324915 -0.000025060 -0.000075457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003126691 RMS 0.000740090 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000088( 1) 3 H 1 0.000375( 2) 2 -0.000387( 16) 4 C 1 -0.000500( 3) 3 -0.000489( 17) 2 0.000126( 30) 0 5 C 4 -0.001335( 4) 1 -0.005304( 18) 3 -0.000143( 31) 0 6 H 5 0.000297( 5) 4 0.000277( 19) 1 -0.000431( 32) 0 7 H 5 0.000046( 6) 4 -0.000252( 20) 1 0.000555( 33) 0 8 H 4 0.000013( 7) 1 -0.000160( 21) 5 -0.000073( 34) 0 9 H 5 0.000216( 8) 4 -0.001829( 22) 1 -0.001042( 35) 0 10 C 5 0.004498( 9) 4 0.002249( 23) 1 0.002290( 36) 0 11 C 10 -0.001427( 10) 5 0.001963( 24) 4 0.007097( 37) 0 12 H 10 0.000320( 11) 5 0.000556( 25) 4 0.000063( 38) 0 13 C 11 -0.000006( 12) 10 -0.004766( 26) 5 0.001720( 39) 0 14 H 11 -0.000064( 13) 10 0.000151( 27) 5 0.000010( 40) 0 15 H 13 -0.000016( 14) 11 0.000013( 28) 10 -0.000375( 41) 0 16 H 13 0.000296( 15) 11 -0.000316( 29) 10 0.000039( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007096544 RMS 0.001884791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 78 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37699 B2 0.00654 0.36339 B3 0.01136 0.01076 0.49791 B4 0.00244 -0.00100 0.05824 0.74061 B5 0.00094 -0.00650 -0.00098 0.01240 0.39246 B6 -0.00001 -0.00130 0.00448 0.01442 0.00361 B7 0.00087 -0.00097 0.01000 0.00766 0.00013 B8 -0.00140 -0.00399 0.00560 0.00628 -0.00303 B9 0.00771 0.00546 -0.02898 -0.01025 -0.01661 B10 -0.00060 0.00603 -0.02194 0.00485 0.00944 B11 -0.00123 -0.00874 -0.00656 0.00734 -0.00958 B12 -0.00777 0.00466 -0.03390 -0.02123 0.00015 B13 0.00032 0.00011 0.00339 0.00397 0.00040 B14 0.01060 0.00239 -0.00827 0.00298 0.00086 B15 -0.00217 -0.00523 0.00156 0.00071 -0.00314 A1 0.00566 0.02351 -0.02539 -0.03248 -0.00061 A2 -0.00870 0.01435 0.01413 0.00640 0.00847 A3 0.01915 -0.00066 0.06785 0.19379 0.01765 A4 -0.00005 -0.00017 -0.00225 0.01409 0.00123 A5 0.00177 -0.00264 0.01168 0.01156 -0.02371 A6 -0.00098 0.00406 0.04226 -0.04124 -0.00582 A7 0.00140 -0.01941 0.04161 0.02393 -0.02839 A8 0.04482 0.02448 -0.09112 0.15316 0.04090 A9 0.01812 -0.00425 -0.11215 -0.00857 -0.03719 A10 0.00188 0.00501 0.00806 0.00330 0.00360 A11 -0.00319 -0.00288 -0.08370 0.01849 0.01187 A12 0.00136 -0.00200 0.00020 0.00210 0.00017 A13 0.00123 0.00046 0.01633 -0.00362 0.00137 A14 -0.00420 0.00081 0.00323 0.01094 0.00037 D1 0.00103 -0.00153 0.00943 -0.05595 -0.00547 D2 -0.01011 0.01068 0.00117 -0.06042 -0.00561 D3 -0.00013 0.00134 -0.01079 0.00288 0.01050 D4 0.00065 -0.00035 0.00453 -0.00132 -0.00438 D5 -0.00053 0.00091 -0.00363 0.01220 0.00447 D6 0.00442 0.01274 -0.00380 0.02078 0.00959 D7 0.01414 0.00205 0.04974 -0.01359 -0.03631 D8 0.00255 0.00669 0.07909 -0.15579 -0.03055 D9 -0.00178 0.00167 -0.00298 0.00888 0.00246 D10 0.01550 -0.00250 -0.02136 -0.10864 -0.03172 D11 0.00148 -0.00079 0.00264 -0.00329 -0.00096 D12 0.00649 0.00564 0.02581 0.01430 0.00349 D13 -0.00104 0.00088 0.00790 -0.03594 -0.00162 B6 B7 B8 B9 B10 B6 0.39490 B7 0.00172 0.38833 B8 0.00215 -0.00169 0.17319 B9 -0.00790 -0.00107 -0.11324 0.29042 B10 0.00872 0.00320 0.00450 0.00479 0.73449 B11 -0.00009 -0.00052 0.00100 -0.00221 0.01716 B12 -0.00157 -0.00007 -0.00013 -0.03140 0.06074 B13 0.00065 -0.00083 -0.00232 0.00058 0.00732 B14 0.00010 -0.00001 -0.00166 0.00127 0.00474 B15 -0.00052 -0.00022 0.00081 -0.00153 0.00462 A1 0.00115 0.00310 -0.00009 -0.00263 -0.00863 A2 -0.00196 0.00761 -0.00053 -0.02532 0.01395 A3 0.00765 -0.02443 0.00894 0.01980 0.05543 A4 -0.02130 0.00403 -0.00421 0.00108 -0.01642 A5 0.00074 -0.00300 -0.00421 0.00761 -0.02040 A6 -0.00010 0.00069 -0.00019 -0.00588 -0.00283 A7 0.01201 0.01522 1.26998 -0.78954 0.05331 A8 -0.03614 -0.02387 -1.26059 1.34449 -0.03830 A9 -0.01292 -0.01098 0.01998 0.57968 0.14734 A10 -0.00022 0.00082 0.00072 0.02954 -0.01144 A11 0.00423 0.00071 0.01543 0.03229 0.25280 A12 -0.00027 0.00042 -0.00169 0.00501 0.03856 A13 0.00074 0.00130 -0.00134 -0.00100 -0.01911 A14 0.00057 -0.00098 0.00010 -0.02528 0.01895 D1 0.00116 0.00034 0.00107 0.01182 0.01854 D2 -0.00020 -0.00126 -0.00184 0.03432 -0.02830 D3 0.00859 0.00035 0.00312 -0.03219 0.00194 D4 -0.00814 -0.00078 -0.00135 0.02384 0.00433 D5 -0.00129 0.00546 -0.00021 -0.00280 0.00590 D6 -0.01065 -0.00804 -0.14528 0.13360 0.09763 D7 -0.00099 0.00343 0.14038 0.19071 -0.22069 D8 -0.00410 0.00315 -0.00989 0.08482 -0.16832 D9 -0.00011 -0.00108 -0.00407 -0.00273 0.04224 D10 -0.01106 -0.00274 0.00934 0.29898 -0.00706 D11 -0.00025 0.00065 0.00664 -0.00539 -0.00132 D12 -0.00078 0.00031 -0.00194 0.01624 -0.05377 D13 -0.00088 0.00077 -0.00224 0.01240 -0.00875 B11 B12 B13 B14 B15 B11 0.38656 B12 -0.00092 0.51750 B13 0.00038 0.00657 0.38673 B14 0.00067 0.00345 0.00084 0.38371 B15 -0.00357 0.01295 -0.00015 0.00285 0.36947 A1 -0.00271 0.02771 0.00076 -0.00360 0.00103 A2 0.00586 0.00171 -0.00058 -0.00452 0.00024 A3 0.05146 -0.11166 -0.00040 0.01598 0.01048 A4 0.00038 0.00335 -0.00122 -0.00076 -0.00266 A5 -0.00314 0.00366 -0.00009 -0.00044 0.00001 A6 0.00086 0.00003 -0.00034 -0.00073 0.00162 A7 -0.02772 -0.01842 0.03240 0.00399 -0.02558 A8 0.06193 -0.15944 -0.04671 -0.00168 0.03278 A9 0.00823 -0.08622 -0.01894 0.02337 -0.01210 A10 -0.00973 0.01026 -0.00253 0.00028 0.00054 A11 0.02727 0.00920 -0.02275 0.03673 -0.01270 A12 0.00304 -0.04216 0.00193 0.00080 -0.00454 A13 -0.00287 0.04555 -0.00025 0.00147 -0.00884 A14 0.00678 0.04148 0.00438 -0.01389 0.00052 D1 -0.00768 0.03380 0.00263 0.00723 0.00258 D2 -0.00358 0.04334 -0.00093 0.00045 0.00343 D3 -0.00073 -0.00769 -0.00150 -0.00057 -0.00081 D4 0.00157 0.00418 -0.00093 0.00014 -0.00179 D5 0.00612 -0.00374 -0.00092 0.00070 0.00068 D6 -0.04415 0.02270 -0.01600 0.00128 0.01243 D7 0.03774 -0.05134 0.00939 -0.01045 -0.00811 D8 -0.07647 0.11196 -0.00695 -0.02412 0.00501 D9 0.00058 -0.00340 0.00292 0.00105 0.00068 D10 -0.02011 0.04072 -0.00209 -0.00227 0.00971 D11 -0.00345 -0.00699 -0.00516 -0.00053 -0.00028 D12 -0.00318 -0.01520 0.00241 0.00486 0.01672 D13 -0.00038 0.01952 -0.00319 -0.01399 -0.00484 A1 A2 A3 A4 A5 A1 0.26440 A2 0.10536 0.30419 A3 -0.12376 0.06553 1.16363 A4 -0.00185 -0.00076 -0.02972 0.26913 A5 -0.00460 -0.00772 0.02124 0.09664 0.26821 A6 0.00480 0.02359 0.13838 -0.02076 0.00759 A7 0.02549 0.02416 0.06862 0.00162 -0.00978 A8 -0.13981 -0.09371 0.66583 -0.00623 0.00407 A9 -0.07170 -0.08907 0.36842 -0.01591 -0.01877 A10 -0.00407 -0.00034 0.02786 -0.00678 -0.00071 A11 -0.06151 0.08661 0.45109 -0.01106 -0.01358 A12 -0.00094 0.00170 0.01184 -0.00095 0.00043 A13 0.00234 -0.00972 -0.04764 0.00033 0.00031 A14 -0.00697 0.01737 0.07459 -0.00086 -0.00264 D1 -0.02372 -0.06863 -0.12514 -0.00129 0.00689 D2 0.05206 -0.05537 -0.26068 -0.00062 0.00209 D3 0.00365 -0.00001 -0.02348 -0.01080 -0.04755 D4 -0.00491 -0.00342 -0.00484 0.04704 0.01662 D5 0.00215 -0.00640 -0.01071 -0.00480 0.00365 D6 -0.01462 0.00669 0.01915 0.00640 -0.00088 D7 0.01214 -0.14950 -0.11655 -0.03017 0.02286 D8 0.08740 -0.16221 -0.78844 0.01114 0.01617 D9 -0.00123 -0.00049 0.01023 -0.00210 -0.00108 D10 0.00954 -0.13138 -0.30805 -0.00919 0.00056 D11 0.00226 -0.00292 -0.01316 0.00139 0.00077 D12 -0.00761 -0.00451 0.00935 -0.00009 0.00118 D13 0.01933 -0.01830 -0.16067 0.00134 0.00161 A6 A7 A8 A9 A10 A6 0.29801 A7 -0.00494 13.34341 A8 -0.00622 -13.58454 17.18583 A9 -0.02143 -0.28307 3.02546 3.39438 A10 -0.00096 -0.04540 0.06497 0.06283 0.19863 A11 -0.00579 0.20140 0.22951 0.71915 0.02608 A12 0.00058 -0.00857 0.01862 0.00199 -0.00597 A13 0.00148 0.01619 -0.06339 -0.09331 -0.00262 A14 -0.00082 0.01727 -0.08699 -0.05437 0.00116 D1 -0.00079 -0.00366 -0.12122 0.07756 -0.00059 D2 0.00108 -0.01309 -0.12087 0.01857 -0.00555 D3 -0.00869 -0.01865 0.05903 -0.00726 -0.00915 D4 -0.00468 0.01443 -0.03927 0.04255 -0.00588 D5 -0.02672 0.00270 0.00105 -0.00394 0.00167 D6 0.00084 -1.03922 1.18776 -0.01764 0.11301 D7 -0.00703 0.84959 0.44291 1.35672 -0.10352 D8 0.00530 0.04499 -0.19787 -0.11755 0.01847 D9 0.00058 -0.12308 0.17654 0.00799 -0.00166 D10 -0.00898 -0.20884 1.55413 1.51888 -0.01663 D11 0.00002 -0.03769 0.03237 -0.00747 -0.02755 D12 0.00279 -0.02842 0.09732 -0.11700 -0.00309 D13 -0.00085 0.00766 -0.05146 -0.00431 0.00290 A11 A12 A13 A14 D1 A11 1.11891 A12 0.15065 0.29841 A13 -0.04876 0.00544 0.26637 A14 0.05279 -0.02161 0.08245 0.27698 D1 0.00474 0.00109 -0.00756 -0.00175 0.20815 D2 -0.16920 -0.00405 0.01129 -0.02187 0.11567 D3 -0.01340 -0.00111 0.00203 0.00096 0.00474 D4 0.00416 -0.00006 -0.00220 -0.00244 0.00361 D5 0.01219 0.00053 -0.00121 0.00255 0.01258 D6 0.10229 -0.01520 0.00804 0.00847 -0.00648 D7 -0.36164 0.01281 0.00571 -0.12023 0.01228 D8 -0.73310 -0.03892 0.07881 -0.13989 0.08564 D9 0.00690 0.01764 0.00000 0.00127 -0.00091 D10 -0.10999 -0.03155 0.00880 -0.12404 0.07456 D11 0.01651 0.02684 -0.00271 0.00126 0.00056 D12 -0.12528 0.00641 -0.01379 -0.06153 -0.02837 D13 -0.10647 0.00502 0.05798 0.00569 0.01880 D2 D3 D4 D5 D6 D2 0.25959 D3 0.00074 0.15276 D4 -0.00137 -0.03202 0.13725 D5 0.02988 -0.02103 -0.01600 0.09962 D6 -0.00765 0.00225 -0.00899 0.00787 2.80176 D7 0.22940 -0.08824 -0.03825 -0.02266 -2.74163 D8 0.35216 0.01195 0.00835 -0.02635 0.49673 D9 -0.00117 -0.00086 -0.00394 -0.00133 0.38964 D10 0.15895 0.00754 0.02090 -0.01817 0.08621 D11 0.00579 0.00062 0.00000 -0.00206 0.01184 D12 -0.00391 0.00037 -0.00210 0.00128 -0.01656 D13 0.04569 0.00198 0.00028 -0.00626 0.00847 D7 D8 D9 D10 D11 D7 4.19014 D8 0.29921 1.67076 D9 -0.36559 -0.13087 0.27514 D10 1.01694 0.81654 0.02701 1.50084 D11 0.00038 0.02140 0.00394 -0.04750 0.09926 D12 0.08574 0.07814 -0.00695 0.02328 -0.01434 D13 0.07691 0.25110 0.00510 0.21841 -0.01540 D12 D13 D12 0.18887 D13 -0.07378 0.21327 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 132.61582 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 74 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05048 0.00002 0.00019 -0.00009 0.00010 2.05058 B2 2.04785 0.00037 0.00045 0.00059 0.00104 2.04889 B3 2.85044 -0.00014 0.00005 -0.00054 -0.00050 2.84995 B4 2.48662 -0.00010 -0.00018 -0.00008 -0.00026 2.48637 B5 2.02746 0.00049 0.00045 0.00079 0.00124 2.02870 B6 2.02901 -0.00011 -0.00028 0.00005 -0.00023 2.02879 B7 2.03432 -0.00002 -0.00011 0.00006 -0.00005 2.03427 B8 7.35617 -0.00008 -0.00015 -0.00044 -0.00059 7.35558 B9 6.30885 0.00017 0.00012 -0.00023 -0.00011 6.30874 B10 2.48707 0.00000 0.00022 -0.00025 -0.00003 2.48704 B11 2.02743 0.00057 0.00068 0.00072 0.00140 2.02883 B12 2.84914 0.00007 -0.00011 0.00036 0.00026 2.84940 B13 2.03455 -0.00012 -0.00019 -0.00009 -0.00027 2.03428 B14 2.05037 -0.00001 -0.00024 0.00026 0.00002 2.05039 B15 2.04810 0.00022 0.00012 0.00047 0.00059 2.04869 A1 1.88161 -0.00015 -0.00018 -0.00085 -0.00103 1.88058 A2 1.92656 0.00004 0.00015 0.00040 0.00055 1.92711 A3 2.16953 -0.00007 0.00008 -0.00020 -0.00012 2.16941 A4 2.12529 -0.00001 -0.00001 -0.00014 -0.00014 2.12515 A5 2.12760 0.00003 -0.00001 0.00026 0.00025 2.12786 A6 2.02207 0.00000 -0.00010 0.00017 0.00007 2.02214 A7 1.63714 -0.00016 -0.00004 0.00013 0.00009 1.63723 A8 1.38327 0.00019 0.00003 0.00008 0.00010 1.38337 A9 1.38272 0.00011 -0.00002 0.00011 0.00009 1.38281 A10 1.36280 -0.00004 0.00005 -0.00030 -0.00026 1.36254 A11 2.16978 -0.00008 0.00003 -0.00035 -0.00032 2.16946 A12 2.08995 0.00001 -0.00008 0.00034 0.00026 2.09021 A13 1.92024 -0.00009 -0.00006 -0.00053 -0.00059 1.91965 A14 1.92683 0.00000 0.00017 0.00009 0.00026 1.92709 D1 2.09685 -0.00001 -0.00017 -0.00019 -0.00035 2.09649 D2 0.47077 0.00006 -0.00015 0.00045 0.00030 0.47107 D3 -0.04182 0.00003 -0.00014 0.00049 0.00035 -0.04147 D4 3.09275 0.00004 -0.00009 0.00025 0.00016 3.09290 D5 3.08585 -0.00002 0.00002 -0.00005 -0.00004 3.08581 D6 1.12309 0.00004 -0.00005 0.00031 0.00026 1.12334 D7 1.15482 0.00008 -0.00007 0.00025 0.00018 1.15501 D8 -0.91685 0.00013 0.00006 -0.00015 -0.00009 -0.91694 D9 1.28227 0.00002 -0.00002 -0.00010 -0.00012 1.28215 D10 1.15488 0.00015 -0.00009 0.00043 0.00034 1.15523 D11 -1.92811 -0.00002 -0.00005 -0.00006 -0.00011 -1.92822 D12 -3.73883 -0.00005 -0.00002 -0.00045 -0.00047 -3.73930 D13 0.47048 0.00003 -0.00018 0.00015 -0.00002 0.47046 Item Value Threshold Pt 78 Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in energy=-1.502677D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085118( 1) 3 3 H 1 1.084227( 2) 2 107.749( 16) 4 4 C 1 1.508126( 3) 3 110.415( 17) 2 120.120( 30) 0 5 5 C 4 1.315729( 4) 1 124.298( 18) 3 26.990( 31) 0 6 6 H 5 1.073542( 5) 4 121.762( 19) 1 -2.376( 32) 0 7 7 H 5 1.073588( 6) 4 121.917( 20) 1 177.210( 33) 0 8 8 H 4 1.076492( 7) 1 115.860( 21) 5 176.804( 34) 0 9 9 H 5 3.892406( 8) 4 93.806( 22) 1 64.363( 35) 0 10 10 C 5 3.338442( 9) 4 79.261( 23) 1 66.177( 36) 0 11 11 C 10 1.316084( 10) 5 79.229( 24) 4 -52.537( 37) 0 12 12 H 10 1.073612( 11) 5 78.068( 25) 4 73.462( 38) 0 13 13 C 11 1.507837( 12) 10 124.301( 26) 5 66.190( 39) 0 14 14 H 11 1.076497( 13) 10 119.760( 27) 5 -110.479( 40) 0 15 15 H 13 1.085021( 14) 11 109.988( 28) 10 -214.246( 41) 0 16 16 H 13 1.084121( 15) 11 110.414( 29) 10 26.955( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085118 3 1 0 1.032617 0.000000 -0.330532 4 6 0 -0.717247 1.222555 -0.515133 5 6 0 -0.387106 1.868263 -1.612954 6 1 0 0.459108 1.578079 -2.206426 7 1 0 -0.951772 2.709372 -1.968308 8 1 0 -1.581340 1.531871 0.047451 9 1 0 -1.223603 -1.136537 -3.941533 10 6 0 -1.401594 -1.046124 -2.886674 11 6 0 -0.525969 -1.458872 -1.995047 12 1 0 -2.331719 -0.594214 -2.598076 13 6 0 -0.693597 -1.304140 -0.504567 14 1 0 0.403475 -1.893750 -2.320409 15 1 0 -0.255682 -2.154221 0.008133 16 1 0 -1.745321 -1.266766 -0.244187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085118 0.000000 3 H 1.084227 1.752245 0.000000 4 C 1.508126 2.137730 2.142601 0.000000 5 C 2.498375 3.304519 2.674065 1.315729 0.000000 6 H 2.751259 3.679046 2.517583 2.090617 1.073542 7 H 3.481494 4.191656 3.736416 2.092210 1.073588 8 H 2.202162 2.433931 3.053239 1.076492 2.072751 9 H 4.280724 5.296805 4.406991 4.190695 3.892406 10 C 3.375163 4.339813 3.681524 3.352527 3.338442 11 C 2.526888 3.448532 2.707048 3.068677 3.351880 12 H 3.541186 4.399537 4.100439 3.200909 3.288735 13 C 1.560912 2.170014 2.170457 2.526827 3.374403 14 H 3.022148 3.917486 2.818106 3.771789 3.908740 15 H 2.169357 2.421970 2.532800 3.448110 4.338844 16 H 2.170362 2.533356 3.054356 2.706855 3.680581 6 7 8 9 10 6 H 0.000000 7 H 1.824036 0.000000 8 H 3.040645 2.417881 0.000000 9 H 3.634729 4.331111 4.812522 0.000000 10 C 3.288068 3.892234 3.909918 1.073584 0.000000 11 C 3.199708 4.190022 3.772287 2.092701 1.316084 12 H 3.558225 3.635181 3.475935 1.823982 1.073612 13 C 3.540090 4.279891 3.022544 3.481627 2.498452 14 H 3.474146 4.811383 4.613148 2.418429 2.073017 15 H 4.398325 5.295791 3.917422 4.191947 3.304679 16 H 4.099150 4.405904 2.818566 3.736244 2.673868 11 12 13 14 15 11 C 0.000000 12 H 2.090935 0.000000 13 C 1.507837 2.751402 0.000000 14 H 1.076497 3.040917 2.201928 0.000000 15 H 2.137592 3.679114 1.085021 2.434018 0.000000 16 H 2.142251 2.517336 1.084121 3.053053 1.752218 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7494 H2-C1-C4=109.9727 H3-C1-C4=110.4151 C1-C4-C5=124.2982 C4-C5-H6=121.7619 C4-C5-H7=121.9172 H6-C5-H7=116.3196 C1-C4-H8=115.8599 C5-C4-H8=119.7656 C4-C5-H9= 93.8063 H6-C5-H9= 68.2854 H7-C5-H9=107.0829 C4-C5-C10= 79.2613 H6-C5-C10= 78.0326 H7-C5-C10=113.4423 H9-C5-C10= 14.6567 C5-C10-C11= 79.2293 C5-C10-H12= 78.068 C11-C10-H12=121.7558 C10-C11-C13=124.3008 C10-C11-H14=119.7602 C13-C11-H14=115.8618 C11-C13-H15=109.9878 C11-C13-H16=110.4139 H15-C13-H16=107.7617 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743649 1.164181 0.238286 2 1 0 1.210181 2.094970 -0.067428 3 1 0 0.765863 1.123497 1.321522 4 6 0 1.494552 -0.005158 -0.347577 5 6 0 1.648951 -1.164340 0.255416 6 1 0 1.270562 -1.341769 1.244271 7 1 0 2.153830 -1.986394 -0.215662 8 1 0 1.873821 0.132827 -1.345549 9 1 0 -2.155743 -1.985044 0.215735 10 6 0 -1.650192 -1.163393 -0.255320 11 6 0 -1.494329 -0.004003 0.347671 12 1 0 -1.272502 -1.341132 -1.244462 13 6 0 -0.742678 1.164351 -0.238453 14 1 0 -1.872798 0.134256 1.345915 15 1 0 -1.208051 2.095667 0.067079 16 1 0 -0.764877 1.123286 -1.321568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8470903 2.9347691 2.0709391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7102762522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688709233 A.U. after 8 cycles Convg = 0.6222D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800222 0.000261097 -0.000889065 2 1 0.000103673 -0.000126630 -0.000112718 3 1 -0.000064866 0.000110383 -0.000138222 4 6 0.000314954 0.000340126 0.000624183 5 6 0.000631819 0.002510117 0.001433546 6 1 -0.000019990 0.000319113 0.000158271 7 1 0.000033537 0.000286307 0.000228159 8 1 -0.000028517 -0.000069963 0.000053154 9 1 0.000045753 -0.000362063 -0.000088023 10 6 -0.000310282 -0.002855657 -0.000692350 11 6 -0.000330673 -0.000579508 -0.000310561 12 1 0.000060495 -0.000321828 -0.000178913 13 6 -0.001065371 0.000427864 -0.000079363 14 1 0.000048790 -0.000007752 0.000057697 15 1 -0.000133393 0.000019607 0.000076285 16 1 -0.000086152 0.000048787 -0.000142080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855657 RMS 0.000679164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000113( 1) 3 H 1 -0.000020( 2) 2 -0.000213( 16) 4 C 1 -0.000189( 3) 3 -0.000526( 17) 2 0.000247( 30) 0 5 C 4 -0.000921( 4) 1 -0.004844( 18) 3 -0.000194( 31) 0 6 H 5 -0.000190( 5) 4 0.000285( 19) 1 -0.000462( 32) 0 7 H 5 0.000131( 6) 4 -0.000265( 20) 1 0.000547( 33) 0 8 H 4 0.000031( 7) 1 -0.000169( 21) 5 -0.000049( 34) 0 9 H 5 0.000322( 8) 4 -0.000842( 22) 1 -0.001136( 35) 0 10 C 5 0.003890( 9) 4 -0.000600( 23) 1 0.001080( 36) 0 11 C 10 -0.001284( 10) 5 -0.000204( 24) 4 0.006402( 37) 0 12 H 10 -0.000236( 11) 5 0.000585( 25) 4 0.000043( 38) 0 13 C 11 0.000050( 12) 10 -0.004450( 26) 5 0.000189( 39) 0 14 H 11 0.000028( 13) 10 0.000141( 27) 5 0.000024( 40) 0 15 H 13 -0.000033( 14) 11 0.000226( 28) 10 -0.000200( 41) 0 16 H 13 0.000051( 15) 11 -0.000314( 29) 10 -0.000119( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006401710 RMS 0.001599347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 78 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37685 B2 0.00561 0.36398 B3 0.01203 0.00970 0.49920 B4 0.00191 -0.01887 0.07267 0.76975 B5 -0.00042 -0.00823 -0.00039 -0.00815 0.38714 B6 0.00049 0.00205 0.00202 0.01619 0.00850 B7 0.00107 0.00081 0.00865 0.00737 0.00256 B8 -0.00082 -0.00033 0.00293 0.00881 0.00239 B9 0.00883 0.03562 -0.05320 -0.05539 0.01865 B10 -0.00159 -0.00947 -0.00975 0.02056 -0.00974 B11 -0.00292 -0.01230 -0.00466 -0.01517 -0.01772 B12 -0.00911 -0.01237 -0.02067 -0.00847 -0.02157 B13 0.00077 0.00265 0.00156 0.00654 0.00429 B14 0.01070 0.00403 -0.00956 0.00125 0.00288 B15 -0.00272 -0.00458 0.00069 -0.01055 -0.00385 A1 0.00586 0.02082 -0.02305 -0.02311 -0.00299 A2 -0.00847 0.01810 0.01118 0.00246 0.01310 A3 0.01700 -0.03837 0.09766 0.23690 -0.02834 A4 -0.00005 -0.00035 -0.00211 0.01453 0.00105 A5 0.00186 -0.00120 0.01055 0.01013 -0.02193 A6 -0.00089 0.00536 0.04124 -0.04239 -0.00419 A7 0.00783 0.02627 0.00786 0.04027 0.03708 A8 0.03873 0.03558 -0.10404 0.02006 0.03728 A9 0.02075 0.08752 -0.18631 -0.15996 0.06808 A10 0.00226 0.00859 0.00534 0.00241 0.00842 A11 -0.00443 -0.02602 -0.06535 0.04645 -0.01613 A12 0.00150 -0.00018 -0.00122 0.00057 0.00247 A13 0.00114 -0.00671 0.02220 0.01014 -0.00659 A14 -0.00406 0.00242 0.00199 0.01005 0.00246 D1 0.00035 -0.01269 0.01822 -0.04385 -0.01917 D2 -0.01081 0.00404 0.00621 -0.05870 -0.01454 D3 -0.00040 -0.00078 -0.00920 0.00279 0.00755 D4 0.00064 -0.00021 0.00441 -0.00175 -0.00426 D5 -0.00059 -0.00040 -0.00258 0.01403 0.00292 D6 0.00319 0.00124 0.00493 0.02355 -0.00591 D7 0.01594 0.05712 0.00538 -0.10040 0.02743 D8 0.00389 0.04186 0.05088 -0.20779 0.01066 D9 -0.00204 -0.00072 -0.00117 0.00941 -0.00076 D10 0.01663 0.05403 -0.06734 -0.21063 0.03188 D11 0.00160 0.00013 0.00195 -0.00319 0.00032 D12 0.00570 -0.00840 0.03691 0.03051 -0.01360 D13 -0.00106 0.00516 0.00436 -0.04556 0.00292 B6 B7 B8 B9 B10 B6 0.39311 B7 0.00102 0.38809 B8 0.00007 -0.00252 0.17078 B9 -0.01171 -0.00102 -0.11840 0.35977 B10 0.01219 0.00396 0.00881 -0.01814 0.73964 B11 0.00598 0.00240 0.00779 0.03683 -0.00480 B12 0.00315 0.00124 0.00560 -0.04897 0.06241 B13 -0.00096 -0.00149 -0.00417 -0.00437 0.01103 B14 -0.00025 -0.00008 -0.00210 0.00382 0.00414 B15 0.00148 0.00086 0.00298 0.01741 -0.00498 A1 0.00041 0.00254 -0.00081 -0.01789 -0.00184 A2 -0.00277 0.00744 -0.00155 -0.01953 0.01258 A3 0.01510 -0.02309 0.01835 -0.04428 0.07228 A4 -0.02132 0.00401 -0.00422 0.00037 -0.01612 A5 0.00042 -0.00307 -0.00461 0.00971 -0.02087 A6 -0.00043 0.00061 -0.00059 -0.00424 -0.00311 A7 -0.01086 0.00641 1.24339 -0.82817 0.09361 A8 -0.01402 -0.01162 -1.23667 1.56755 -0.14991 A9 -0.02168 -0.00935 0.00738 0.81446 0.06515 A10 -0.00158 0.00036 -0.00088 0.03019 -0.01020 A11 0.00850 0.00137 0.02087 -0.00958 0.26447 A12 -0.00074 0.00030 -0.00227 0.00717 0.03824 A13 0.00104 0.00097 -0.00079 -0.02263 -0.01097 A14 0.00006 -0.00113 -0.00051 -0.02415 0.01907 D1 0.00350 0.00081 0.00400 -0.00604 0.02296 D2 0.00230 -0.00041 0.00112 0.03299 -0.03053 D3 0.00952 0.00069 0.00420 -0.03151 0.00065 D4 -0.00811 -0.00076 -0.00132 0.02453 0.00402 D5 -0.00110 0.00547 0.00004 -0.00559 0.00678 D6 -0.00628 -0.00654 -0.14011 0.13165 0.09358 D7 -0.00706 0.00399 0.13193 0.32475 -0.26644 D8 -0.00867 0.00314 -0.01606 0.16460 -0.19449 D9 0.00081 -0.00076 -0.00298 -0.00305 0.04135 D10 -0.01469 -0.00081 0.00352 0.45842 -0.06543 D11 -0.00066 0.00049 0.00615 -0.00578 -0.00072 D12 0.00196 0.00079 0.00152 -0.00790 -0.04734 D13 -0.00077 0.00112 -0.00226 0.02769 -0.01485 B11 B12 B13 B14 B15 B11 0.37484 B12 -0.02620 0.51492 B13 0.00531 0.01134 0.38531 B14 0.00297 0.00321 0.00046 0.38378 B15 -0.00536 0.00246 0.00135 0.00387 0.37004 A1 -0.00483 0.03453 0.00037 -0.00433 -0.00074 A2 0.01114 0.00116 -0.00146 -0.00436 0.00257 A3 -0.00074 -0.10279 0.00787 0.01404 -0.01298 A4 0.00020 0.00364 -0.00122 -0.00080 -0.00277 A5 -0.00111 0.00353 -0.00044 -0.00039 0.00089 A6 0.00275 0.00005 -0.00068 -0.00070 0.00243 A7 0.05299 0.03818 0.01171 -0.00009 0.00173 A8 0.04660 -0.28032 -0.03040 0.01016 0.04163 A9 0.12341 -0.15346 -0.03182 0.03243 0.04575 A10 -0.00396 0.01257 -0.00381 0.00016 0.00271 A11 -0.00438 0.01612 -0.01791 0.03540 -0.02712 A12 0.00570 -0.04205 0.00145 0.00084 -0.00341 A13 -0.01138 0.05270 0.00046 0.00058 -0.01340 A14 0.00925 0.04203 0.00388 -0.01390 0.00150 D1 -0.02329 0.03579 0.00518 0.00672 -0.00434 D2 -0.01427 0.03914 0.00144 0.00066 -0.00060 D3 -0.00431 -0.00967 -0.00064 -0.00044 -0.00209 D4 0.00169 0.00388 -0.00092 0.00017 -0.00170 D5 0.00440 -0.00311 -0.00069 0.00060 -0.00014 D6 -0.06271 0.01522 -0.01186 0.00166 0.00544 D7 0.10789 -0.08773 0.00103 -0.00539 0.02654 D8 -0.03080 0.09210 -0.01283 -0.02121 0.02708 D9 -0.00329 -0.00501 0.00378 0.00113 -0.00077 D10 0.04861 -0.00928 -0.00867 0.00412 0.04548 D11 -0.00188 -0.00607 -0.00554 -0.00059 0.00027 D12 -0.02256 -0.01173 0.00547 0.00412 0.00799 D13 0.00433 0.01387 -0.00339 -0.01333 -0.00210 A1 A2 A3 A4 A5 A1 0.26651 A2 0.10370 0.30455 A3 -0.10657 0.06115 1.21513 A4 -0.00173 -0.00083 -0.02895 0.26914 A5 -0.00523 -0.00760 0.01972 0.09661 0.26826 A6 0.00425 0.02367 0.13732 -0.02078 0.00762 A7 0.01432 0.01478 0.15337 0.00135 -0.01355 A8 -0.16183 -0.06663 0.39226 -0.00761 0.01438 A9 -0.12008 -0.06845 0.14333 -0.01822 -0.01125 A10 -0.00524 -0.00061 0.02985 -0.00682 -0.00083 A11 -0.05075 0.08360 0.48592 -0.01058 -0.01464 A12 -0.00169 0.00179 0.01054 -0.00098 0.00046 A13 0.00640 -0.01174 -0.02590 0.00053 -0.00044 A14 -0.00757 0.01735 0.07442 -0.00088 -0.00265 D1 -0.01873 -0.06978 -0.11130 -0.00107 0.00649 D2 0.05426 -0.05488 -0.26421 -0.00054 0.00231 D3 0.00427 0.00028 -0.02600 -0.01078 -0.04743 D4 -0.00501 -0.00334 -0.00561 0.04704 0.01665 D5 0.00279 -0.00662 -0.00821 -0.00477 0.00357 D6 -0.01084 0.00758 0.01260 0.00653 -0.00050 D7 -0.01633 -0.13799 -0.24296 -0.03151 0.02704 D8 0.06970 -0.15560 -0.86180 0.01032 0.01856 D9 -0.00045 -0.00029 0.00876 -0.00207 -0.00100 D10 -0.02149 -0.11681 -0.46545 -0.01069 0.00590 D11 0.00201 -0.00305 -0.01195 0.00138 0.00071 D12 -0.00118 -0.00618 0.02889 0.00020 0.00060 D13 0.01671 -0.01679 -0.17666 0.00121 0.00217 A6 A7 A8 A9 A10 A6 0.29802 A7 -0.00879 13.05337 A8 0.00310 -13.28032 17.31405 A9 -0.01538 -0.36218 3.70958 4.18069 A10 -0.00110 -0.06218 0.08962 0.06773 0.19777 A11 -0.00656 0.24929 0.06104 0.57332 0.02699 A12 0.00059 -0.01418 0.03163 0.01002 -0.00618 A13 0.00086 0.01710 -0.11764 -0.16468 -0.00341 A14 -0.00085 0.01107 -0.07570 -0.04963 0.00088 D1 -0.00106 0.02317 -0.20189 0.01429 0.00013 D2 0.00133 0.01786 -0.16670 0.00905 -0.00397 D3 -0.00856 -0.00698 0.04463 -0.00698 -0.00851 D4 -0.00465 0.01488 -0.03818 0.04477 -0.00583 D5 -0.02678 0.00473 -0.00857 -0.01347 0.00167 D6 0.00129 -0.98504 1.10845 -0.03306 0.11579 D7 -0.00370 0.79108 0.85186 1.80787 -0.10143 D8 0.00717 -0.00179 0.06195 0.15294 0.01908 D9 0.00068 -0.11168 0.16009 0.00505 -0.00107 D10 -0.00460 -0.23369 1.97899 2.04806 -0.01178 D11 -0.00004 -0.04290 0.03857 -0.00790 -0.02784 D12 0.00238 0.00265 -0.00457 -0.20165 -0.00238 D13 -0.00038 0.01099 -0.01858 0.04548 0.00367 A11 A12 A13 A14 D1 A11 1.14225 A12 0.14970 0.29841 A13 -0.03483 0.00460 0.27272 A14 0.05255 -0.02166 0.08189 0.27690 D1 0.01419 0.00077 -0.00139 -0.00174 0.21184 D2 -0.17078 -0.00366 0.01279 -0.02135 0.11438 D3 -0.01476 -0.00092 0.00225 0.00118 0.00391 D4 0.00367 -0.00003 -0.00238 -0.00241 0.00339 D5 0.01384 0.00045 -0.00032 0.00251 0.01327 D6 0.09929 -0.01451 0.01054 0.00938 -0.00885 D7 -0.44385 0.01721 -0.03551 -0.11776 -0.02312 D8 -0.78109 -0.03647 0.05385 -0.13864 0.06522 D9 0.00621 0.01779 0.00050 0.00146 -0.00144 D10 -0.21130 -0.02569 -0.03863 -0.12031 0.03003 D11 0.01717 0.02675 -0.00278 0.00115 0.00095 D12 -0.11209 0.00590 -0.00563 -0.06160 -0.02311 D13 -0.11663 0.00566 0.05364 0.00615 0.01422 D2 D3 D4 D5 D6 D2 0.25669 D3 -0.00044 0.15230 D4 -0.00146 -0.03205 0.13725 D5 0.02988 -0.02107 -0.01603 0.09973 D6 -0.01276 0.00017 -0.00915 0.00786 2.79277 D7 0.22526 -0.08756 -0.03695 -0.02807 -2.74816 D8 0.35085 0.01281 0.00915 -0.02955 0.49488 D9 -0.00226 -0.00129 -0.00397 -0.00133 0.38774 D10 0.14969 0.00662 0.02232 -0.02468 0.07081 D11 0.00632 0.00083 0.00001 -0.00203 0.01277 D12 -0.00516 -0.00054 -0.00239 0.00222 -0.01888 D13 0.04425 0.00167 0.00040 -0.00689 0.00602 D7 D8 D9 D10 D11 D7 4.44842 D8 0.45354 1.76253 D9 -0.36678 -0.13115 0.27474 D10 1.32181 1.00044 0.02398 1.85427 D11 -0.00009 0.02091 0.00413 -0.04729 0.09916 D12 0.03816 0.05050 -0.00747 -0.03584 -0.01389 D13 0.10584 0.26878 0.00461 0.25112 -0.01528 D12 D13 D12 0.19627 D13 -0.07977 0.21619 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.30807 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 73 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05058 0.00000 -0.00002 0.00002 0.00000 2.05058 B2 2.04889 -0.00004 -0.00020 0.00015 -0.00005 2.04885 B3 2.84995 -0.00001 0.00009 -0.00017 -0.00008 2.84986 B4 2.48637 0.00003 0.00005 0.00002 0.00007 2.48644 B5 2.02870 -0.00005 -0.00023 0.00019 -0.00004 2.02866 B6 2.02879 -0.00002 0.00004 -0.00010 -0.00006 2.02873 B7 2.03427 -0.00001 0.00001 -0.00002 -0.00001 2.03426 B8 7.35558 -0.00001 0.00013 0.00015 0.00028 7.35586 B9 6.30874 0.00001 0.00004 0.00002 0.00006 6.30880 B10 2.48704 0.00003 0.00000 0.00006 0.00006 2.48710 B11 2.02883 -0.00004 -0.00026 0.00026 0.00000 2.02883 B12 2.84940 0.00004 -0.00005 0.00016 0.00011 2.84951 B13 2.03428 -0.00001 0.00005 -0.00008 -0.00003 2.03425 B14 2.05039 -0.00002 0.00000 -0.00005 -0.00005 2.05034 B15 2.04869 -0.00003 -0.00011 0.00007 -0.00004 2.04865 A1 1.88058 0.00002 0.00019 -0.00004 0.00015 1.88073 A2 1.92711 -0.00004 -0.00010 -0.00006 -0.00016 1.92694 A3 2.16941 0.00003 0.00002 0.00012 0.00014 2.16955 A4 2.12515 0.00000 0.00003 -0.00003 -0.00001 2.12514 A5 2.12786 -0.00001 -0.00005 -0.00001 -0.00005 2.12781 A6 2.02214 -0.00001 -0.00001 -0.00007 -0.00008 2.02206 A7 1.63723 -0.00005 -0.00002 -0.00001 -0.00003 1.63720 A8 1.38337 -0.00001 -0.00002 0.00004 0.00002 1.38339 A9 1.38281 -0.00005 -0.00002 0.00001 -0.00001 1.38280 A10 1.36254 -0.00001 0.00005 -0.00013 -0.00009 1.36246 A11 2.16946 0.00002 0.00006 0.00005 0.00011 2.16956 A12 2.09021 -0.00001 -0.00005 -0.00006 -0.00010 2.09011 A13 1.91965 0.00003 0.00011 0.00007 0.00018 1.91983 A14 1.92709 -0.00003 -0.00005 -0.00010 -0.00015 1.92693 D1 2.09649 0.00005 0.00007 0.00027 0.00034 2.09683 D2 0.47107 0.00001 -0.00006 0.00010 0.00004 0.47111 D3 -0.04147 -0.00001 -0.00006 -0.00005 -0.00011 -0.04158 D4 3.09290 0.00000 -0.00003 0.00004 0.00001 3.09291 D5 3.08581 0.00000 0.00001 -0.00009 -0.00008 3.08572 D6 1.12334 -0.00001 -0.00005 -0.00010 -0.00014 1.12320 D7 1.15501 -0.00004 -0.00003 -0.00008 -0.00011 1.15489 D8 -0.91694 0.00001 0.00002 0.00015 0.00016 -0.91678 D9 1.28215 0.00001 0.00002 0.00012 0.00014 1.28229 D10 1.15523 -0.00006 -0.00006 -0.00010 -0.00017 1.15506 D11 -1.92822 0.00000 0.00002 -0.00006 -0.00004 -1.92826 D12 -3.73930 0.00006 0.00008 0.00035 0.00043 -3.73887 D13 0.47046 -0.00001 0.00000 0.00011 0.00011 0.47057 Item Value Threshold Pt 78 Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in energy=-9.299766D-08 Optimization completed. -- Optimized point # 78 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0851 -DE/DX = -0.0001 ! ! B2 1.0842 -DE/DX = 0.0 ! ! B3 1.5081 -DE/DX = -0.0002 ! ! B4 1.3158 -DE/DX = -0.0009 ! ! B5 1.0735 -DE/DX = -0.0002 ! ! B6 1.0736 -DE/DX = 0.0001 ! ! B7 1.0765 -DE/DX = 0.0 ! ! B8 3.8926 -DE/DX = 0.0003 ! ! B9 3.3385 -DE/DX = 0.0039 ! ! B10 1.3161 -DE/DX = -0.0013 ! ! B11 1.0736 -DE/DX = -0.0002 ! ! B12 1.5079 -DE/DX = 0.0001 ! ! B13 1.0765 -DE/DX = 0.0 ! ! B14 1.085 -DE/DX = 0.0 ! ! B15 1.0841 -DE/DX = 0.0001 ! ! A1 107.7579 -DE/DX = -0.0002 ! ! A2 110.4057 -DE/DX = -0.0005 ! ! A3 124.3062 -DE/DX = -0.0048 ! ! A4 121.7616 -DE/DX = 0.0003 ! ! A5 121.9142 -DE/DX = -0.0003 ! ! A6 115.8553 -DE/DX = -0.0002 ! ! A7 93.8044 -DE/DX = -0.0008 ! ! A8 79.2625 -DE/DX = -0.0006 ! ! A9 79.2287 -DE/DX = -0.0002 ! ! A10 78.0631 -DE/DX = 0.0006 ! ! A11 124.3069 -DE/DX = -0.0045 ! ! A12 119.7542 -DE/DX = 0.0001 ! ! A13 109.998 -DE/DX = 0.0002 ! ! A14 110.4051 -DE/DX = -0.0003 ! ! D1 120.1397 -DE/DX = 0.0002 ! ! D2 26.9926 -DE/DX = -0.0002 ! ! D3 -2.3825 -DE/DX = -0.0005 ! ! D4 177.2108 -DE/DX = 0.0005 ! ! D5 176.799 -DE/DX = 0.0 ! ! D6 64.3545 -DE/DX = -0.0011 ! ! D7 66.1704 -DE/DX = 0.0011 ! ! D8 -52.5275 -DE/DX = 0.0064 ! ! D9 73.4699 -DE/DX = 0.0 ! ! D10 66.1801 -DE/DX = 0.0002 ! ! D11 -110.4812 -DE/DX = 0.0 ! ! D12 -214.2215 -DE/DX = -0.0002 ! ! D13 26.9615 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.17992 NET REACTION COORDINATE UP TO THIS POINT = 7.78268 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083847( 1) 3 3 H 1 1.080622( 2) 2 107.880( 16) 4 4 C 1 1.507417( 3) 3 110.286( 17) 2 120.281( 30) 0 5 5 C 4 1.317123( 4) 1 124.315( 18) 3 26.720( 31) 0 6 6 H 5 1.069900( 5) 4 121.739( 19) 1 -2.247( 32) 0 7 7 H 5 1.074653( 6) 4 121.899( 20) 1 177.345( 33) 0 8 8 H 4 1.077020( 7) 1 115.884( 21) 5 176.826( 34) 0 9 9 H 5 3.911701( 8) 4 93.454( 22) 1 64.350( 35) 0 10 10 C 5 3.354735( 9) 4 78.988( 23) 1 66.217( 36) 0 11 11 C 10 1.314837( 10) 5 78.987( 24) 4 -52.458( 37) 0 12 12 H 10 1.068868( 11) 5 78.131( 25) 4 73.643( 38) 0 13 13 C 11 1.509117( 12) 10 124.329( 26) 5 66.245( 39) 0 14 14 H 11 1.077275( 13) 10 119.803( 27) 5 -110.506( 40) 0 15 15 H 13 1.086110( 14) 11 110.019( 28) 10 -214.526( 41) 0 16 16 H 13 1.082894( 15) 11 110.244( 29) 10 26.701( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083847 3 1 0 1.028430 0.000000 -0.331778 4 6 0 -0.716275 1.221014 -0.518056 5 6 0 -0.383518 1.866734 -1.616752 6 1 0 0.460411 1.576108 -2.206672 7 1 0 -0.947472 2.709230 -1.973173 8 1 0 -1.582330 1.531089 0.042099 9 1 0 -1.221554 -1.168884 -3.937124 10 6 0 -1.402858 -1.068213 -2.882168 11 6 0 -0.528827 -1.470951 -1.986250 12 1 0 -2.329754 -0.616250 -2.600971 13 6 0 -0.699630 -1.305039 -0.496037 14 1 0 0.402889 -1.907347 -2.305600 15 1 0 -0.264274 -2.152882 0.024790 16 1 0 -1.751441 -1.264551 -0.241645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083847 0.000000 3 H 1.080622 1.749761 0.000000 4 C 1.507417 2.137760 2.137655 0.000000 5 C 2.499134 3.305301 2.670103 1.317123 0.000000 6 H 2.750545 3.677447 2.514357 2.088566 1.069900 7 H 3.482964 4.193209 3.733402 2.094183 1.074653 8 H 2.202221 2.435825 3.049604 1.077020 2.074028 9 H 4.284791 5.297985 4.407634 4.202017 3.911701 10 C 3.378755 4.340319 3.681946 3.361693 3.354735 11 C 2.527557 3.445120 2.706662 3.072035 3.361217 12 H 3.545782 4.402886 4.099561 3.212068 3.304804 13 C 1.561621 2.165327 2.171704 2.526203 3.378767 14 H 3.019285 3.910070 2.815181 3.772861 3.916202 15 H 2.169184 2.413783 2.536361 3.447051 4.343523 16 H 2.173713 2.534475 3.055306 2.706659 3.683351 6 7 8 9 10 6 H 0.000000 7 H 1.822257 0.000000 8 H 3.038386 2.419169 0.000000 9 H 3.654922 4.355685 4.822265 0.000000 10 C 3.304618 3.911869 3.916622 1.075146 0.000000 11 C 3.211191 4.201112 3.773104 2.092135 1.314837 12 H 3.570284 3.655632 3.486478 1.821762 1.068868 13 C 3.545839 4.284589 3.018670 3.483106 2.498847 14 H 3.485335 4.821490 4.612552 2.417854 2.072993 15 H 4.405674 5.300825 3.912700 4.193018 3.305039 16 H 4.101581 4.408570 2.815087 3.734501 2.670660 11 12 13 14 15 11 C 0.000000 12 H 2.086081 0.000000 13 C 1.509117 2.749996 0.000000 14 H 1.077275 3.036694 2.202917 0.000000 15 H 2.139930 3.677236 1.086110 2.436413 0.000000 16 H 2.140334 2.514192 1.082894 3.051923 1.752650 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.88 H2-C1-C4=110.1007 H3-C1-C4=110.2857 C1-C4-C5=124.3146 C4-C5-H6=121.7389 C4-C5-H7=121.8989 H6-C5-H7=116.361 C1-C4-H8=115.884 C5-C4-H8=119.7261 C4-C5-H9= 93.4535 H6-C5-H9= 68.3533 H7-C5-H9=107.411 C4-C5-C10= 78.9877 H6-C5-C10= 78.1147 H7-C5-C10=113.6602 H9-C5-C10= 14.5847 C5-C10-C11= 78.987 C5-C10-H12= 78.1311 C11-C10-H12=121.7833 C10-C11-C13=124.329 C10-C11-H14=119.8026 C13-C11-H14=115.795 C11-C13-H15=110.0194 C11-C13-H16=110.244 H15-C13-H16=107.8104 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743473 1.162333 -0.240791 2 1 0 -1.204090 2.095116 0.063301 3 1 0 -0.767661 1.116767 -1.320182 4 6 0 -1.495983 -0.003330 0.348500 5 6 0 -1.657736 -1.163528 -0.253657 6 1 0 -1.283683 -1.342758 -1.239886 7 1 0 -2.166207 -1.983210 0.220113 8 1 0 -1.871160 0.136318 1.348356 9 1 0 2.167229 -1.981995 -0.219573 10 6 0 1.658331 -1.161948 0.254224 11 6 0 1.495967 -0.004662 -0.348374 12 1 0 1.285080 -1.340798 1.239707 13 6 0 0.742286 1.162896 0.240021 14 1 0 1.870790 0.135432 -1.348575 15 1 0 1.206307 2.096483 -0.064501 16 1 0 0.767049 1.118080 1.321704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8558925 2.9191332 2.0649226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6146168366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688806190 A.U. after 13 cycles Convg = 0.5043D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002426710 -0.000258587 -0.000727294 2 1 0.000346116 0.000537980 0.000819677 3 1 0.002272417 -0.000530634 -0.000860766 4 6 -0.000047335 0.001789498 -0.000576152 5 6 -0.002284472 0.002752283 0.004115318 6 1 0.002205004 -0.000362604 -0.001374600 7 1 0.000369988 -0.000422288 0.000489930 8 1 0.000323488 -0.000134929 -0.000105644 9 1 -0.000204163 -0.000160461 0.000995471 10 6 0.001999375 -0.003782229 -0.003711273 11 6 0.001452744 -0.001549278 0.001307924 12 1 -0.003133750 0.001149329 0.000692400 13 6 0.000834850 -0.000149596 -0.001295969 14 1 -0.000457772 0.000195371 0.000170101 15 1 -0.000549283 0.000424492 -0.000479373 16 1 -0.000700497 0.000501651 0.000540250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115318 RMS 0.001513750 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000820( 1) 3 H 1 0.002427( 2) 2 -0.000709( 16) 4 C 1 0.000031( 3) 3 0.000745( 17) 2 -0.001049( 30) 0 5 C 4 -0.002016( 4) 1 -0.001310( 18) 3 -0.001811( 31) 0 6 H 5 0.002596( 5) 4 0.000381( 19) 1 -0.000570( 32) 0 7 H 5 -0.000688( 6) 4 -0.000380( 20) 1 0.000375( 33) 0 8 H 4 -0.000354( 7) 1 -0.000163( 21) 5 0.000088( 34) 0 9 H 5 -0.000422( 8) 4 -0.006926( 22) 1 0.000356( 35) 0 10 C 5 0.004024( 9) 4 0.007493( 23) 1 -0.002233( 36) 0 11 C 10 0.000728( 10) 5 0.000254( 24) 4 0.001676( 37) 0 12 H 10 0.003386( 11) 5 0.000788( 25) 4 0.000151( 38) 0 13 C 11 -0.001087( 12) 10 -0.001901( 26) 5 -0.002399( 39) 0 14 H 11 -0.000525( 13) 10 0.000030( 27) 5 -0.000031( 40) 0 15 H 13 -0.000781( 14) 11 -0.000212( 28) 10 -0.000580( 41) 0 16 H 13 0.000826( 15) 11 0.000833( 29) 10 -0.000828( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007492864 RMS 0.002075299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 79 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37685 B2 0.00561 0.36398 B3 0.01203 0.00970 0.49920 B4 0.00191 -0.01887 0.07267 0.76975 B5 -0.00042 -0.00823 -0.00039 -0.00815 0.38714 B6 0.00049 0.00205 0.00202 0.01619 0.00850 B7 0.00107 0.00081 0.00865 0.00737 0.00256 B8 -0.00082 -0.00033 0.00293 0.00881 0.00239 B9 0.00883 0.03562 -0.05320 -0.05539 0.01865 B10 -0.00159 -0.00947 -0.00975 0.02056 -0.00974 B11 -0.00292 -0.01230 -0.00466 -0.01517 -0.01772 B12 -0.00911 -0.01237 -0.02067 -0.00847 -0.02157 B13 0.00077 0.00265 0.00156 0.00654 0.00429 B14 0.01070 0.00403 -0.00956 0.00125 0.00288 B15 -0.00272 -0.00458 0.00069 -0.01055 -0.00385 A1 0.00586 0.02082 -0.02305 -0.02311 -0.00299 A2 -0.00847 0.01810 0.01118 0.00246 0.01310 A3 0.01700 -0.03837 0.09766 0.23690 -0.02834 A4 -0.00005 -0.00035 -0.00211 0.01453 0.00105 A5 0.00186 -0.00120 0.01055 0.01013 -0.02193 A6 -0.00089 0.00536 0.04124 -0.04239 -0.00419 A7 0.00783 0.02627 0.00786 0.04027 0.03708 A8 0.03873 0.03558 -0.10404 0.02006 0.03728 A9 0.02075 0.08752 -0.18631 -0.15996 0.06808 A10 0.00226 0.00859 0.00534 0.00241 0.00842 A11 -0.00443 -0.02602 -0.06535 0.04645 -0.01613 A12 0.00150 -0.00018 -0.00122 0.00057 0.00247 A13 0.00114 -0.00671 0.02220 0.01014 -0.00659 A14 -0.00406 0.00242 0.00199 0.01005 0.00246 D1 0.00035 -0.01269 0.01822 -0.04385 -0.01917 D2 -0.01081 0.00404 0.00621 -0.05870 -0.01454 D3 -0.00040 -0.00078 -0.00920 0.00279 0.00755 D4 0.00064 -0.00021 0.00441 -0.00175 -0.00426 D5 -0.00059 -0.00040 -0.00258 0.01403 0.00292 D6 0.00319 0.00124 0.00493 0.02355 -0.00591 D7 0.01594 0.05712 0.00538 -0.10040 0.02743 D8 0.00389 0.04186 0.05088 -0.20779 0.01066 D9 -0.00204 -0.00072 -0.00117 0.00941 -0.00076 D10 0.01663 0.05403 -0.06734 -0.21063 0.03188 D11 0.00160 0.00013 0.00195 -0.00319 0.00032 D12 0.00570 -0.00840 0.03691 0.03051 -0.01360 D13 -0.00106 0.00516 0.00436 -0.04556 0.00292 B6 B7 B8 B9 B10 B6 0.39311 B7 0.00102 0.38809 B8 0.00007 -0.00252 0.17078 B9 -0.01171 -0.00102 -0.11840 0.35977 B10 0.01219 0.00396 0.00881 -0.01814 0.73964 B11 0.00598 0.00240 0.00779 0.03683 -0.00480 B12 0.00315 0.00124 0.00560 -0.04897 0.06241 B13 -0.00096 -0.00149 -0.00417 -0.00437 0.01103 B14 -0.00025 -0.00008 -0.00210 0.00382 0.00414 B15 0.00148 0.00086 0.00298 0.01741 -0.00498 A1 0.00041 0.00254 -0.00081 -0.01789 -0.00184 A2 -0.00277 0.00744 -0.00155 -0.01953 0.01258 A3 0.01510 -0.02309 0.01835 -0.04428 0.07228 A4 -0.02132 0.00401 -0.00422 0.00037 -0.01612 A5 0.00042 -0.00307 -0.00461 0.00971 -0.02087 A6 -0.00043 0.00061 -0.00059 -0.00424 -0.00311 A7 -0.01086 0.00641 1.24339 -0.82817 0.09361 A8 -0.01402 -0.01162 -1.23667 1.56755 -0.14991 A9 -0.02168 -0.00935 0.00738 0.81446 0.06515 A10 -0.00158 0.00036 -0.00088 0.03019 -0.01020 A11 0.00850 0.00137 0.02087 -0.00958 0.26447 A12 -0.00074 0.00030 -0.00227 0.00717 0.03824 A13 0.00104 0.00097 -0.00079 -0.02263 -0.01097 A14 0.00006 -0.00113 -0.00051 -0.02415 0.01907 D1 0.00350 0.00081 0.00400 -0.00604 0.02296 D2 0.00230 -0.00041 0.00112 0.03299 -0.03053 D3 0.00952 0.00069 0.00420 -0.03151 0.00065 D4 -0.00811 -0.00076 -0.00132 0.02453 0.00402 D5 -0.00110 0.00547 0.00004 -0.00559 0.00678 D6 -0.00628 -0.00654 -0.14011 0.13165 0.09358 D7 -0.00706 0.00399 0.13193 0.32475 -0.26644 D8 -0.00867 0.00314 -0.01606 0.16460 -0.19449 D9 0.00081 -0.00076 -0.00298 -0.00305 0.04135 D10 -0.01469 -0.00081 0.00352 0.45842 -0.06543 D11 -0.00066 0.00049 0.00615 -0.00578 -0.00072 D12 0.00196 0.00079 0.00152 -0.00790 -0.04734 D13 -0.00077 0.00112 -0.00226 0.02769 -0.01485 B11 B12 B13 B14 B15 B11 0.37484 B12 -0.02620 0.51492 B13 0.00531 0.01134 0.38531 B14 0.00297 0.00321 0.00046 0.38378 B15 -0.00536 0.00246 0.00135 0.00387 0.37004 A1 -0.00483 0.03453 0.00037 -0.00433 -0.00074 A2 0.01114 0.00116 -0.00146 -0.00436 0.00257 A3 -0.00074 -0.10279 0.00787 0.01404 -0.01298 A4 0.00020 0.00364 -0.00122 -0.00080 -0.00277 A5 -0.00111 0.00353 -0.00044 -0.00039 0.00089 A6 0.00275 0.00005 -0.00068 -0.00070 0.00243 A7 0.05299 0.03818 0.01171 -0.00009 0.00173 A8 0.04660 -0.28032 -0.03040 0.01016 0.04163 A9 0.12341 -0.15346 -0.03182 0.03243 0.04575 A10 -0.00396 0.01257 -0.00381 0.00016 0.00271 A11 -0.00438 0.01612 -0.01791 0.03540 -0.02712 A12 0.00570 -0.04205 0.00145 0.00084 -0.00341 A13 -0.01138 0.05270 0.00046 0.00058 -0.01340 A14 0.00925 0.04203 0.00388 -0.01390 0.00150 D1 -0.02329 0.03579 0.00518 0.00672 -0.00434 D2 -0.01427 0.03914 0.00144 0.00066 -0.00060 D3 -0.00431 -0.00967 -0.00064 -0.00044 -0.00209 D4 0.00169 0.00388 -0.00092 0.00017 -0.00170 D5 0.00440 -0.00311 -0.00069 0.00060 -0.00014 D6 -0.06271 0.01522 -0.01186 0.00166 0.00544 D7 0.10789 -0.08773 0.00103 -0.00539 0.02654 D8 -0.03080 0.09210 -0.01283 -0.02121 0.02708 D9 -0.00329 -0.00501 0.00378 0.00113 -0.00077 D10 0.04861 -0.00928 -0.00867 0.00412 0.04548 D11 -0.00188 -0.00607 -0.00554 -0.00059 0.00027 D12 -0.02256 -0.01173 0.00547 0.00412 0.00799 D13 0.00433 0.01387 -0.00339 -0.01333 -0.00210 A1 A2 A3 A4 A5 A1 0.26651 A2 0.10370 0.30455 A3 -0.10657 0.06115 1.21513 A4 -0.00173 -0.00083 -0.02895 0.26914 A5 -0.00523 -0.00760 0.01972 0.09661 0.26826 A6 0.00425 0.02367 0.13732 -0.02078 0.00762 A7 0.01432 0.01478 0.15337 0.00135 -0.01355 A8 -0.16183 -0.06663 0.39226 -0.00761 0.01438 A9 -0.12008 -0.06845 0.14333 -0.01822 -0.01125 A10 -0.00524 -0.00061 0.02985 -0.00682 -0.00083 A11 -0.05075 0.08360 0.48592 -0.01058 -0.01464 A12 -0.00169 0.00179 0.01054 -0.00098 0.00046 A13 0.00640 -0.01174 -0.02590 0.00053 -0.00044 A14 -0.00757 0.01735 0.07442 -0.00088 -0.00265 D1 -0.01873 -0.06978 -0.11130 -0.00107 0.00649 D2 0.05426 -0.05488 -0.26421 -0.00054 0.00231 D3 0.00427 0.00028 -0.02600 -0.01078 -0.04743 D4 -0.00501 -0.00334 -0.00561 0.04704 0.01665 D5 0.00279 -0.00662 -0.00821 -0.00477 0.00357 D6 -0.01084 0.00758 0.01260 0.00653 -0.00050 D7 -0.01633 -0.13799 -0.24296 -0.03151 0.02704 D8 0.06970 -0.15560 -0.86180 0.01032 0.01856 D9 -0.00045 -0.00029 0.00876 -0.00207 -0.00100 D10 -0.02149 -0.11681 -0.46545 -0.01069 0.00590 D11 0.00201 -0.00305 -0.01195 0.00138 0.00071 D12 -0.00118 -0.00618 0.02889 0.00020 0.00060 D13 0.01671 -0.01679 -0.17666 0.00121 0.00217 A6 A7 A8 A9 A10 A6 0.29802 A7 -0.00879 13.05337 A8 0.00310 -13.28032 17.31405 A9 -0.01538 -0.36218 3.70958 4.18069 A10 -0.00110 -0.06218 0.08962 0.06773 0.19777 A11 -0.00656 0.24929 0.06104 0.57332 0.02699 A12 0.00059 -0.01418 0.03163 0.01002 -0.00618 A13 0.00086 0.01710 -0.11764 -0.16468 -0.00341 A14 -0.00085 0.01107 -0.07570 -0.04963 0.00088 D1 -0.00106 0.02317 -0.20189 0.01429 0.00013 D2 0.00133 0.01786 -0.16670 0.00905 -0.00397 D3 -0.00856 -0.00698 0.04463 -0.00698 -0.00851 D4 -0.00465 0.01488 -0.03818 0.04477 -0.00583 D5 -0.02678 0.00473 -0.00857 -0.01347 0.00167 D6 0.00129 -0.98504 1.10845 -0.03306 0.11579 D7 -0.00370 0.79108 0.85186 1.80787 -0.10143 D8 0.00717 -0.00179 0.06195 0.15294 0.01908 D9 0.00068 -0.11168 0.16009 0.00505 -0.00107 D10 -0.00460 -0.23369 1.97899 2.04806 -0.01178 D11 -0.00004 -0.04290 0.03857 -0.00790 -0.02784 D12 0.00238 0.00265 -0.00457 -0.20165 -0.00238 D13 -0.00038 0.01099 -0.01858 0.04548 0.00367 A11 A12 A13 A14 D1 A11 1.14225 A12 0.14970 0.29841 A13 -0.03483 0.00460 0.27272 A14 0.05255 -0.02166 0.08189 0.27690 D1 0.01419 0.00077 -0.00139 -0.00174 0.21184 D2 -0.17078 -0.00366 0.01279 -0.02135 0.11438 D3 -0.01476 -0.00092 0.00225 0.00118 0.00391 D4 0.00367 -0.00003 -0.00238 -0.00241 0.00339 D5 0.01384 0.00045 -0.00032 0.00251 0.01327 D6 0.09929 -0.01451 0.01054 0.00938 -0.00885 D7 -0.44385 0.01721 -0.03551 -0.11776 -0.02312 D8 -0.78109 -0.03647 0.05385 -0.13864 0.06522 D9 0.00621 0.01779 0.00050 0.00146 -0.00144 D10 -0.21130 -0.02569 -0.03863 -0.12031 0.03003 D11 0.01717 0.02675 -0.00278 0.00115 0.00095 D12 -0.11209 0.00590 -0.00563 -0.06160 -0.02311 D13 -0.11663 0.00566 0.05364 0.00615 0.01422 D2 D3 D4 D5 D6 D2 0.25669 D3 -0.00044 0.15230 D4 -0.00146 -0.03205 0.13725 D5 0.02988 -0.02107 -0.01603 0.09973 D6 -0.01276 0.00017 -0.00915 0.00786 2.79277 D7 0.22526 -0.08756 -0.03695 -0.02807 -2.74816 D8 0.35085 0.01281 0.00915 -0.02955 0.49488 D9 -0.00226 -0.00129 -0.00397 -0.00133 0.38774 D10 0.14969 0.00662 0.02232 -0.02468 0.07081 D11 0.00632 0.00083 0.00001 -0.00203 0.01277 D12 -0.00516 -0.00054 -0.00239 0.00222 -0.01888 D13 0.04425 0.00167 0.00040 -0.00689 0.00602 D7 D8 D9 D10 D11 D7 4.44842 D8 0.45354 1.76253 D9 -0.36678 -0.13115 0.27474 D10 1.32181 1.00044 0.02398 1.85427 D11 -0.00009 0.02091 0.00413 -0.04729 0.09916 D12 0.03816 0.05050 -0.00747 -0.03584 -0.01389 D13 0.10584 0.26878 0.00461 0.25112 -0.01528 D12 D13 D12 0.19627 D13 -0.07977 0.21619 ANGLE THETA= 85.97244 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 70 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04817 0.00087 0.00000 0.00235 0.00235 2.05053 B2 2.04208 0.00252 0.00000 0.00705 0.00705 2.04913 B3 2.84861 0.00015 0.00000 0.00021 0.00021 2.84881 B4 2.48900 -0.00075 0.00000 -0.00199 -0.00199 2.48701 B5 2.02182 0.00285 0.00000 0.00738 0.00738 2.02920 B6 2.03080 -0.00078 0.00000 -0.00223 -0.00223 2.02857 B7 2.03527 -0.00038 0.00000 -0.00095 -0.00095 2.03433 B8 7.39204 -0.00032 0.00000 -0.00061 -0.00061 7.39143 B9 6.33953 0.00106 0.00000 0.00044 0.00044 6.33997 B10 2.48468 0.00059 0.00000 0.00208 0.00208 2.48676 B11 2.01987 0.00361 0.00000 0.00960 0.00960 2.02947 B12 2.85182 -0.00040 0.00000 -0.00111 -0.00111 2.85071 B13 2.03575 -0.00062 0.00000 -0.00162 -0.00162 2.03413 B14 2.05245 -0.00075 0.00000 -0.00209 -0.00209 2.05036 B15 2.04637 0.00087 0.00000 0.00245 0.00245 2.04883 A1 1.88286 -0.00034 0.00000 -0.00194 -0.00194 1.88092 A2 1.92485 0.00038 0.00000 0.00139 0.00139 1.92624 A3 2.16970 0.00006 0.00000 0.00097 0.00097 2.17067 A4 2.12474 0.00014 0.00000 0.00035 0.00035 2.12510 A5 2.12754 0.00005 0.00000 0.00030 0.00030 2.12784 A6 2.02256 -0.00018 0.00000 -0.00110 -0.00110 2.02146 A7 1.63107 -0.00089 0.00000 -0.00003 -0.00003 1.63104 A8 1.37860 0.00043 0.00000 0.00045 0.00045 1.37905 A9 1.37858 -0.00011 0.00000 -0.00016 -0.00016 1.37843 A10 1.36364 0.00014 0.00000 0.00008 0.00008 1.36373 A11 2.16995 0.00004 0.00000 0.00050 0.00050 2.17045 A12 2.09095 -0.00019 0.00000 -0.00107 -0.00107 2.08988 A13 1.92020 -0.00015 0.00000 -0.00047 -0.00047 1.91973 A14 1.92412 0.00052 0.00000 0.00197 0.00197 1.92609 D1 2.09929 -0.00045 0.00000 -0.00147 -0.00147 2.09782 D2 0.46636 -0.00053 0.00000 -0.00067 -0.00067 0.46569 D3 -0.03921 -0.00021 0.00000 -0.00131 -0.00131 -0.04052 D4 3.09525 -0.00004 0.00000 -0.00092 -0.00092 3.09433 D5 3.08620 -0.00003 0.00000 -0.00019 -0.00019 3.08601 D6 1.12311 -0.00009 0.00000 -0.00068 -0.00068 1.12243 D7 1.15571 -0.00040 0.00000 -0.00078 -0.00078 1.15493 D8 -0.91557 0.00022 0.00000 0.00085 0.00085 -0.91472 D9 1.28532 0.00002 0.00000 0.00030 0.00030 1.28562 D10 1.15619 -0.00049 0.00000 -0.00112 -0.00112 1.15507 D11 -1.92869 -0.00004 0.00000 -0.00058 -0.00058 -1.92926 D12 -3.74418 -0.00029 0.00000 0.00008 0.00008 -3.74410 D13 0.46602 -0.00035 0.00000 -0.00095 -0.00095 0.46507 Item Value Threshold Pt 79 Converged? Maximum Force 0.003612 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.009600 0.001800 NO RMS Displacement 0.002460 0.001200 NO Predicted change in energy=-4.784670D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085091( 1) 3 3 H 1 1.084352( 2) 2 107.769( 16) 4 4 C 1 1.507526( 3) 3 110.365( 17) 2 120.196( 30) 0 5 5 C 4 1.316070( 4) 1 124.370( 18) 3 26.682( 31) 0 6 6 H 5 1.073805( 5) 4 121.759( 19) 1 -2.321( 32) 0 7 7 H 5 1.073473( 6) 4 121.916( 20) 1 177.292( 33) 0 8 8 H 4 1.076519( 7) 1 115.821( 21) 5 176.815( 34) 0 9 9 H 5 3.911377( 8) 4 93.452( 22) 1 64.311( 35) 0 10 10 C 5 3.354968( 9) 4 79.014( 23) 1 66.173( 36) 0 11 11 C 10 1.315937( 10) 5 78.978( 24) 4 -52.409( 37) 0 12 12 H 10 1.073948( 11) 5 78.136( 25) 4 73.660( 38) 0 13 13 C 11 1.508533( 12) 10 124.357( 26) 5 66.181( 39) 0 14 14 H 11 1.076416( 13) 10 119.741( 27) 5 -110.539( 40) 0 15 15 H 13 1.085005( 14) 11 109.993( 28) 10 -214.521( 41) 0 16 16 H 13 1.084193( 15) 11 110.357( 29) 10 26.646( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085091 3 1 0 1.032623 0.000000 -0.330922 4 6 0 -0.716527 1.221522 -0.516823 5 6 0 -0.383630 1.870140 -1.612502 6 1 0 0.465136 1.582262 -2.203923 7 1 0 -0.948020 2.711369 -1.967667 8 1 0 -1.583403 1.528480 0.042816 9 1 0 -1.211971 -1.161134 -3.941470 10 6 0 -1.394596 -1.063471 -2.888309 11 6 0 -0.521318 -1.467156 -1.990471 12 1 0 -2.327419 -0.612092 -2.606418 13 6 0 -0.694808 -1.304507 -0.500801 14 1 0 0.410745 -1.900973 -2.309428 15 1 0 -0.259635 -2.152213 0.018098 16 1 0 -1.747846 -1.264483 -0.245878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085091 0.000000 3 H 1.084352 1.752542 0.000000 4 C 1.507526 2.138143 2.141542 0.000000 5 C 2.498952 3.304786 2.673134 1.316070 0.000000 6 H 2.752668 3.679337 2.516690 2.091116 1.073805 7 H 3.481663 4.191610 3.735425 2.092410 1.073473 8 H 2.201193 2.435109 3.052790 1.076519 2.072743 9 H 4.283958 5.299380 4.407096 4.201277 3.911377 10 C 3.379082 4.343245 3.682742 3.362279 3.354968 11 C 2.527112 3.447231 2.705805 3.072253 3.361453 12 H 3.547527 4.406674 4.103952 3.213023 3.305701 13 C 1.560545 2.167845 2.171317 2.526174 3.378032 14 H 3.019250 3.912182 2.813346 3.772818 3.916381 15 H 2.167893 2.416176 2.534515 3.446299 4.342068 16 H 2.171252 2.534829 3.055676 2.705041 3.681658 6 7 8 9 10 6 H 0.000000 7 H 1.824201 0.000000 8 H 3.040928 2.417640 0.000000 9 H 3.654858 4.354521 4.821465 0.000000 10 C 3.305585 3.911065 3.917314 1.073331 0.000000 11 C 3.212103 4.200318 3.773078 2.092140 1.315937 12 H 3.574291 3.654605 3.486265 1.824291 1.073948 13 C 3.546764 4.282882 3.018433 3.482272 2.499599 14 H 3.485258 4.820451 4.612031 2.417464 2.072623 15 H 4.405562 5.298260 3.911582 4.191343 3.304647 16 H 4.103070 4.405868 2.812654 3.735671 2.673505 11 12 13 14 15 11 C 0.000000 12 H 2.091059 0.000000 13 C 1.508533 2.752904 0.000000 14 H 1.076416 3.040881 2.202079 0.000000 15 H 2.138254 3.679101 1.085005 2.435140 0.000000 16 H 2.142207 2.516677 1.084193 3.053337 1.752860 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.769 H2-C1-C4=110.0493 H3-C1-C4=110.3651 C1-C4-C5=124.3701 C4-C5-H6=121.759 C4-C5-H7=121.9163 H6-C5-H7=116.3236 C1-C4-H8=115.8209 C5-C4-H8=119.7333 C4-C5-H9= 93.4515 H6-C5-H9= 68.3879 H7-C5-H9=107.396 C4-C5-C10= 79.0136 H6-C5-C10= 78.1306 H7-C5-C10=113.6398 H9-C5-C10= 14.5564 C5-C10-C11= 78.9781 C5-C10-H12= 78.1359 C11-C10-H12=121.7532 C10-C11-C13=124.3574 C10-C11-H14=119.7414 C13-C11-H14=115.8264 C11-C13-H15=109.9927 C11-C13-H16=110.357 H15-C13-H16=107.8152 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743623 1.162082 0.239652 2 1 0 1.207930 2.094880 -0.063216 3 1 0 0.765380 1.118017 1.322891 4 6 0 1.496126 -0.004513 -0.348079 5 6 0 1.657142 -1.163870 0.253590 6 1 0 1.282172 -1.343764 1.243586 7 1 0 2.164472 -1.983136 -0.219444 8 1 0 1.871611 0.135168 -1.347275 9 1 0 -2.167913 -1.980342 0.219053 10 6 0 -1.659252 -1.161922 -0.253697 11 6 0 -1.496150 -0.003206 0.348354 12 1 0 -1.284530 -1.342037 -1.243902 13 6 0 -0.741434 1.163032 -0.239832 14 1 0 -1.871224 0.136881 1.347536 15 1 0 -1.204908 2.095913 0.063744 16 1 0 -0.763323 1.118810 -1.322902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8551993 2.9189453 2.0648539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5876905755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688853916 A.U. after 12 cycles Convg = 0.8822D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830935 0.000086236 -0.000841329 2 1 0.000161870 0.000211021 -0.000071597 3 1 -0.000145239 -0.000105133 -0.000080369 4 6 0.000075100 0.000817546 0.000286233 5 6 0.000764338 0.002031983 0.001706120 6 1 -0.000130141 0.000360421 0.000262371 7 1 -0.000045143 0.000288705 0.000180600 8 1 -0.000021795 -0.000014016 0.000064005 9 1 0.000050353 -0.000303019 -0.000268168 10 6 -0.000625822 -0.002571832 -0.000424568 11 6 -0.000191834 -0.000628742 0.000155204 12 1 0.000231554 -0.000436290 -0.000255969 13 6 -0.000839917 0.000348147 -0.000741017 14 1 0.000112010 -0.000066986 0.000050691 15 1 -0.000262803 -0.000129732 -0.000034009 16 1 0.000036534 0.000111691 0.000011801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571832 RMS 0.000643124 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000072( 1) 3 H 1 -0.000114( 2) 2 -0.000332( 16) 4 C 1 -0.000093( 3) 3 0.000009( 17) 2 -0.000412( 30) 0 5 C 4 -0.001254( 4) 1 -0.003762( 18) 3 -0.000777( 31) 0 6 H 5 -0.000344( 5) 4 0.000256( 19) 1 -0.000492( 32) 0 7 H 5 0.000190( 6) 4 -0.000287( 20) 1 0.000428( 33) 0 8 H 4 0.000047( 7) 1 -0.000098( 21) 5 0.000029( 34) 0 9 H 5 0.000384( 8) 4 0.000471( 22) 1 -0.000900( 35) 0 10 C 5 0.003885( 9) 4 -0.000230( 23) 1 0.000852( 36) 0 11 C 10 -0.001029( 10) 5 0.001124( 24) 4 0.004837( 37) 0 12 H 10 -0.000452( 11) 5 0.000656( 25) 4 0.000065( 38) 0 13 C 11 -0.000595( 12) 10 -0.003507( 26) 5 0.000005( 39) 0 14 H 11 0.000109( 13) 10 0.000177( 27) 5 -0.000024( 40) 0 15 H 13 -0.000020( 14) 11 -0.000023( 28) 10 -0.000567( 41) 0 16 H 13 -0.000029( 15) 11 0.000064( 29) 10 -0.000212( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004837424 RMS 0.001326029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 79 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37684 B2 0.00656 0.36932 B3 0.01190 0.00947 0.49916 B4 0.00648 -0.00727 0.07350 0.75916 B5 0.00130 -0.00036 -0.00056 0.00437 0.39814 B6 -0.00034 -0.00117 0.00202 0.01292 0.00423 B7 0.00074 -0.00052 0.00866 0.00581 0.00076 B8 -0.00168 -0.00354 0.00292 0.00595 -0.00181 B9 0.00132 0.01535 -0.05439 -0.04368 -0.00408 B10 0.00125 0.00016 -0.00957 0.02538 0.00239 B11 -0.00035 -0.00114 -0.00483 0.00068 -0.00235 B12 -0.00362 0.00203 -0.01973 -0.01903 -0.00571 B13 0.00004 -0.00003 0.00154 0.00436 0.00081 B14 0.01048 0.00259 -0.00948 -0.00232 0.00071 B15 -0.00220 -0.00224 0.00064 -0.00694 -0.00059 A1 0.00638 0.02184 -0.02291 -0.02580 -0.00212 A2 -0.01039 0.01368 0.01077 0.00904 0.00865 A3 0.02311 -0.01909 0.09826 0.24048 -0.00483 A4 0.00004 0.00002 -0.00211 0.01505 0.00156 A5 0.00185 -0.00133 0.01057 0.00966 -0.02214 A6 -0.00128 0.00422 0.04119 -0.04215 -0.00552 A7 -0.00180 -0.00797 0.00745 0.01656 -0.00687 A8 0.03547 0.03509 -0.10570 0.06434 0.04235 A9 0.00135 0.03379 -0.18922 -0.13597 0.00692 A10 0.00116 0.00574 0.00515 0.00470 0.00530 A11 -0.00085 -0.01454 -0.06503 0.04942 -0.00203 A12 0.00104 -0.00158 -0.00127 0.00050 0.00077 A13 0.00278 -0.00245 0.02248 0.00677 -0.00193 A14 -0.00516 0.00024 0.00171 0.01560 0.00057 D1 0.00410 -0.00320 0.01891 -0.05259 -0.00894 D2 -0.00801 0.01054 0.00680 -0.06809 -0.00798 D3 0.00034 0.00114 -0.00907 0.00131 0.00966 D4 0.00063 -0.00029 0.00442 -0.00201 -0.00438 D5 -0.00071 -0.00066 -0.00261 0.01451 0.00267 D6 0.00409 0.00507 0.00488 0.02865 -0.00068 D7 0.00845 0.03340 0.00466 -0.10520 -0.00154 D8 -0.00002 0.02779 0.05073 -0.21823 -0.00750 D9 -0.00179 0.00006 -0.00114 0.00948 0.00018 D10 0.00717 0.02566 -0.06847 -0.20904 -0.00183 D11 0.00153 -0.00007 0.00194 -0.00312 0.00009 D12 0.00946 0.00181 0.03750 0.02494 -0.00211 D13 -0.00158 0.00308 0.00437 -0.04795 0.00012 B6 B7 B8 B9 B10 B6 0.39466 B7 0.00168 0.38837 B8 0.00158 -0.00187 0.17224 B9 -0.00529 0.00196 -0.11262 0.34989 B10 0.00806 0.00216 0.00487 -0.02962 0.74976 B11 0.00013 -0.00008 0.00204 0.00754 0.01155 B12 -0.00118 -0.00080 0.00175 -0.03846 0.06956 B13 0.00028 -0.00096 -0.00298 0.00011 0.00784 B14 0.00066 0.00029 -0.00119 0.00996 0.00135 B15 0.00022 0.00033 0.00174 0.01083 -0.00143 A1 0.00030 0.00247 -0.00086 -0.01411 -0.00222 A2 -0.00179 0.00794 -0.00075 -0.02796 0.01189 A3 0.00747 -0.02648 0.01116 -0.05781 0.08983 A4 -0.02151 0.00393 -0.00441 -0.00058 -0.01558 A5 0.00052 -0.00303 -0.00452 0.01048 -0.02118 A6 -0.00002 0.00079 -0.00021 -0.00415 -0.00395 A7 0.00450 0.01307 1.25815 -0.77714 0.05467 A8 -0.01844 -0.01318 -1.24159 1.49880 -0.13041 A9 -0.00393 -0.00117 0.02352 0.79926 0.03154 A10 -0.00074 0.00075 -0.00014 0.02780 -0.01152 A11 0.00387 -0.00068 0.01649 -0.01893 0.27529 A12 -0.00020 0.00054 -0.00176 0.00787 0.03704 A13 -0.00022 0.00037 -0.00190 -0.01913 -0.00897 A14 0.00030 -0.00097 -0.00038 -0.03191 0.01977 D1 0.00083 -0.00047 0.00167 0.00366 0.02687 D2 0.00083 -0.00116 -0.00009 0.04494 -0.02939 D3 0.00895 0.00042 0.00370 -0.03001 0.00158 D4 -0.00806 -0.00074 -0.00126 0.02497 0.00384 D5 -0.00105 0.00549 0.00008 -0.00622 0.00678 D6 -0.00825 -0.00738 -0.14204 0.12213 0.09904 D7 0.00238 0.00817 0.14082 0.34201 -0.28820 D8 -0.00228 0.00591 -0.00991 0.18665 -0.21081 D9 0.00051 -0.00090 -0.00326 -0.00348 0.04203 D10 -0.00417 0.00392 0.01331 0.46764 -0.08816 D11 -0.00059 0.00053 0.00621 -0.00581 -0.00085 D12 -0.00131 -0.00072 -0.00143 -0.00343 -0.04142 D13 0.00026 0.00156 -0.00125 0.03227 -0.01765 B11 B12 B13 B14 B15 B11 0.39621 B12 -0.00592 0.50483 B13 0.00056 0.00839 0.38629 B14 -0.00013 -0.00119 0.00122 0.38416 B15 -0.00081 0.00705 0.00033 0.00322 0.37101 A1 -0.00386 0.03154 0.00036 -0.00466 -0.00050 A2 0.00569 0.00816 -0.00089 -0.00297 0.00130 A3 0.03057 -0.09558 0.00210 0.00839 -0.00611 A4 0.00091 0.00430 -0.00137 -0.00090 -0.00262 A5 -0.00141 0.00296 -0.00035 -0.00036 0.00083 A6 0.00101 0.00016 -0.00038 -0.00035 0.00204 A7 -0.00668 0.00509 0.02372 0.00974 -0.01119 A8 0.05620 -0.22864 -0.03477 0.01087 0.04328 A9 0.04411 -0.13386 -0.01921 0.04862 0.02800 A10 -0.00793 0.01480 -0.00325 0.00103 0.00181 A11 0.01446 0.02139 -0.02143 0.03204 -0.02300 A12 0.00346 -0.04235 0.00185 0.00126 -0.00391 A13 -0.00544 0.04943 -0.00039 -0.00072 -0.01205 A14 0.00711 0.04819 0.00393 -0.01318 0.00097 D1 -0.01034 0.02706 0.00341 0.00380 -0.00140 D2 -0.00620 0.02918 0.00057 -0.00138 0.00127 D3 -0.00162 -0.01109 -0.00103 -0.00103 -0.00148 D4 0.00150 0.00356 -0.00087 0.00019 -0.00174 D5 0.00409 -0.00259 -0.00066 0.00068 -0.00021 D6 -0.05547 0.02178 -0.01345 0.00059 0.00698 D7 0.06926 -0.09706 0.00817 0.00156 0.01807 D8 -0.05549 0.07769 -0.00782 -0.01718 0.02175 D9 -0.00204 -0.00480 0.00356 0.00090 -0.00049 D10 0.00414 -0.01188 -0.00088 0.01254 0.03565 D11 -0.00219 -0.00602 -0.00549 -0.00053 0.00020 D12 -0.00774 -0.01664 0.00317 0.00103 0.01132 D13 0.00048 0.01075 -0.00256 -0.01274 -0.00293 A1 A2 A3 A4 A5 A1 0.26603 A2 0.10508 0.30090 A3 -0.10815 0.06250 1.24375 A4 -0.00170 -0.00101 -0.02793 0.26916 A5 -0.00528 -0.00741 0.01906 0.09660 0.26826 A6 0.00440 0.02338 0.13611 -0.02084 0.00766 A7 0.01475 0.02022 0.08399 -0.00061 -0.01248 A8 -0.15571 -0.08673 0.43900 -0.00728 0.01463 A9 -0.11103 -0.08758 0.09991 -0.02081 -0.00925 A10 -0.00462 -0.00209 0.02864 -0.00695 -0.00072 A11 -0.05157 0.08402 0.50385 -0.00996 -0.01503 A12 -0.00155 0.00161 0.00865 -0.00106 0.00051 A13 0.00548 -0.00956 -0.02404 0.00073 -0.00060 A14 -0.00657 0.01450 0.07757 -0.00095 -0.00255 D1 -0.02094 -0.06437 -0.10845 -0.00065 0.00612 D2 0.05228 -0.04963 -0.26591 -0.00028 0.00203 D3 0.00386 0.00125 -0.02511 -0.01069 -0.04750 D4 -0.00503 -0.00324 -0.00599 0.04703 0.01665 D5 0.00289 -0.00688 -0.00804 -0.00478 0.00358 D6 -0.01055 0.00586 0.02297 0.00677 -0.00060 D7 -0.01444 -0.13948 -0.27860 -0.03278 0.02785 D8 0.06979 -0.15305 -0.89105 0.00950 0.01900 D9 -0.00053 -0.00020 0.00984 -0.00203 -0.00102 D10 -0.01823 -0.12190 -0.50023 -0.01215 0.00691 D11 0.00204 -0.00312 -0.01213 0.00137 0.00072 D12 -0.00304 -0.00208 0.03605 0.00068 0.00022 D13 0.01661 -0.01603 -0.18189 0.00108 0.00223 A6 A7 A8 A9 A10 A6 0.29805 A7 -0.00532 13.20110 A8 -0.00024 -13.34134 17.25666 A9 -0.01459 -0.21693 3.53632 4.16815 A10 -0.00114 -0.05592 0.07914 0.06307 0.19728 A11 -0.00734 0.20680 0.08781 0.54419 0.02607 A12 0.00067 -0.00938 0.02798 0.01246 -0.00614 A13 0.00091 0.00767 -0.10204 -0.15790 -0.00269 A14 -0.00116 0.01047 -0.08853 -0.06816 -0.00040 D1 -0.00085 0.00389 -0.16558 0.03421 0.00202 D2 0.00173 0.00949 -0.13753 0.03609 -0.00187 D3 -0.00854 -0.01130 0.05160 -0.00411 -0.00820 D4 -0.00463 0.01551 -0.03806 0.04591 -0.00577 D5 -0.02680 0.00493 -0.00987 -0.01494 0.00156 D6 0.00072 -1.00502 1.11217 -0.05892 0.11452 D7 -0.00219 0.87700 0.79484 1.86282 -0.09984 D8 0.00864 0.05992 0.03774 0.21536 0.02182 D9 0.00064 -0.11438 0.16207 0.00358 -0.00110 D10 -0.00334 -0.14131 1.90153 2.08498 -0.01162 D11 -0.00004 -0.04233 0.03795 -0.00787 -0.02785 D12 0.00231 -0.02350 0.02964 -0.19527 -0.00125 D13 -0.00009 0.02132 -0.02109 0.05804 0.00428 A11 A12 A13 A14 D1 A11 1.15344 A12 0.14850 0.29854 A13 -0.03342 0.00453 0.27166 A14 0.05419 -0.02194 0.08379 0.27483 D1 0.01657 0.00072 -0.00417 0.00283 0.20463 D2 -0.17124 -0.00342 0.00968 -0.01725 0.10665 D3 -0.01409 -0.00096 0.00179 0.00202 0.00269 D4 0.00345 0.00000 -0.00248 -0.00236 0.00318 D5 0.01391 0.00043 -0.00016 0.00232 0.01366 D6 0.10554 -0.01525 0.01246 0.00875 -0.00469 D7 -0.46616 0.01957 -0.03794 -0.12151 -0.02695 D8 -0.79898 -0.03444 0.04973 -0.13869 0.05673 D9 0.00689 0.01772 0.00055 0.00161 -0.00138 D10 -0.23348 -0.02348 -0.03896 -0.12690 0.03146 D11 0.01705 0.02676 -0.00276 0.00109 0.00101 D12 -0.10718 0.00553 -0.00728 -0.05779 -0.02773 D13 -0.11980 0.00604 0.05273 0.00639 0.01227 D2 D3 D4 D5 D6 D2 0.24916 D3 -0.00181 0.15210 D4 -0.00162 -0.03209 0.13725 D5 0.03025 -0.02100 -0.01602 0.09971 D6 -0.01021 0.00104 -0.00921 0.00777 2.79522 D7 0.22710 -0.08872 -0.03649 -0.02827 -2.76096 D8 0.34696 0.01093 0.00941 -0.02945 0.48661 D9 -0.00237 -0.00127 -0.00399 -0.00132 0.38815 D10 0.15670 0.00639 0.02290 -0.02514 0.05616 D11 0.00641 0.00084 0.00001 -0.00204 0.01267 D12 -0.01096 -0.00125 -0.00261 0.00253 -0.01406 D13 0.04312 0.00125 0.00044 -0.00685 0.00472 D7 D8 D9 D10 D11 D7 4.49277 D8 0.48976 1.78828 D9 -0.36813 -0.13229 0.27478 D10 1.36529 1.03963 0.02270 1.89333 D11 0.00014 0.02115 0.00413 -0.04712 0.09916 D12 0.02905 0.03921 -0.00724 -0.04106 -0.01388 D13 0.11230 0.27306 0.00440 0.25841 -0.01523 D12 D13 D12 0.19427 D13 -0.08210 0.21687 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 139.73294 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 72 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05053 -0.00004 -0.00023 0.00019 -0.00003 2.05049 B2 2.04913 -0.00028 -0.00067 -0.00008 -0.00075 2.04838 B3 2.84881 0.00009 -0.00002 0.00054 0.00052 2.84933 B4 2.48701 -0.00007 0.00019 -0.00040 -0.00021 2.48680 B5 2.02920 -0.00036 -0.00070 -0.00020 -0.00091 2.02829 B6 2.02857 0.00015 0.00021 0.00014 0.00036 2.02892 B7 2.03433 0.00004 0.00009 -0.00004 0.00005 2.03438 B8 7.39143 0.00015 0.00017 -0.00066 -0.00049 7.39094 B9 6.33997 0.00009 0.00006 -0.00002 0.00004 6.34001 B10 2.48676 -0.00010 -0.00020 0.00001 -0.00019 2.48657 B11 2.02947 -0.00051 -0.00092 -0.00037 -0.00128 2.02819 B12 2.85071 -0.00018 0.00011 -0.00070 -0.00059 2.85012 B13 2.03413 0.00012 0.00016 0.00012 0.00028 2.03441 B14 2.05036 0.00008 0.00020 0.00000 0.00020 2.05056 B15 2.04883 -0.00012 -0.00023 -0.00008 -0.00031 2.04852 A1 1.88092 0.00001 0.00019 -0.00025 -0.00007 1.88086 A2 1.92624 0.00010 -0.00013 0.00053 0.00040 1.92664 A3 2.17067 -0.00011 -0.00009 -0.00041 -0.00050 2.17017 A4 2.12510 0.00002 -0.00003 0.00010 0.00007 2.12517 A5 2.12784 -0.00002 -0.00003 0.00002 -0.00001 2.12783 A6 2.02146 0.00003 0.00010 0.00018 0.00029 2.02174 A7 1.63104 0.00020 -0.00002 0.00010 0.00008 1.63112 A8 1.37905 -0.00003 -0.00006 -0.00004 -0.00010 1.37895 A9 1.37843 0.00012 0.00000 -0.00003 -0.00003 1.37840 A10 1.36373 0.00005 0.00000 0.00032 0.00032 1.36404 A11 2.17045 -0.00008 -0.00004 -0.00025 -0.00029 2.17016 A12 2.08988 0.00004 0.00010 0.00020 0.00030 2.09018 A13 1.91973 -0.00006 0.00004 -0.00041 -0.00037 1.91937 A14 1.92609 0.00009 -0.00019 0.00068 0.00049 1.92658 D1 2.09782 -0.00017 0.00014 -0.00144 -0.00130 2.09652 D2 0.46569 -0.00008 0.00005 -0.00035 -0.00030 0.46539 D3 -0.04052 0.00000 0.00013 0.00014 0.00026 -0.04025 D4 3.09433 -0.00001 0.00009 -0.00023 -0.00014 3.09419 D5 3.08601 0.00003 0.00002 0.00047 0.00049 3.08650 D6 1.12243 0.00003 0.00006 0.00036 0.00042 1.12285 D7 1.15493 0.00009 0.00008 0.00022 0.00029 1.15523 D8 -0.91472 -0.00005 -0.00008 -0.00053 -0.00060 -0.91532 D9 1.28562 -0.00001 -0.00002 -0.00045 -0.00047 1.28515 D10 1.15507 0.00011 0.00011 0.00040 0.00051 1.15558 D11 -1.92926 0.00001 0.00005 0.00003 0.00008 -1.92918 D12 -3.74410 -0.00020 -0.00003 -0.00152 -0.00155 -3.74564 D13 0.46507 0.00001 0.00007 -0.00055 -0.00048 0.46459 Item Value Threshold Pt 79 Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in energy=-1.434321D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085074( 1) 3 3 H 1 1.083955( 2) 2 107.765( 16) 4 4 C 1 1.507802( 3) 3 110.388( 17) 2 120.122( 30) 0 5 5 C 4 1.315957( 4) 1 124.341( 18) 3 26.665( 31) 0 6 6 H 5 1.073324( 5) 4 121.763( 19) 1 -2.306( 32) 0 7 7 H 5 1.073661( 6) 4 121.916( 20) 1 177.284( 33) 0 8 8 H 4 1.076545( 7) 1 115.837( 21) 5 176.843( 34) 0 9 9 H 5 3.911116( 8) 4 93.456( 22) 1 64.335( 35) 0 10 10 C 5 3.354989( 9) 4 79.008( 23) 1 66.190( 36) 0 11 11 C 10 1.315835( 10) 5 78.976( 24) 4 -52.444( 37) 0 12 12 H 10 1.073270( 11) 5 78.154( 25) 4 73.634( 38) 0 13 13 C 11 1.508220( 12) 10 124.341( 26) 5 66.210( 39) 0 14 14 H 11 1.076563( 13) 10 119.759( 27) 5 -110.534( 40) 0 15 15 H 13 1.085112( 14) 11 109.972( 28) 10 -214.610( 41) 0 16 16 H 13 1.084028( 15) 11 110.385( 29) 10 26.619( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085074 3 1 0 1.032266 0.000000 -0.330733 4 6 0 -0.716647 1.222487 -0.515178 5 6 0 -0.383192 1.872266 -1.609866 6 1 0 0.465210 1.584927 -2.201200 7 1 0 -0.947423 2.714112 -1.964387 8 1 0 -1.583381 1.529102 0.044918 9 1 0 -1.212703 -1.155148 -3.942998 10 6 0 -1.395301 -1.059390 -2.889312 11 6 0 -0.521908 -1.464433 -1.992347 12 1 0 -2.327510 -0.608653 -2.606945 13 6 0 -0.695543 -1.304113 -0.502758 14 1 0 0.410202 -1.898076 -2.311900 15 1 0 -0.261548 -2.153551 0.014515 16 1 0 -1.748320 -1.264079 -0.247464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085074 0.000000 3 H 1.083955 1.752165 0.000000 4 C 1.507802 2.137490 2.141773 0.000000 5 C 2.498776 3.303773 2.673029 1.315957 0.000000 6 H 2.752035 3.678044 2.516385 2.090650 1.073324 7 H 3.481785 4.190850 3.735559 2.092464 1.073661 8 H 2.201651 2.434579 3.053012 1.076545 2.072806 9 H 4.283952 5.299672 4.407121 4.201091 3.911116 10 C 3.378949 4.343376 3.682624 3.362149 3.354989 11 C 2.527132 3.447821 2.705731 3.072375 3.361412 12 H 3.547383 4.406673 4.103620 3.213012 3.305979 13 C 1.561171 2.169262 2.171549 2.526719 3.378258 14 H 3.019245 3.912849 2.813304 3.773051 3.916350 15 H 2.169424 2.419150 2.535929 3.447510 4.342880 16 H 2.171579 2.535779 3.055567 2.705371 3.681898 6 7 8 9 10 6 H 0.000000 7 H 1.823916 0.000000 8 H 3.040541 2.417850 0.000000 9 H 3.654758 4.353900 4.821418 0.000000 10 C 3.305663 3.910933 3.917317 1.073669 0.000000 11 C 3.211949 4.200248 3.773384 2.092342 1.315835 12 H 3.574312 3.654899 3.486560 1.823867 1.073270 13 C 3.546632 4.283215 3.019158 3.482082 2.499038 14 H 3.485196 4.820393 4.612431 2.417900 2.072834 15 H 4.406108 5.299115 3.912813 4.190872 3.303754 16 H 4.102881 4.406276 2.813282 3.735736 2.673178 11 12 13 14 15 11 C 0.000000 12 H 2.090524 0.000000 13 C 1.508220 2.752196 0.000000 14 H 1.076563 3.040515 2.201921 0.000000 15 H 2.137794 3.677901 1.085112 2.434896 0.000000 16 H 2.142159 2.516385 1.084028 3.053369 1.752222 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7652 H2-C1-C4=109.979 H3-C1-C4=110.3881 C1-C4-C5=124.3414 C4-C5-H6=121.763 C4-C5-H7=121.9158 H6-C5-H7=116.32 C1-C4-H8=115.8373 C5-C4-H8=119.7468 C4-C5-H9= 93.4564 H6-C5-H9= 68.3934 H7-C5-H9=107.3671 C4-C5-C10= 79.0079 H6-C5-C10= 78.1367 H7-C5-C10=113.6216 H9-C5-C10= 14.5659 C5-C10-C11= 78.9763 C5-C10-H12= 78.154 C11-C10-H12=121.766 C10-C11-C13=124.3407 C10-C11-H14=119.7586 C13-C11-H14=115.827 C11-C13-H15=109.9717 C11-C13-H16=110.3851 H15-C13-H16=107.7622 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743479 1.162223 0.239835 2 1 0 1.208824 2.094449 -0.063140 3 1 0 0.765196 1.118350 1.322684 4 6 0 1.496231 -0.004341 -0.348347 5 6 0 1.657488 -1.163348 0.253687 6 1 0 1.282762 -1.342955 1.243306 7 1 0 2.164760 -1.982932 -0.219288 8 1 0 1.871799 0.135376 -1.347536 9 1 0 -2.167014 -1.981160 0.219099 10 6 0 -1.658897 -1.162044 -0.253799 11 6 0 -1.496072 -0.003539 0.348511 12 1 0 -1.284633 -1.341857 -1.243497 13 6 0 -0.742174 1.162739 -0.239843 14 1 0 -1.871097 0.136513 1.347876 15 1 0 -1.207035 2.095295 0.062996 16 1 0 -0.763890 1.118781 -1.322762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8558864 2.9185542 2.0648620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5869875529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688855741 A.U. after 8 cycles Convg = 0.4508D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378390 0.000025476 -0.000755674 2 1 0.000152960 0.000009175 -0.000053584 3 1 0.000089802 -0.000071219 -0.000200197 4 6 0.000189697 0.000631273 0.000336847 5 6 0.000391191 0.002320361 0.001697465 6 1 0.000148820 0.000261267 0.000066465 7 1 0.000036957 0.000203972 0.000240097 8 1 0.000000331 -0.000056862 0.000048005 9 1 0.000017254 -0.000310607 -0.000028955 10 6 -0.000210432 -0.002724595 -0.000969450 11 6 -0.000088177 -0.000717604 0.000087294 12 1 -0.000199953 -0.000227095 -0.000100195 13 6 -0.000666426 0.000445239 -0.000415800 14 1 0.000013837 0.000001629 0.000064353 15 1 -0.000157778 0.000033758 0.000014160 16 1 -0.000096471 0.000175832 -0.000030833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724595 RMS 0.000645270 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000054( 1) 3 H 1 0.000147( 2) 2 -0.000314( 16) 4 C 1 -0.000020( 3) 3 -0.000194( 17) 2 -0.000018( 30) 0 5 C 4 -0.000991( 4) 1 -0.003755( 18) 3 -0.000603( 31) 0 6 H 5 0.000011( 5) 4 0.000252( 19) 1 -0.000486( 32) 0 7 H 5 0.000061( 6) 4 -0.000292( 20) 1 0.000475( 33) 0 8 H 4 0.000009( 7) 1 -0.000150( 21) 5 -0.000010( 34) 0 9 H 5 0.000254( 8) 4 -0.001038( 22) 1 -0.000852( 35) 0 10 C 5 0.003572( 9) 4 -0.000362( 23) 1 0.000038( 36) 0 11 C 10 -0.000833( 10) 5 -0.000628( 24) 4 0.004877( 37) 0 12 H 10 0.000052( 11) 5 0.000638( 25) 4 0.000019( 38) 0 13 C 11 -0.000252( 12) 10 -0.003617( 26) 5 -0.000823( 39) 0 14 H 11 -0.000008( 13) 10 0.000132( 27) 5 0.000013( 40) 0 15 H 13 -0.000083( 14) 11 0.000140( 28) 10 -0.000234( 41) 0 16 H 13 0.000093( 15) 11 -0.000072( 29) 10 -0.000340( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004876823 RMS 0.001294057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 79 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37641 B2 0.00459 0.36777 B3 0.01363 0.02353 0.49728 B4 0.00564 -0.00149 0.08475 0.76988 B5 -0.00126 -0.00160 0.01826 0.01284 0.39762 B6 0.00073 0.00018 -0.00518 0.01044 0.00561 B7 0.00116 0.00051 0.00627 0.00549 0.00200 B8 -0.00067 -0.00263 -0.00414 0.00316 -0.00102 B9 0.00078 -0.00132 -0.06383 -0.06294 -0.02710 B10 -0.00080 -0.00456 0.00242 0.02736 -0.00324 B11 -0.00401 -0.00311 0.02194 0.01255 -0.00337 B12 -0.00644 -0.00132 -0.00064 -0.01227 -0.00907 B13 0.00084 0.00011 -0.00453 0.00140 0.00062 B14 0.01105 0.00360 -0.01311 -0.00328 0.00185 B15 -0.00301 -0.00223 0.00691 -0.00376 -0.00020 A1 0.00681 0.02531 -0.02336 -0.02302 0.00253 A2 -0.00934 0.01178 0.00107 0.00247 0.00551 A3 0.02024 -0.03702 0.10585 0.22877 -0.02851 A4 -0.00018 -0.00158 -0.00169 0.01387 -0.00057 A5 0.00188 -0.00133 0.01032 0.00954 -0.02215 A6 -0.00113 0.00299 0.03900 -0.04433 -0.00731 A7 0.01039 0.00574 -0.07590 -0.01380 0.00653 A8 0.02432 -0.04130 -0.08176 0.01015 -0.05907 A9 0.00430 -0.02143 -0.25731 -0.21844 -0.07157 A10 0.00127 0.00563 0.00425 0.00415 0.00510 A11 -0.00225 -0.02812 -0.06527 0.03750 -0.02033 A12 0.00123 -0.00224 -0.00330 -0.00110 -0.00023 A13 0.00234 0.00164 0.02921 0.01373 0.00399 A14 -0.00467 -0.00236 -0.00429 0.01031 -0.00330 D1 0.00328 0.00826 0.03462 -0.03468 0.00744 D2 -0.00836 0.01564 0.01372 -0.06016 -0.00069 D3 0.00043 0.00196 -0.00906 0.00203 0.01077 D4 0.00038 0.00014 0.00669 -0.00049 -0.00367 D5 -0.00091 -0.00361 -0.00343 0.01153 -0.00135 D6 0.00229 -0.00435 0.01114 0.02365 -0.01298 D7 0.01258 0.02521 -0.03403 -0.13193 -0.01491 D8 0.00184 0.04127 0.04734 -0.20825 0.01044 D9 -0.00204 -0.00348 -0.00208 0.00593 -0.00464 D10 0.01015 0.00964 -0.10471 -0.24132 -0.02560 D11 0.00166 0.00235 0.00287 -0.00055 0.00340 D12 0.00808 0.00714 0.05252 0.03718 0.00597 D13 -0.00086 0.00223 -0.00189 -0.05186 -0.00139 B6 B7 B8 B9 B10 B6 0.39369 B7 0.00107 0.38807 B8 0.00084 -0.00241 0.17172 B9 0.00278 0.00416 -0.10435 0.37601 B10 0.01092 0.00359 0.00734 -0.04097 0.74295 B11 0.00219 0.00172 0.00327 -0.02504 0.00337 B12 0.00128 0.00080 0.00361 -0.06005 0.06212 B13 -0.00003 -0.00132 -0.00310 0.00777 0.00944 B14 0.00000 -0.00007 -0.00173 0.01375 0.00307 B15 0.00047 0.00068 0.00180 0.00281 -0.00296 A1 -0.00147 0.00187 -0.00261 -0.01645 0.00074 A2 -0.00121 0.00771 0.00011 -0.01395 0.01271 A3 0.01685 -0.02314 0.02021 -0.05242 0.07326 A4 -0.02068 0.00421 -0.00360 0.00022 -0.01700 A5 0.00050 -0.00304 -0.00452 0.01079 -0.02111 A6 0.00051 0.00087 0.00038 -0.00031 -0.00441 A7 -0.00575 0.00623 1.25053 -0.68209 0.08636 A8 0.02121 0.00057 -1.20309 1.53256 -0.19893 A9 0.02133 0.00405 0.05057 0.93289 0.00297 A10 -0.00072 0.00072 -0.00010 0.02903 -0.01139 A11 0.01074 0.00152 0.02329 -0.00718 0.26421 A12 0.00005 0.00054 -0.00145 0.01101 0.03700 A13 -0.00202 0.00008 -0.00389 -0.03118 -0.00727 A14 0.00138 -0.00088 0.00087 -0.02205 0.01910 D1 -0.00435 -0.00147 -0.00393 -0.02610 0.03241 D2 -0.00148 -0.00161 -0.00258 0.03180 -0.02690 D3 0.00853 0.00029 0.00329 -0.03072 0.00225 D4 -0.00818 -0.00068 -0.00146 0.02171 0.00364 D5 0.00041 0.00593 0.00155 -0.00269 0.00457 D6 -0.00324 -0.00550 -0.13727 0.12206 0.08978 D7 0.00499 0.00737 0.14458 0.39840 -0.28542 D8 -0.00924 0.00353 -0.01669 0.17964 -0.19893 D9 0.00227 -0.00037 -0.00150 0.00071 0.03936 D10 0.00250 0.00452 0.02101 0.52750 -0.09240 D11 -0.00178 0.00018 0.00501 -0.00904 0.00091 D12 -0.00341 -0.00076 -0.00396 -0.02712 -0.04073 D13 0.00044 0.00135 -0.00088 0.04099 -0.01680 B11 B12 B13 B14 B15 B11 0.39435 B12 -0.01098 0.49860 B13 0.00038 0.00911 0.38647 B14 0.00154 0.00050 0.00092 0.38375 B15 -0.00035 0.00649 0.00008 0.00349 0.37133 A1 0.00275 0.03625 -0.00114 -0.00556 0.00105 A2 0.00137 0.00648 0.00032 -0.00292 -0.00005 A3 -0.00320 -0.12040 0.00964 0.01324 -0.01384 A4 -0.00212 0.00211 -0.00069 -0.00048 -0.00333 A5 -0.00142 0.00299 -0.00035 -0.00037 0.00082 A6 -0.00150 -0.00130 0.00024 -0.00014 0.00137 A7 0.01360 0.03105 0.02097 0.00262 -0.00917 A8 -0.08831 -0.33365 -0.00229 0.03120 0.00992 A9 -0.06644 -0.20206 0.00760 0.05956 -0.00041 A10 -0.00821 0.01473 -0.00316 0.00102 0.00171 A11 -0.01155 0.00313 -0.01548 0.03546 -0.02915 A12 0.00206 -0.04305 0.00221 0.00133 -0.00430 A13 0.00287 0.05433 -0.00244 -0.00146 -0.00986 A14 0.00170 0.04522 0.00530 -0.01279 -0.00051 D1 0.01272 0.04107 -0.00222 0.00160 0.00458 D2 0.00406 0.03542 -0.00193 -0.00237 0.00393 D3 -0.00004 -0.00999 -0.00139 -0.00124 -0.00111 D4 0.00249 0.00394 -0.00115 0.00018 -0.00143 D5 -0.00160 -0.00649 0.00066 0.00139 -0.00159 D6 -0.07304 0.00855 -0.00958 0.00324 0.00304 D7 0.05083 -0.10460 0.01326 0.00193 0.01242 D8 -0.02994 0.09614 -0.01358 -0.02073 0.02767 D9 -0.00889 -0.00948 0.00514 0.00176 -0.00214 D10 -0.02910 -0.03018 0.00754 0.01498 0.02659 D11 0.00251 -0.00285 -0.00659 -0.00110 0.00134 D12 0.00353 -0.01082 0.00026 0.00035 0.01448 D13 -0.00158 0.01018 -0.00195 -0.01280 -0.00362 A1 A2 A3 A4 A5 A1 0.26592 A2 0.10268 0.30434 A3 -0.10628 0.07376 1.22765 A4 -0.00160 0.00005 -0.02905 0.26909 A5 -0.00534 -0.00736 0.01936 0.09663 0.26826 A6 0.00386 0.02474 0.13835 -0.02061 0.00768 A7 -0.00584 0.02825 0.19197 0.00893 -0.01258 A8 -0.14984 -0.03695 0.38078 -0.01112 0.01595 A9 -0.12790 -0.03329 0.16320 -0.01401 -0.00815 A10 -0.00485 -0.00181 0.02970 -0.00685 -0.00071 A11 -0.05164 0.09384 0.49905 -0.01014 -0.01478 A12 -0.00205 0.00251 0.01090 -0.00084 0.00053 A13 0.00714 -0.01394 -0.03080 0.00003 -0.00069 A14 -0.00806 0.01766 0.08398 -0.00032 -0.00249 D1 -0.01705 -0.07597 -0.12353 -0.00224 0.00589 D2 0.05399 -0.05478 -0.27252 -0.00098 0.00193 D3 0.00386 0.00065 -0.02482 -0.01068 -0.04752 D4 -0.00447 -0.00403 -0.00862 0.04679 0.01664 D5 0.00268 -0.00458 -0.00813 -0.00473 0.00364 D6 -0.00901 0.01129 0.01171 0.00593 -0.00045 D7 -0.02401 -0.12530 -0.23393 -0.02857 0.02806 D8 0.06896 -0.16201 -0.88181 0.01009 0.01877 D9 -0.00076 0.00254 0.00967 -0.00198 -0.00096 D10 -0.02719 -0.10262 -0.46152 -0.00833 0.00725 D11 0.00227 -0.00506 -0.01237 0.00130 0.00067 D12 0.00067 -0.00913 0.01952 -0.00092 0.00010 D13 0.01506 -0.01408 -0.17448 0.00177 0.00225 A6 A7 A8 A9 A10 A6 0.29850 A7 0.00119 13.09335 A8 0.01022 -12.88389 17.05354 A9 0.00203 0.08597 3.84429 4.77763 A10 -0.00102 -0.05556 0.08380 0.06773 0.19730 A11 -0.00500 0.28667 0.07565 0.61931 0.02697 A12 0.00099 -0.00618 0.03814 0.02522 -0.00606 A13 -0.00050 -0.01421 -0.13381 -0.21067 -0.00306 A14 -0.00008 0.02384 -0.05920 -0.02683 -0.00013 D1 -0.00447 -0.05845 -0.23792 -0.09943 0.00103 D2 0.00013 -0.01830 -0.16929 -0.02304 -0.00231 D3 -0.00868 -0.01615 0.05234 -0.00866 -0.00825 D4 -0.00494 0.01371 -0.04971 0.03329 -0.00583 D5 -0.02621 0.02201 -0.00841 0.00484 0.00177 D6 0.00166 -0.94757 1.06952 -0.03596 0.11504 D7 0.00331 0.91262 0.99283 2.08278 -0.09872 D8 0.00671 -0.02050 0.06916 0.15729 0.02099 D9 0.00134 -0.09386 0.16359 0.02715 -0.00085 D10 0.00323 -0.05882 2.07870 2.33648 -0.01002 D11 -0.00055 -0.05626 0.03539 -0.02527 -0.02802 D12 -0.00019 -0.04999 -0.04506 -0.29234 -0.00183 D13 0.00071 0.02425 0.01143 0.09102 0.00443 A11 A12 A13 A14 D1 A11 1.15570 A12 0.15060 0.29876 A13 -0.04064 0.00348 0.27616 A14 0.06046 -0.02116 0.08033 0.27743 D1 -0.00058 -0.00203 0.00733 -0.00612 0.23387 D2 -0.17879 -0.00463 0.01477 -0.02121 0.11959 D3 -0.01423 -0.00108 0.00223 0.00164 0.00373 D4 0.00116 -0.00021 -0.00146 -0.00309 0.00587 D5 0.01516 0.00094 -0.00200 0.00386 0.00921 D6 0.10079 -0.01421 0.00970 0.01158 -0.01045 D7 -0.42691 0.02327 -0.05575 -0.10865 -0.07401 D8 -0.79765 -0.03628 0.05562 -0.14406 0.07027 D9 0.00834 0.01832 -0.00164 0.00345 -0.00669 D10 -0.19548 -0.01873 -0.06002 -0.11103 -0.02301 D11 0.01578 0.02633 -0.00117 -0.00024 0.00491 D12 -0.12273 0.00376 0.00076 -0.06377 -0.00679 D13 -0.11352 0.00656 0.05010 0.00825 0.00526 D2 D3 D4 D5 D6 D2 0.25489 D3 -0.00135 0.15211 D4 -0.00042 -0.03195 0.13744 D5 0.02829 -0.02108 -0.01655 0.10015 D6 -0.01272 0.00133 -0.01049 0.00722 2.78789 D7 0.20622 -0.09110 -0.03976 -0.01907 -2.73954 D8 0.35291 0.01085 0.01150 -0.02989 0.49361 D9 -0.00471 -0.00136 -0.00463 -0.00080 0.38747 D10 0.13256 0.00408 0.01843 -0.01578 0.07321 D11 0.00813 0.00091 0.00046 -0.00245 0.01296 D12 -0.00168 -0.00031 -0.00097 -0.00123 -0.02160 D13 0.04000 0.00087 -0.00001 -0.00541 0.00836 D7 D8 D9 D10 D11 D7 4.55113 D8 0.45409 1.78352 D9 -0.35711 -0.13278 0.27539 D10 1.44393 1.00719 0.03388 1.99012 D11 -0.00765 0.02175 0.00364 -0.05516 0.09955 D12 0.00023 0.05280 -0.01174 -0.07753 -0.01067 D13 0.12036 0.26724 0.00613 0.26981 -0.01645 D12 D13 D12 0.20790 D13 -0.08622 0.21796 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.99700 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 72 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05049 -0.00002 0.00001 -0.00007 -0.00007 2.05043 B2 2.04838 0.00001 0.00010 -0.00011 -0.00001 2.04837 B3 2.84933 0.00004 -0.00007 0.00020 0.00014 2.84947 B4 2.48680 0.00003 0.00003 0.00006 0.00009 2.48689 B5 2.02829 0.00003 0.00012 -0.00010 0.00002 2.02831 B6 2.02892 0.00000 -0.00005 0.00006 0.00001 2.02894 B7 2.03438 0.00000 -0.00001 0.00002 0.00001 2.03439 B8 7.39094 0.00000 0.00008 -0.00011 -0.00002 7.39092 B9 6.34001 0.00000 0.00001 0.00000 0.00001 6.34002 B10 2.48657 -0.00001 0.00003 -0.00006 -0.00003 2.48653 B11 2.02819 0.00004 0.00017 -0.00013 0.00004 2.02823 B12 2.85012 -0.00002 0.00008 -0.00019 -0.00011 2.85001 B13 2.03441 -0.00001 -0.00004 0.00003 -0.00001 2.03440 B14 2.05056 0.00001 -0.00003 0.00005 0.00003 2.05059 B15 2.04852 0.00001 0.00004 -0.00002 0.00002 2.04854 A1 1.88086 0.00003 0.00001 0.00017 0.00018 1.88104 A2 1.92664 -0.00002 -0.00005 0.00002 -0.00003 1.92661 A3 2.17017 -0.00002 0.00007 -0.00012 -0.00005 2.17012 A4 2.12517 -0.00001 -0.00001 -0.00004 -0.00005 2.12512 A5 2.12783 -0.00001 0.00000 -0.00002 -0.00002 2.12781 A6 2.02174 -0.00001 -0.00004 0.00001 -0.00003 2.02171 A7 1.63112 -0.00002 -0.00001 -0.00003 -0.00005 1.63108 A8 1.37895 -0.00005 0.00001 -0.00006 -0.00005 1.37890 A9 1.37840 -0.00004 0.00000 -0.00003 -0.00003 1.37836 A10 1.36404 0.00000 -0.00004 0.00009 0.00005 1.36410 A11 2.17016 -0.00001 0.00004 -0.00003 0.00001 2.17017 A12 2.09018 -0.00001 -0.00004 -0.00002 -0.00006 2.09012 A13 1.91937 0.00003 0.00005 0.00010 0.00015 1.91952 A14 1.92658 -0.00002 -0.00006 -0.00001 -0.00007 1.92651 D1 2.09652 0.00008 0.00017 0.00033 0.00050 2.09702 D2 0.46539 0.00001 0.00004 -0.00019 -0.00015 0.46524 D3 -0.04025 0.00001 -0.00003 0.00007 0.00004 -0.04022 D4 3.09419 0.00001 0.00002 0.00004 0.00005 3.09424 D5 3.08650 -0.00001 -0.00006 -0.00008 -0.00014 3.08636 D6 1.12285 -0.00001 -0.00006 0.00007 0.00001 1.12287 D7 1.15523 -0.00001 -0.00004 0.00006 0.00002 1.15525 D8 -0.91532 0.00001 0.00008 -0.00009 -0.00001 -0.91533 D9 1.28515 -0.00002 0.00006 -0.00015 -0.00008 1.28507 D10 1.15558 -0.00001 -0.00007 0.00010 0.00004 1.15561 D11 -1.92918 0.00001 -0.00001 0.00016 0.00015 -1.92903 D12 -3.74564 0.00004 0.00020 0.00001 0.00021 -3.74544 D13 0.46459 -0.00001 0.00006 -0.00012 -0.00006 0.46453 Item Value Threshold Pt 79 Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in energy=-7.351566D-08 Optimization completed. -- Optimized point # 79 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.085 -DE/DX = -0.0001 ! ! B2 1.0839 -DE/DX = 0.0001 ! ! B3 1.5079 -DE/DX = 0.0 ! ! B4 1.316 -DE/DX = -0.001 ! ! B5 1.0733 -DE/DX = 0.0 ! ! B6 1.0737 -DE/DX = 0.0001 ! ! B7 1.0766 -DE/DX = 0.0 ! ! B8 3.9111 -DE/DX = 0.0003 ! ! B9 3.355 -DE/DX = 0.0036 ! ! B10 1.3158 -DE/DX = -0.0008 ! ! B11 1.0733 -DE/DX = 0.0001 ! ! B12 1.5082 -DE/DX = -0.0003 ! ! B13 1.0766 -DE/DX = 0.0 ! ! B14 1.0851 -DE/DX = -0.0001 ! ! B15 1.084 -DE/DX = 0.0001 ! ! A1 107.7755 -DE/DX = -0.0003 ! ! A2 110.3864 -DE/DX = -0.0002 ! ! A3 124.3385 -DE/DX = -0.0038 ! ! A4 121.7602 -DE/DX = 0.0003 ! ! A5 121.9147 -DE/DX = -0.0003 ! ! A6 115.8357 -DE/DX = -0.0002 ! ! A7 93.4538 -DE/DX = -0.001 ! ! A8 79.005 -DE/DX = -0.0004 ! ! A9 78.9745 -DE/DX = -0.0006 ! ! A10 78.1569 -DE/DX = 0.0006 ! ! A11 124.3415 -DE/DX = -0.0036 ! ! A12 119.7551 -DE/DX = 0.0001 ! ! A13 109.9801 -DE/DX = 0.0001 ! ! A14 110.3809 -DE/DX = -0.0001 ! ! D1 120.1504 -DE/DX = 0.0 ! ! D2 26.6562 -DE/DX = -0.0006 ! ! D3 -2.3042 -DE/DX = -0.0005 ! ! D4 177.287 -DE/DX = 0.0005 ! ! D5 176.8354 -DE/DX = 0.0 ! ! D6 64.3354 -DE/DX = -0.0009 ! ! D7 66.1909 -DE/DX = 0.0 ! ! D8 -52.4447 -DE/DX = 0.0049 ! ! D9 73.6288 -DE/DX = 0.0 ! ! D10 66.2117 -DE/DX = -0.0008 ! ! D11 -110.5254 -DE/DX = 0.0 ! ! D12 -214.5976 -DE/DX = -0.0002 ! ! D13 26.6156 -DE/DX = -0.0003 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.25368 NET REACTION COORDINATE UP TO THIS POINT = 7.88142 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085355( 1) 3 3 H 1 1.087403( 2) 2 107.770( 16) 4 4 C 1 1.508567( 3) 3 110.451( 17) 2 120.163( 30) 0 5 5 C 4 1.315313( 4) 1 124.378( 18) 3 26.201( 31) 0 6 6 H 5 1.077480( 5) 4 121.762( 19) 1 -2.250( 32) 0 7 7 H 5 1.072702( 6) 4 121.914( 20) 1 177.323( 33) 0 8 8 H 4 1.076257( 7) 1 115.757( 21) 5 176.876( 34) 0 9 9 H 5 3.928817( 8) 4 93.097( 22) 1 64.314( 35) 0 10 10 C 5 3.371798( 9) 4 78.756( 23) 1 66.197( 36) 0 11 11 C 10 1.316350( 10) 5 78.707( 24) 4 -52.354( 37) 0 12 12 H 10 1.078815( 11) 5 78.279( 25) 4 73.718( 38) 0 13 13 C 11 1.507185( 12) 10 124.397( 26) 5 66.218( 39) 0 14 14 H 11 1.075717( 13) 10 119.685( 27) 5 -110.560( 40) 0 15 15 H 13 1.084623( 14) 11 109.964( 28) 10 -214.986( 41) 0 16 16 H 13 1.085670( 15) 11 110.464( 29) 10 26.166( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085355 3 1 0 1.035524 0.000000 -0.331866 4 6 0 -0.718721 1.222091 -0.515470 5 6 0 -0.382134 1.877179 -1.605248 6 1 0 0.473533 1.594065 -2.195709 7 1 0 -0.947124 2.717620 -1.958991 8 1 0 -1.589198 1.522467 0.041641 9 1 0 -1.194685 -1.172221 -3.945447 10 6 0 -1.383009 -1.073285 -2.894447 11 6 0 -0.511694 -1.469187 -1.990649 12 1 0 -2.324117 -0.624984 -2.616628 13 6 0 -0.693287 -1.304829 -0.503499 14 1 0 0.423657 -1.898010 -2.304328 15 1 0 -0.262270 -2.152498 0.018122 16 1 0 -1.748664 -1.262527 -0.252362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085355 0.000000 3 H 1.087403 1.755228 0.000000 4 C 1.508567 2.138389 2.145831 0.000000 5 C 2.499330 3.302904 2.674894 1.315313 0.000000 6 H 2.754344 3.678404 2.516105 2.093570 1.077480 7 H 3.481401 4.189338 3.736829 2.091060 1.072702 8 H 2.201179 2.435733 3.057217 1.076257 2.072454 9 H 4.285782 5.301919 4.405213 4.209990 3.928817 10 C 3.382673 4.347813 3.683485 3.371878 3.371798 11 C 2.526465 3.447049 2.702583 3.076035 3.370976 12 H 3.555118 4.415519 4.110709 3.225500 3.324906 13 C 1.561005 2.169720 2.172746 2.527076 3.381692 14 H 3.015270 3.907925 2.804893 3.773602 3.923017 15 H 2.168493 2.416820 2.537717 3.446871 4.346032 16 H 2.171518 2.537969 3.058104 2.702469 3.681774 6 7 8 9 10 6 H 0.000000 7 H 1.826658 0.000000 8 H 3.043964 2.417267 0.000000 9 H 3.673809 4.374718 4.828442 0.000000 10 C 3.324115 3.928872 3.924418 1.072313 0.000000 11 C 3.224319 4.209507 3.773753 2.091865 1.316350 12 H 3.595580 3.674452 3.495432 1.827797 1.078815 13 C 3.553678 4.285206 3.015533 3.480804 2.499192 14 H 3.494119 4.827249 4.610295 2.416417 2.071823 15 H 4.413523 5.300571 3.907258 4.188105 3.302092 16 H 4.107904 4.404160 2.805007 3.735495 2.673973 11 12 13 14 15 11 C 0.000000 12 H 2.095091 0.000000 13 C 1.507185 2.754471 0.000000 14 H 1.075717 3.044403 2.200549 0.000000 15 H 2.136419 3.677828 1.084623 2.434961 0.000000 16 H 2.143466 2.515425 1.085670 3.055059 1.753448 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7697 H2-C1-C4=109.9802 H3-C1-C4=110.4515 C1-C4-C5=124.3784 C4-C5-H6=121.7619 C4-C5-H7=121.9145 H6-C5-H7=116.3223 C1-C4-H8=115.7569 C5-C4-H8=119.7917 C4-C5-H9= 93.0969 H6-C5-H9= 68.5238 H7-C5-H9=107.6229 C4-C5-C10= 78.7562 H6-C5-C10= 78.2455 H7-C5-C10=113.7752 H9-C5-C10= 14.4626 C5-C10-C11= 78.7071 C5-C10-H12= 78.2794 C11-C10-H12=121.7081 C10-C11-C13=124.3966 C10-C11-H14=119.6849 C13-C11-H14=115.8463 C11-C13-H15=109.9637 C11-C13-H16=110.4639 H15-C13-H16=107.7886 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742608 1.160700 -0.240789 2 1 0 -1.207671 2.094490 0.058793 3 1 0 -0.761012 1.114299 -1.327045 4 6 0 -1.498093 -0.004055 0.349435 5 6 0 -1.666455 -1.161589 -0.252075 6 1 0 -1.294149 -1.343361 -1.246717 7 1 0 -2.175360 -1.978286 0.221961 8 1 0 -1.869178 0.137761 1.349691 9 1 0 2.176699 -1.977013 -0.222716 10 6 0 1.667499 -1.161223 0.251686 11 6 0 1.497501 -0.002542 -0.349426 12 1 0 1.295368 -1.343223 1.247797 13 6 0 0.742136 1.160318 0.241155 14 1 0 1.868551 0.138424 -1.349234 15 1 0 1.206320 2.093796 -0.058109 16 1 0 0.760556 1.113457 1.325657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8643326 2.9022813 2.0591828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4347019480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688951786 A.U. after 12 cycles Convg = 0.7662D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002417713 0.000160438 -0.001534098 2 1 0.000162544 0.000020314 -0.000283718 3 1 -0.002153163 0.000205069 0.000593880 4 6 0.000649016 -0.000364450 0.000989012 5 6 0.003158070 0.001325640 -0.000364329 6 1 -0.002256471 0.001064258 0.001763109 7 1 -0.000278301 0.000742339 -0.000085238 8 1 -0.000181332 0.000079784 0.000126606 9 1 0.000102447 -0.000341753 -0.000972188 10 6 -0.003348260 -0.001107236 0.001630012 11 6 -0.001215884 -0.000167139 -0.000756941 12 1 0.003320401 -0.001898117 -0.001198501 13 6 -0.001842453 0.000907327 0.000360308 14 1 0.000608859 -0.000271814 -0.000031671 15 1 -0.000103992 -0.000281495 0.000195841 16 1 0.000960805 -0.000073165 -0.000432084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348260 RMS 0.001267617 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000284( 1) 3 H 1 -0.002232( 2) 2 -0.000333( 16) 4 C 1 -0.000527( 3) 3 -0.000616( 17) 2 -0.000040( 30) 0 5 C 4 -0.000369( 4) 1 -0.004077( 18) 3 -0.000244( 31) 0 6 H 5 -0.003038( 5) 4 0.000218( 19) 1 -0.000529( 32) 0 7 H 5 0.000756( 6) 4 -0.000073( 20) 1 0.000430( 33) 0 8 H 4 0.000234( 7) 1 0.000013( 21) 5 0.000030( 34) 0 9 H 5 0.000823( 8) 4 0.004588( 22) 1 -0.000846( 35) 0 10 C 5 0.003100( 9) 4 -0.006224( 23) 1 0.000556( 36) 0 11 C 10 -0.001545( 10) 5 -0.000458( 24) 4 0.005531( 37) 0 12 H 10 -0.003994( 11) 5 0.000671( 25) 4 0.000130( 38) 0 13 C 11 0.000301( 12) 10 -0.003717( 26) 5 -0.000150( 39) 0 14 H 11 0.000647( 13) 10 0.000334( 27) 5 0.000011( 40) 0 15 H 13 0.000273( 14) 11 0.000179( 28) 10 -0.000415( 41) 0 16 H 13 -0.001037( 15) 11 -0.000411( 29) 10 0.000024( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006223549 RMS 0.002010085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 80 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37641 B2 0.00459 0.36777 B3 0.01363 0.02353 0.49728 B4 0.00564 -0.00149 0.08475 0.76988 B5 -0.00126 -0.00160 0.01826 0.01284 0.39762 B6 0.00073 0.00018 -0.00518 0.01044 0.00561 B7 0.00116 0.00051 0.00627 0.00549 0.00200 B8 -0.00067 -0.00263 -0.00414 0.00316 -0.00102 B9 0.00078 -0.00132 -0.06383 -0.06294 -0.02710 B10 -0.00080 -0.00456 0.00242 0.02736 -0.00324 B11 -0.00401 -0.00311 0.02194 0.01255 -0.00337 B12 -0.00644 -0.00132 -0.00064 -0.01227 -0.00907 B13 0.00084 0.00011 -0.00453 0.00140 0.00062 B14 0.01105 0.00360 -0.01311 -0.00328 0.00185 B15 -0.00301 -0.00223 0.00691 -0.00376 -0.00020 A1 0.00681 0.02531 -0.02336 -0.02302 0.00253 A2 -0.00934 0.01178 0.00107 0.00247 0.00551 A3 0.02024 -0.03702 0.10585 0.22877 -0.02851 A4 -0.00018 -0.00158 -0.00169 0.01387 -0.00057 A5 0.00188 -0.00133 0.01032 0.00954 -0.02215 A6 -0.00113 0.00299 0.03900 -0.04433 -0.00731 A7 0.01039 0.00574 -0.07590 -0.01380 0.00653 A8 0.02432 -0.04130 -0.08176 0.01015 -0.05907 A9 0.00430 -0.02143 -0.25731 -0.21844 -0.07157 A10 0.00127 0.00563 0.00425 0.00415 0.00510 A11 -0.00225 -0.02812 -0.06527 0.03750 -0.02033 A12 0.00123 -0.00224 -0.00330 -0.00110 -0.00023 A13 0.00234 0.00164 0.02921 0.01373 0.00399 A14 -0.00467 -0.00236 -0.00429 0.01031 -0.00330 D1 0.00328 0.00826 0.03462 -0.03468 0.00744 D2 -0.00836 0.01564 0.01372 -0.06016 -0.00069 D3 0.00043 0.00196 -0.00906 0.00203 0.01077 D4 0.00038 0.00014 0.00669 -0.00049 -0.00367 D5 -0.00091 -0.00361 -0.00343 0.01153 -0.00135 D6 0.00229 -0.00435 0.01114 0.02365 -0.01298 D7 0.01258 0.02521 -0.03403 -0.13193 -0.01491 D8 0.00184 0.04127 0.04734 -0.20825 0.01044 D9 -0.00204 -0.00348 -0.00208 0.00593 -0.00464 D10 0.01015 0.00964 -0.10471 -0.24132 -0.02560 D11 0.00166 0.00235 0.00287 -0.00055 0.00340 D12 0.00808 0.00714 0.05252 0.03718 0.00597 D13 -0.00086 0.00223 -0.00189 -0.05186 -0.00139 B6 B7 B8 B9 B10 B6 0.39369 B7 0.00107 0.38807 B8 0.00084 -0.00241 0.17172 B9 0.00278 0.00416 -0.10435 0.37601 B10 0.01092 0.00359 0.00734 -0.04097 0.74295 B11 0.00219 0.00172 0.00327 -0.02504 0.00337 B12 0.00128 0.00080 0.00361 -0.06005 0.06212 B13 -0.00003 -0.00132 -0.00310 0.00777 0.00944 B14 0.00000 -0.00007 -0.00173 0.01375 0.00307 B15 0.00047 0.00068 0.00180 0.00281 -0.00296 A1 -0.00147 0.00187 -0.00261 -0.01645 0.00074 A2 -0.00121 0.00771 0.00011 -0.01395 0.01271 A3 0.01685 -0.02314 0.02021 -0.05242 0.07326 A4 -0.02068 0.00421 -0.00360 0.00022 -0.01700 A5 0.00050 -0.00304 -0.00452 0.01079 -0.02111 A6 0.00051 0.00087 0.00038 -0.00031 -0.00441 A7 -0.00575 0.00623 1.25053 -0.68209 0.08636 A8 0.02121 0.00057 -1.20309 1.53256 -0.19893 A9 0.02133 0.00405 0.05057 0.93289 0.00297 A10 -0.00072 0.00072 -0.00010 0.02903 -0.01139 A11 0.01074 0.00152 0.02329 -0.00718 0.26421 A12 0.00005 0.00054 -0.00145 0.01101 0.03700 A13 -0.00202 0.00008 -0.00389 -0.03118 -0.00727 A14 0.00138 -0.00088 0.00087 -0.02205 0.01910 D1 -0.00435 -0.00147 -0.00393 -0.02610 0.03241 D2 -0.00148 -0.00161 -0.00258 0.03180 -0.02690 D3 0.00853 0.00029 0.00329 -0.03072 0.00225 D4 -0.00818 -0.00068 -0.00146 0.02171 0.00364 D5 0.00041 0.00593 0.00155 -0.00269 0.00457 D6 -0.00324 -0.00550 -0.13727 0.12206 0.08978 D7 0.00499 0.00737 0.14458 0.39840 -0.28542 D8 -0.00924 0.00353 -0.01669 0.17964 -0.19893 D9 0.00227 -0.00037 -0.00150 0.00071 0.03936 D10 0.00250 0.00452 0.02101 0.52750 -0.09240 D11 -0.00178 0.00018 0.00501 -0.00904 0.00091 D12 -0.00341 -0.00076 -0.00396 -0.02712 -0.04073 D13 0.00044 0.00135 -0.00088 0.04099 -0.01680 B11 B12 B13 B14 B15 B11 0.39435 B12 -0.01098 0.49860 B13 0.00038 0.00911 0.38647 B14 0.00154 0.00050 0.00092 0.38375 B15 -0.00035 0.00649 0.00008 0.00349 0.37133 A1 0.00275 0.03625 -0.00114 -0.00556 0.00105 A2 0.00137 0.00648 0.00032 -0.00292 -0.00005 A3 -0.00320 -0.12040 0.00964 0.01324 -0.01384 A4 -0.00212 0.00211 -0.00069 -0.00048 -0.00333 A5 -0.00142 0.00299 -0.00035 -0.00037 0.00082 A6 -0.00150 -0.00130 0.00024 -0.00014 0.00137 A7 0.01360 0.03105 0.02097 0.00262 -0.00917 A8 -0.08831 -0.33365 -0.00229 0.03120 0.00992 A9 -0.06644 -0.20206 0.00760 0.05956 -0.00041 A10 -0.00821 0.01473 -0.00316 0.00102 0.00171 A11 -0.01155 0.00313 -0.01548 0.03546 -0.02915 A12 0.00206 -0.04305 0.00221 0.00133 -0.00430 A13 0.00287 0.05433 -0.00244 -0.00146 -0.00986 A14 0.00170 0.04522 0.00530 -0.01279 -0.00051 D1 0.01272 0.04107 -0.00222 0.00160 0.00458 D2 0.00406 0.03542 -0.00193 -0.00237 0.00393 D3 -0.00004 -0.00999 -0.00139 -0.00124 -0.00111 D4 0.00249 0.00394 -0.00115 0.00018 -0.00143 D5 -0.00160 -0.00649 0.00066 0.00139 -0.00159 D6 -0.07304 0.00855 -0.00958 0.00324 0.00304 D7 0.05083 -0.10460 0.01326 0.00193 0.01242 D8 -0.02994 0.09614 -0.01358 -0.02073 0.02767 D9 -0.00889 -0.00948 0.00514 0.00176 -0.00214 D10 -0.02910 -0.03018 0.00754 0.01498 0.02659 D11 0.00251 -0.00285 -0.00659 -0.00110 0.00134 D12 0.00353 -0.01082 0.00026 0.00035 0.01448 D13 -0.00158 0.01018 -0.00195 -0.01280 -0.00362 A1 A2 A3 A4 A5 A1 0.26592 A2 0.10268 0.30434 A3 -0.10628 0.07376 1.22765 A4 -0.00160 0.00005 -0.02905 0.26909 A5 -0.00534 -0.00736 0.01936 0.09663 0.26826 A6 0.00386 0.02474 0.13835 -0.02061 0.00768 A7 -0.00584 0.02825 0.19197 0.00893 -0.01258 A8 -0.14984 -0.03695 0.38078 -0.01112 0.01595 A9 -0.12790 -0.03329 0.16320 -0.01401 -0.00815 A10 -0.00485 -0.00181 0.02970 -0.00685 -0.00071 A11 -0.05164 0.09384 0.49905 -0.01014 -0.01478 A12 -0.00205 0.00251 0.01090 -0.00084 0.00053 A13 0.00714 -0.01394 -0.03080 0.00003 -0.00069 A14 -0.00806 0.01766 0.08398 -0.00032 -0.00249 D1 -0.01705 -0.07597 -0.12353 -0.00224 0.00589 D2 0.05399 -0.05478 -0.27252 -0.00098 0.00193 D3 0.00386 0.00065 -0.02482 -0.01068 -0.04752 D4 -0.00447 -0.00403 -0.00862 0.04679 0.01664 D5 0.00268 -0.00458 -0.00813 -0.00473 0.00364 D6 -0.00901 0.01129 0.01171 0.00593 -0.00045 D7 -0.02401 -0.12530 -0.23393 -0.02857 0.02806 D8 0.06896 -0.16201 -0.88181 0.01009 0.01877 D9 -0.00076 0.00254 0.00967 -0.00198 -0.00096 D10 -0.02719 -0.10262 -0.46152 -0.00833 0.00725 D11 0.00227 -0.00506 -0.01237 0.00130 0.00067 D12 0.00067 -0.00913 0.01952 -0.00092 0.00010 D13 0.01506 -0.01408 -0.17448 0.00177 0.00225 A6 A7 A8 A9 A10 A6 0.29850 A7 0.00119 13.09335 A8 0.01022 -12.88389 17.05354 A9 0.00203 0.08597 3.84429 4.77763 A10 -0.00102 -0.05556 0.08380 0.06773 0.19730 A11 -0.00500 0.28667 0.07565 0.61931 0.02697 A12 0.00099 -0.00618 0.03814 0.02522 -0.00606 A13 -0.00050 -0.01421 -0.13381 -0.21067 -0.00306 A14 -0.00008 0.02384 -0.05920 -0.02683 -0.00013 D1 -0.00447 -0.05845 -0.23792 -0.09943 0.00103 D2 0.00013 -0.01830 -0.16929 -0.02304 -0.00231 D3 -0.00868 -0.01615 0.05234 -0.00866 -0.00825 D4 -0.00494 0.01371 -0.04971 0.03329 -0.00583 D5 -0.02621 0.02201 -0.00841 0.00484 0.00177 D6 0.00166 -0.94757 1.06952 -0.03596 0.11504 D7 0.00331 0.91262 0.99283 2.08278 -0.09872 D8 0.00671 -0.02050 0.06916 0.15729 0.02099 D9 0.00134 -0.09386 0.16359 0.02715 -0.00085 D10 0.00323 -0.05882 2.07870 2.33648 -0.01002 D11 -0.00055 -0.05626 0.03539 -0.02527 -0.02802 D12 -0.00019 -0.04999 -0.04506 -0.29234 -0.00183 D13 0.00071 0.02425 0.01143 0.09102 0.00443 A11 A12 A13 A14 D1 A11 1.15570 A12 0.15060 0.29876 A13 -0.04064 0.00348 0.27616 A14 0.06046 -0.02116 0.08033 0.27743 D1 -0.00058 -0.00203 0.00733 -0.00612 0.23387 D2 -0.17879 -0.00463 0.01477 -0.02121 0.11959 D3 -0.01423 -0.00108 0.00223 0.00164 0.00373 D4 0.00116 -0.00021 -0.00146 -0.00309 0.00587 D5 0.01516 0.00094 -0.00200 0.00386 0.00921 D6 0.10079 -0.01421 0.00970 0.01158 -0.01045 D7 -0.42691 0.02327 -0.05575 -0.10865 -0.07401 D8 -0.79765 -0.03628 0.05562 -0.14406 0.07027 D9 0.00834 0.01832 -0.00164 0.00345 -0.00669 D10 -0.19548 -0.01873 -0.06002 -0.11103 -0.02301 D11 0.01578 0.02633 -0.00117 -0.00024 0.00491 D12 -0.12273 0.00376 0.00076 -0.06377 -0.00679 D13 -0.11352 0.00656 0.05010 0.00825 0.00526 D2 D3 D4 D5 D6 D2 0.25489 D3 -0.00135 0.15211 D4 -0.00042 -0.03195 0.13744 D5 0.02829 -0.02108 -0.01655 0.10015 D6 -0.01272 0.00133 -0.01049 0.00722 2.78789 D7 0.20622 -0.09110 -0.03976 -0.01907 -2.73954 D8 0.35291 0.01085 0.01150 -0.02989 0.49361 D9 -0.00471 -0.00136 -0.00463 -0.00080 0.38747 D10 0.13256 0.00408 0.01843 -0.01578 0.07321 D11 0.00813 0.00091 0.00046 -0.00245 0.01296 D12 -0.00168 -0.00031 -0.00097 -0.00123 -0.02160 D13 0.04000 0.00087 -0.00001 -0.00541 0.00836 D7 D8 D9 D10 D11 D7 4.55113 D8 0.45409 1.78352 D9 -0.35711 -0.13278 0.27539 D10 1.44393 1.00719 0.03388 1.99012 D11 -0.00765 0.02175 0.00364 -0.05516 0.09955 D12 0.00023 0.05280 -0.01174 -0.07753 -0.01067 D13 0.12036 0.26724 0.00613 0.26981 -0.01645 D12 D13 D12 0.20790 D13 -0.08622 0.21796 ANGLE THETA= 87.42275 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 70 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05102 -0.00019 0.00000 -0.00067 -0.00067 2.05035 B2 2.05489 -0.00239 0.00000 -0.00629 -0.00629 2.04860 B3 2.85078 -0.00020 0.00000 -0.00010 -0.00010 2.85068 B4 2.48558 0.00030 0.00000 0.00118 0.00118 2.48676 B5 2.03614 -0.00313 0.00000 -0.00748 -0.00748 2.02866 B6 2.02711 0.00075 0.00000 0.00186 0.00186 2.02897 B7 2.03383 0.00024 0.00000 0.00060 0.00060 2.03443 B8 7.42439 0.00079 0.00000 0.00055 0.00055 7.42494 B9 6.37177 0.00060 0.00000 -0.00038 -0.00038 6.37139 B10 2.48754 -0.00037 0.00000 -0.00093 -0.00093 2.48662 B11 2.03867 -0.00411 0.00000 -0.00988 -0.00988 2.02878 B12 2.84817 0.00017 0.00000 0.00056 0.00056 2.84873 B13 2.03281 0.00069 0.00000 0.00165 0.00165 2.03446 B14 2.04964 0.00035 0.00000 0.00108 0.00108 2.05072 B15 2.05162 -0.00115 0.00000 -0.00293 -0.00293 2.04869 A1 1.88094 -0.00003 0.00000 0.00044 0.00044 1.88137 A2 1.92774 -0.00012 0.00000 -0.00055 -0.00055 1.92720 A3 2.17081 -0.00023 0.00000 -0.00050 -0.00050 2.17032 A4 2.12515 0.00004 0.00000 -0.00004 -0.00004 2.12510 A5 2.12781 -0.00006 0.00000 -0.00020 -0.00020 2.12760 A6 2.02034 0.00015 0.00000 0.00076 0.00076 2.02110 A7 1.62485 0.00054 0.00000 0.00001 0.00001 1.62485 A8 1.37455 -0.00042 0.00000 -0.00037 -0.00037 1.37419 A9 1.37370 0.00001 0.00000 0.00002 0.00002 1.37372 A10 1.36623 0.00022 0.00000 0.00067 0.00067 1.36691 A11 2.17113 -0.00028 0.00000 -0.00033 -0.00033 2.17081 A12 2.08890 0.00024 0.00000 0.00086 0.00086 2.08975 A13 1.91923 -0.00002 0.00000 0.00012 0.00012 1.91935 A14 1.92796 -0.00018 0.00000 -0.00094 -0.00094 1.92702 D1 2.09724 -0.00010 0.00000 0.00016 0.00016 2.09740 D2 0.45729 0.00003 0.00000 0.00031 0.00031 0.45760 D3 -0.03927 -0.00010 0.00000 0.00031 0.00031 -0.03896 D4 3.09487 0.00009 0.00000 0.00020 0.00020 3.09508 D5 3.08706 0.00003 0.00000 0.00017 0.00017 3.08723 D6 1.12248 -0.00002 0.00000 0.00037 0.00037 1.12285 D7 1.15535 0.00011 0.00000 0.00039 0.00039 1.15574 D8 -0.91376 0.00009 0.00000 -0.00055 -0.00055 -0.91431 D9 1.28663 0.00013 0.00000 -0.00010 -0.00010 1.28652 D10 1.15573 0.00006 0.00000 0.00037 0.00037 1.15610 D11 -1.92964 0.00005 0.00000 0.00067 0.00067 -1.92897 D12 -3.75221 -0.00017 0.00000 -0.00031 -0.00031 -3.75252 D13 0.45668 0.00007 0.00000 0.00065 0.00065 0.45733 Item Value Threshold Pt 80 Converged? Maximum Force 0.004107 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.009884 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in energy=-4.166583D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085001( 1) 3 3 H 1 1.084075( 2) 2 107.795( 16) 4 4 C 1 1.508514( 3) 3 110.420( 17) 2 120.172( 30) 0 5 5 C 4 1.315938( 4) 1 124.350( 18) 3 26.219( 31) 0 6 6 H 5 1.073523( 5) 4 121.759( 19) 1 -2.232( 32) 0 7 7 H 5 1.073686( 6) 4 121.903( 20) 1 177.335( 33) 0 8 8 H 4 1.076576( 7) 1 115.801( 21) 5 176.885( 34) 0 9 9 H 5 3.929107( 8) 4 93.097( 22) 1 64.335( 35) 0 10 10 C 5 3.371596( 9) 4 78.735( 23) 1 66.219( 36) 0 11 11 C 10 1.315860( 10) 5 78.709( 24) 4 -52.386( 37) 0 12 12 H 10 1.073585( 11) 5 78.318( 25) 4 73.712( 38) 0 13 13 C 11 1.507482( 12) 10 124.378( 26) 5 66.240( 39) 0 14 14 H 11 1.076589( 13) 10 119.734( 27) 5 -110.522( 40) 0 15 15 H 13 1.085194( 14) 11 109.970( 28) 10 -215.004( 41) 0 16 16 H 13 1.084120( 15) 11 110.410( 29) 10 26.203( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085001 3 1 0 1.032210 0.000000 -0.331301 4 6 0 -0.718288 1.222186 -0.515693 5 6 0 -0.381167 1.876513 -1.606517 6 1 0 0.470913 1.593136 -2.194828 7 1 0 -0.946097 2.717994 -1.960870 8 1 0 -1.588662 1.524060 0.041386 9 1 0 -1.197776 -1.173736 -3.944681 10 6 0 -1.385876 -1.073917 -2.892280 11 6 0 -0.514414 -1.469756 -1.989310 12 1 0 -2.322138 -0.627091 -2.615977 13 6 0 -0.695150 -1.304200 -0.501887 14 1 0 0.421509 -1.899594 -2.302886 15 1 0 -0.264500 -2.152332 0.020471 16 1 0 -1.749108 -1.261845 -0.251496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085001 0.000000 3 H 1.084075 1.752532 0.000000 4 C 1.508514 2.138200 2.142891 0.000000 5 C 2.499498 3.303159 2.673035 1.315938 0.000000 6 H 2.752655 3.676563 2.515128 2.090765 1.073523 7 H 3.482470 4.190455 3.735865 2.092337 1.073686 8 H 2.201890 2.436337 3.054607 1.076576 2.073127 9 H 4.286354 5.301889 4.405339 4.210500 3.929107 10 C 3.382193 4.346575 3.682262 3.371339 3.371596 11 C 2.526294 3.446185 2.702078 3.075656 3.370727 12 H 3.553716 4.413932 4.106657 3.225422 3.324817 13 C 1.560789 2.168499 2.171132 2.526530 3.381676 14 H 3.014865 3.906904 2.805095 3.773421 3.922780 15 H 2.168620 2.415723 2.537269 3.446849 4.346527 16 H 2.171378 2.537293 3.055217 2.702369 3.681934 6 7 8 9 10 6 H 0.000000 7 H 1.824269 0.000000 8 H 3.040933 2.418139 0.000000 9 H 3.674519 4.375432 4.829040 0.000000 10 C 3.323744 3.929315 3.923902 1.073729 0.000000 11 C 3.224037 4.210036 3.773682 2.092388 1.315860 12 H 3.592758 3.675900 3.496715 1.824408 1.073585 13 C 3.552508 4.285983 3.015388 3.481736 2.498822 14 H 3.494750 4.827984 4.610619 2.417529 2.072623 15 H 4.413266 5.301921 3.907647 4.189402 3.302209 16 H 4.105600 4.405213 2.805850 3.735150 2.672264 11 12 13 14 15 11 C 0.000000 12 H 2.090612 0.000000 13 C 1.507482 2.752261 0.000000 14 H 1.076589 3.040541 2.201140 0.000000 15 H 2.137192 3.675744 1.085194 2.435667 0.000000 16 H 2.141890 2.514368 1.084120 3.053932 1.752425 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7947 H2-C1-C4=109.9899 H3-C1-C4=110.4202 C1-C4-C5=124.3499 C4-C5-H6=121.7595 C4-C5-H7=121.9028 H6-C5-H7=116.3364 C1-C4-H8=115.8006 C5-C4-H8=119.777 C4-C5-H9= 93.0973 H6-C5-H9= 68.526 H7-C5-H9=107.6182 C4-C5-C10= 78.7351 H6-C5-C10= 78.2607 H7-C5-C10=113.7771 H9-C5-C10= 14.4841 C5-C10-C11= 78.7086 C5-C10-H12= 78.3179 C11-C10-H12=121.7461 C10-C11-C13=124.378 C10-C11-H14=119.7341 C13-C11-H14=115.8151 C11-C13-H15=109.9704 C11-C13-H16=110.4101 H15-C13-H16=107.7678 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742263 1.160752 -0.241287 2 1 0 -1.206236 2.094590 0.058547 3 1 0 -0.761684 1.113864 -1.324173 4 6 0 -1.497850 -0.003542 0.349579 5 6 0 -1.666600 -1.161524 -0.252328 6 1 0 -1.295692 -1.342591 -1.243335 7 1 0 -2.176142 -1.978786 0.222278 8 1 0 -1.869018 0.138028 1.350183 9 1 0 2.176589 -1.978165 -0.222845 10 6 0 1.667035 -1.161101 0.252186 11 6 0 1.497344 -0.003142 -0.349332 12 1 0 1.297155 -1.342179 1.243641 13 6 0 0.742083 1.160203 0.241186 14 1 0 1.868089 0.138069 -1.350157 15 1 0 1.206661 2.094088 -0.058269 16 1 0 0.761786 1.113213 1.324107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8654568 2.9030032 2.0594324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4801436384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.688995321 A.U. after 9 cycles Convg = 0.3623D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156870 0.000265001 -0.000943519 2 1 0.000179279 0.000129383 -0.000001321 3 1 0.000008907 0.000041428 -0.000128852 4 6 0.000506136 0.000286559 0.000481442 5 6 0.000368496 0.002184607 0.001585150 6 1 0.000060007 0.000316980 0.000145215 7 1 0.000059584 0.000169553 0.000204085 8 1 0.000031623 -0.000027777 0.000025438 9 1 -0.000017097 -0.000279097 0.000031371 10 6 -0.000336053 -0.002561309 -0.000842789 11 6 -0.000074743 -0.000678371 -0.000339339 12 1 -0.000027769 -0.000292484 -0.000190406 13 6 -0.000679426 0.000331293 -0.000020777 14 1 0.000021841 -0.000010953 0.000084342 15 1 -0.000216236 -0.000006125 -0.000038889 16 1 -0.000041418 0.000131312 -0.000051153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561309 RMS 0.000613402 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000001( 1) 3 H 1 0.000048( 2) 2 -0.000368( 16) 4 C 1 -0.000556( 3) 3 -0.000312( 17) 2 -0.000253( 30) 0 5 C 4 -0.001041( 4) 1 -0.003385( 18) 3 -0.000583( 31) 0 6 H 5 -0.000116( 5) 4 0.000271( 19) 1 -0.000529( 32) 0 7 H 5 0.000034( 6) 4 -0.000210( 20) 1 0.000429( 33) 0 8 H 4 -0.000020( 7) 1 -0.000085( 21) 5 0.000031( 34) 0 9 H 5 0.000202( 8) 4 -0.001339( 22) 1 -0.000576( 35) 0 10 C 5 0.003638( 9) 4 0.000774( 23) 1 0.000206( 36) 0 11 C 10 -0.000837( 10) 5 0.000359( 24) 4 0.004520( 37) 0 12 H 10 -0.000147( 11) 5 0.000636( 25) 4 0.000104( 38) 0 13 C 11 0.000053( 12) 10 -0.003224( 26) 5 -0.000301( 39) 0 14 H 11 -0.000001( 13) 10 0.000179( 27) 5 -0.000002( 40) 0 15 H 13 -0.000100( 14) 11 0.000046( 28) 10 -0.000375( 41) 0 16 H 13 0.000034( 15) 11 -0.000094( 29) 10 -0.000260( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004520296 RMS 0.001220745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 80 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37683 B2 0.00657 0.36916 B3 0.01216 0.00805 0.49360 B4 0.00452 -0.00762 0.08788 0.77281 B5 0.00120 -0.00069 -0.00181 0.00516 0.39764 B6 -0.00001 -0.00148 -0.00058 0.01262 0.00374 B7 0.00084 -0.00067 0.00774 0.00638 0.00058 B8 -0.00129 -0.00384 -0.00013 0.00499 -0.00235 B9 0.00273 0.01486 -0.06351 -0.06752 -0.00633 B10 0.00007 -0.00139 -0.00170 0.02491 0.00059 B11 -0.00080 -0.00228 -0.00457 0.00251 -0.00382 B12 -0.00610 0.00452 0.00255 -0.01279 -0.00140 B13 0.00025 -0.00053 -0.00019 0.00319 0.00006 B14 0.01065 0.00250 -0.01080 -0.00211 0.00056 B15 -0.00212 -0.00195 -0.00045 -0.00657 -0.00026 A1 0.00653 0.02258 -0.02381 -0.02239 -0.00100 A2 -0.00916 0.01108 -0.00122 0.00183 0.00447 A3 0.02188 -0.02547 0.10395 0.22471 -0.01380 A4 -0.00002 -0.00024 -0.00172 0.01347 0.00115 A5 0.00179 -0.00112 0.01132 0.00985 -0.02183 A6 -0.00113 0.00390 0.03990 -0.04426 -0.00609 A7 0.00399 -0.01125 -0.03900 0.00477 -0.01317 A8 0.03594 0.02236 -0.11442 -0.02040 0.02073 A9 0.00925 0.02453 -0.25148 -0.22962 -0.01229 A10 0.00128 0.00607 0.00460 0.00416 0.00569 A11 -0.00084 -0.01724 -0.06597 0.03409 -0.00642 A12 0.00118 -0.00141 -0.00202 -0.00087 0.00090 A13 0.00195 -0.00143 0.02936 0.01468 0.00006 A14 -0.00425 -0.00065 -0.00606 0.00915 -0.00121 D1 0.00230 -0.00041 0.03392 -0.03241 -0.00373 D2 -0.00898 0.01197 0.01515 -0.05856 -0.00531 D3 0.00024 -0.00001 -0.00955 0.00242 0.00821 D4 0.00035 -0.00018 0.00661 -0.00042 -0.00408 D5 -0.00074 -0.00170 -0.00296 0.01115 0.00113 D6 0.00302 0.00109 0.01063 0.02188 -0.00604 D7 0.01304 0.03326 -0.02959 -0.13262 -0.00434 D8 0.00027 0.03323 0.05234 -0.20407 0.00041 D9 -0.00177 -0.00043 -0.00113 0.00539 -0.00068 D10 0.01127 0.02303 -0.10031 -0.24358 -0.00818 D11 0.00148 0.00048 0.00249 -0.00014 0.00098 D12 0.00775 0.00321 0.05126 0.03785 0.00086 D13 -0.00113 0.00181 -0.00002 -0.05105 -0.00182 B6 B7 B8 B9 B10 B6 0.39458 B7 0.00155 0.38830 B8 0.00154 -0.00201 0.17227 B9 -0.00230 0.00238 -0.10873 0.37929 B10 0.00960 0.00296 0.00626 -0.03604 0.74466 B11 -0.00016 -0.00012 0.00162 0.00232 0.00832 B12 -0.00031 0.00036 0.00219 -0.06201 0.06336 B13 0.00051 -0.00096 -0.00269 0.00318 0.00848 B14 0.00053 0.00020 -0.00130 0.01114 0.00232 B15 -0.00020 0.00016 0.00133 0.01042 -0.00157 A1 -0.00065 0.00215 -0.00189 -0.01660 -0.00002 A2 -0.00117 0.00764 0.00018 -0.01176 0.01290 A3 0.01305 -0.02455 0.01697 -0.04789 0.07716 A4 -0.02111 0.00406 -0.00397 0.00055 -0.01658 A5 0.00052 -0.00300 -0.00452 0.00981 -0.02123 A6 0.00030 0.00083 0.00018 -0.00104 -0.00429 A7 0.00251 0.01055 1.25713 -0.72370 0.07459 A8 -0.00146 -0.00864 -1.22216 1.58023 -0.17352 A9 0.00728 -0.00066 0.03839 0.93715 0.01611 A10 -0.00083 0.00070 -0.00020 0.02877 -0.01132 A11 0.00725 0.00026 0.02030 -0.00404 0.26769 A12 -0.00011 0.00053 -0.00161 0.00988 0.03703 A13 -0.00104 0.00043 -0.00304 -0.03202 -0.00824 A14 0.00070 -0.00119 0.00031 -0.01985 0.01994 D1 -0.00166 -0.00055 -0.00161 -0.02732 0.02986 D2 -0.00021 -0.00111 -0.00151 0.02951 -0.02829 D3 0.00912 0.00048 0.00380 -0.03065 0.00173 D4 -0.00809 -0.00065 -0.00138 0.02171 0.00355 D5 -0.00015 0.00575 0.00105 -0.00275 0.00507 D6 -0.00499 -0.00614 -0.13877 0.12380 0.09155 D7 0.00280 0.00677 0.14263 0.39564 -0.28372 D8 -0.00631 0.00475 -0.01423 0.17272 -0.20229 D9 0.00138 -0.00065 -0.00228 0.00041 0.04013 D10 -0.00138 0.00333 0.01760 0.52597 -0.08905 D11 -0.00122 0.00037 0.00550 -0.00907 0.00040 D12 -0.00227 -0.00041 -0.00296 -0.02671 -0.04172 D13 0.00072 0.00152 -0.00067 0.03898 -0.01726 B11 B12 B13 B14 B15 B11 0.39313 B12 -0.00080 0.49670 B13 -0.00026 0.00750 0.38671 B14 -0.00010 -0.00027 0.00127 0.38406 B15 -0.00061 0.00931 -0.00011 0.00303 0.37128 A1 -0.00190 0.03674 -0.00037 -0.00514 -0.00024 A2 -0.00005 0.00744 0.00048 -0.00293 -0.00044 A3 0.01612 -0.12097 0.00633 0.01126 -0.00846 A4 0.00014 0.00197 -0.00107 -0.00070 -0.00270 A5 -0.00098 0.00258 -0.00039 -0.00034 0.00094 A6 0.00012 -0.00176 0.00000 -0.00024 0.00182 A7 -0.01145 0.01868 0.02636 0.00748 -0.01626 A8 0.01600 -0.32824 -0.02088 0.01898 0.03904 A9 0.01175 -0.20955 -0.00537 0.05241 0.02133 A10 -0.00742 0.01454 -0.00328 0.00097 0.00193 A11 0.00676 0.00216 -0.01858 0.03365 -0.02406 A12 0.00358 -0.04364 0.00200 0.00127 -0.00389 A13 -0.00230 0.05462 -0.00157 -0.00095 -0.01130 A14 0.00441 0.04572 0.00479 -0.01317 0.00025 D1 -0.00201 0.04233 0.00024 0.00297 0.00048 D2 -0.00200 0.03529 -0.00086 -0.00169 0.00224 D3 -0.00342 -0.00957 -0.00084 -0.00094 -0.00205 D4 0.00193 0.00400 -0.00106 0.00023 -0.00158 D5 0.00166 -0.00688 0.00012 0.00111 -0.00068 D6 -0.06391 0.00813 -0.01113 0.00233 0.00558 D7 0.06486 -0.10724 0.01104 0.00087 0.01631 D8 -0.04303 0.09512 -0.01122 -0.01914 0.02402 D9 -0.00364 -0.01020 0.00429 0.00131 -0.00069 D10 -0.00606 -0.03340 0.00380 0.01305 0.03298 D11 -0.00069 -0.00249 -0.00606 -0.00082 0.00045 D12 -0.00323 -0.00989 0.00135 0.00092 0.01261 D13 -0.00210 0.00950 -0.00180 -0.01263 -0.00378 A1 A2 A3 A4 A5 A1 0.26588 A2 0.10229 0.30411 A3 -0.10676 0.07519 1.23242 A4 -0.00162 0.00023 -0.02863 0.26912 A5 -0.00516 -0.00727 0.01871 0.09655 0.26823 A6 0.00401 0.02491 0.13797 -0.02067 0.00761 A7 0.00083 0.02810 0.16042 0.00543 -0.01225 A8 -0.15637 -0.03030 0.42301 -0.00694 0.01274 A9 -0.12746 -0.02679 0.17253 -0.01349 -0.01102 A10 -0.00479 -0.00173 0.02958 -0.00687 -0.00075 A11 -0.05190 0.09526 0.50275 -0.00984 -0.01542 A12 -0.00184 0.00270 0.01022 -0.00093 0.00045 A13 0.00721 -0.01434 -0.03181 -0.00005 -0.00051 A14 -0.00839 0.01778 0.08576 -0.00013 -0.00256 D1 -0.01706 -0.07718 -0.12559 -0.00237 0.00642 D2 0.05429 -0.05519 -0.27463 -0.00118 0.00212 D3 0.00380 0.00036 -0.02504 -0.01069 -0.04739 D4 -0.00448 -0.00408 -0.00867 0.04678 0.01666 D5 0.00274 -0.00430 -0.00791 -0.00473 0.00351 D6 -0.00917 0.01199 0.01369 0.00609 -0.00076 D7 -0.02334 -0.12396 -0.23476 -0.02877 0.02749 D8 0.06993 -0.16280 -0.88777 0.00949 0.01915 D9 -0.00063 0.00301 0.00989 -0.00199 -0.00116 D10 -0.02660 -0.10057 -0.46075 -0.00841 0.00637 D11 0.00223 -0.00533 -0.01265 0.00129 0.00079 D12 0.00050 -0.00973 0.01927 -0.00090 0.00036 D13 0.01539 -0.01403 -0.17595 0.00161 0.00224 A6 A7 A8 A9 A10 A6 0.29840 A7 -0.00038 13.16922 A8 0.00948 -13.07693 17.37131 A9 -0.00035 -0.02797 3.96074 4.77525 A10 -0.00107 -0.05640 0.08379 0.06684 0.19729 A11 -0.00544 0.25790 0.11120 0.62486 0.02682 A12 0.00088 -0.00721 0.03570 0.02171 -0.00612 A13 -0.00038 -0.00614 -0.14368 -0.21211 -0.00302 A14 -0.00005 0.01789 -0.04722 -0.02106 -0.00011 D1 -0.00405 -0.03659 -0.26147 -0.10018 0.00119 D2 0.00020 -0.00755 -0.18590 -0.02844 -0.00230 D3 -0.00857 -0.01147 0.04829 -0.00784 -0.00820 D4 -0.00492 0.01448 -0.05039 0.03341 -0.00582 D5 -0.02633 0.01748 -0.00446 0.00407 0.00172 D6 0.00145 -0.96209 1.08793 -0.03269 0.11497 D7 0.00268 0.89563 1.00008 2.07230 -0.09898 D8 0.00675 0.00464 0.02566 0.14001 0.02096 D9 0.00115 -0.10094 0.16917 0.02534 -0.00093 D10 0.00237 -0.08968 2.10225 2.32785 -0.01036 D11 -0.00044 -0.05174 0.03119 -0.02475 -0.02798 D12 0.00006 -0.04090 -0.05209 -0.28990 -0.00173 D13 0.00062 0.02695 0.00299 0.08539 0.00438 A11 A12 A13 A14 D1 A11 1.15843 A12 0.14989 0.29863 A13 -0.04138 0.00368 0.27636 A14 0.06203 -0.02118 0.07989 0.27784 D1 -0.00190 -0.00139 0.00768 -0.00725 0.23423 D2 -0.18054 -0.00447 0.01526 -0.02186 0.12070 D3 -0.01430 -0.00092 0.00224 0.00142 0.00363 D4 0.00114 -0.00018 -0.00146 -0.00312 0.00586 D5 0.01523 0.00078 -0.00201 0.00408 0.00930 D6 0.10227 -0.01455 0.00930 0.01238 -0.01120 D7 -0.42828 0.02246 -0.05534 -0.10797 -0.07225 D8 -0.80274 -0.03603 0.05704 -0.14565 0.07373 D9 0.00833 0.01805 -0.00163 0.00378 -0.00643 D10 -0.19572 -0.01991 -0.05992 -0.10961 -0.02174 D11 0.01565 0.02648 -0.00114 -0.00046 0.00486 D12 -0.12268 0.00410 0.00074 -0.06419 -0.00715 D13 -0.11489 0.00648 0.05048 0.00801 0.00632 D2 D3 D4 D5 D6 D2 0.25574 D3 -0.00118 0.15204 D4 -0.00039 -0.03196 0.13743 D5 0.02812 -0.02101 -0.01655 0.10009 D6 -0.01363 0.00127 -0.01050 0.00728 2.78868 D7 0.20604 -0.09052 -0.03967 -0.01963 -2.74014 D8 0.35521 0.01147 0.01161 -0.03049 0.49099 D9 -0.00494 -0.00123 -0.00461 -0.00092 0.38750 D10 0.13159 0.00467 0.01852 -0.01634 0.07324 D11 0.00832 0.00086 0.00046 -0.00240 0.01287 D12 -0.00139 -0.00047 -0.00100 -0.00107 -0.02162 D13 0.04048 0.00111 0.00003 -0.00564 0.00768 D7 D8 D9 D10 D11 D7 4.54747 D8 0.45271 1.78944 D9 -0.35810 -0.13365 0.27516 D10 1.43943 1.00345 0.03281 1.98525 D11 -0.00715 0.02239 0.00374 -0.05469 0.09951 D12 0.00153 0.05392 -0.01143 -0.07613 -0.01080 D13 0.11943 0.26832 0.00577 0.26821 -0.01622 D12 D13 D12 0.20749 D13 -0.08575 0.21804 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 142.00602 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 71 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05035 0.00008 0.00002 0.00021 0.00023 2.05059 B2 2.04860 0.00008 0.00021 0.00002 0.00023 2.04883 B3 2.85068 -0.00017 0.00000 -0.00068 -0.00067 2.85000 B4 2.48676 -0.00006 -0.00004 -0.00013 -0.00017 2.48659 B5 2.02866 0.00007 0.00025 -0.00008 0.00017 2.02884 B6 2.02897 -0.00007 -0.00006 -0.00012 -0.00018 2.02879 B7 2.03443 -0.00003 -0.00002 -0.00004 -0.00006 2.03438 B8 7.42494 -0.00004 -0.00001 0.00018 0.00017 7.42510 B9 6.37139 0.00007 0.00002 0.00012 0.00013 6.37153 B10 2.48662 0.00004 0.00003 0.00005 0.00008 2.48670 B11 2.02878 0.00006 0.00033 -0.00020 0.00013 2.02891 B12 2.84873 0.00012 -0.00002 0.00059 0.00057 2.84930 B13 2.03446 -0.00004 -0.00006 -0.00004 -0.00010 2.03436 B14 2.05072 -0.00006 -0.00004 -0.00014 -0.00017 2.05055 B15 2.04869 0.00002 0.00010 -0.00007 0.00003 2.04872 A1 1.88137 -0.00007 -0.00001 -0.00039 -0.00041 1.88097 A2 1.92720 -0.00002 0.00002 -0.00024 -0.00023 1.92697 A3 2.17032 0.00007 0.00002 0.00029 0.00030 2.17062 A4 2.12510 0.00001 0.00000 0.00007 0.00007 2.12517 A5 2.12760 0.00003 0.00001 0.00009 0.00010 2.12771 A6 2.02110 0.00001 -0.00003 0.00004 0.00001 2.02112 A7 1.62485 -0.00007 0.00000 0.00007 0.00007 1.62492 A8 1.37419 0.00012 0.00001 0.00013 0.00014 1.37432 A9 1.37372 0.00008 0.00000 0.00008 0.00008 1.37380 A10 1.36691 0.00000 -0.00002 -0.00018 -0.00021 1.36670 A11 2.17081 0.00002 0.00001 0.00002 0.00003 2.17083 A12 2.08975 0.00003 -0.00003 0.00018 0.00015 2.08990 A13 1.91935 -0.00005 0.00000 -0.00026 -0.00026 1.91909 A14 1.92702 0.00002 0.00003 -0.00002 0.00001 1.92703 D1 2.09740 -0.00014 -0.00001 -0.00105 -0.00105 2.09635 D2 0.45760 0.00000 -0.00001 0.00053 0.00052 0.45812 D3 -0.03896 -0.00005 -0.00001 -0.00037 -0.00038 -0.03934 D4 3.09508 -0.00002 -0.00001 -0.00026 -0.00027 3.09480 D5 3.08723 0.00001 -0.00001 0.00010 0.00009 3.08732 D6 1.12285 0.00001 -0.00001 -0.00021 -0.00022 1.12263 D7 1.15574 -0.00001 -0.00001 -0.00018 -0.00019 1.15555 D8 -0.91431 0.00002 0.00002 0.00017 0.00018 -0.91412 D9 1.28652 0.00006 0.00000 0.00037 0.00037 1.28689 D10 1.15610 -0.00001 -0.00001 -0.00013 -0.00014 1.15597 D11 -1.92897 -0.00003 -0.00002 -0.00039 -0.00041 -1.92938 D12 -3.75252 -0.00006 0.00001 -0.00026 -0.00025 -3.75277 D13 0.45733 -0.00002 -0.00002 0.00002 -0.00001 0.45733 Item Value Threshold Pt 80 Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in energy=-4.891755D-07 Optimization completed. -- Optimized point # 80 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0851 -DE/DX = 0.0 ! ! B2 1.0842 -DE/DX = 0.0 ! ! B3 1.5082 -DE/DX = -0.0006 ! ! B4 1.3158 -DE/DX = -0.001 ! ! B5 1.0736 -DE/DX = -0.0001 ! ! B6 1.0736 -DE/DX = 0.0 ! ! B7 1.0765 -DE/DX = 0.0 ! ! B8 3.9292 -DE/DX = 0.0002 ! ! B9 3.3717 -DE/DX = 0.0036 ! ! B10 1.3159 -DE/DX = -0.0008 ! ! B11 1.0737 -DE/DX = -0.0001 ! ! B12 1.5078 -DE/DX = 0.0001 ! ! B13 1.0765 -DE/DX = 0.0 ! ! B14 1.0851 -DE/DX = -0.0001 ! ! B15 1.0841 -DE/DX = 0.0 ! ! A1 107.7714 -DE/DX = -0.0004 ! ! A2 110.4073 -DE/DX = -0.0003 ! ! A3 124.3673 -DE/DX = -0.0034 ! ! A4 121.7633 -DE/DX = 0.0003 ! ! A5 121.9085 -DE/DX = -0.0002 ! ! A6 115.8014 -DE/DX = -0.0001 ! ! A7 93.1012 -DE/DX = -0.0013 ! ! A8 78.743 -DE/DX = 0.0008 ! ! A9 78.7132 -DE/DX = 0.0004 ! ! A10 78.3061 -DE/DX = 0.0006 ! ! A11 124.3796 -DE/DX = -0.0032 ! ! A12 119.7426 -DE/DX = 0.0002 ! ! A13 109.9555 -DE/DX = 0.0 ! ! A14 110.4107 -DE/DX = -0.0001 ! ! D1 120.1119 -DE/DX = -0.0003 ! ! D2 26.2481 -DE/DX = -0.0006 ! ! D3 -2.2541 -DE/DX = -0.0005 ! ! D4 177.3193 -DE/DX = 0.0004 ! ! D5 176.8903 -DE/DX = 0.0 ! ! D6 64.3222 -DE/DX = -0.0006 ! ! D7 66.2081 -DE/DX = 0.0002 ! ! D8 -52.3754 -DE/DX = 0.0045 ! ! D9 73.7335 -DE/DX = 0.0001 ! ! D10 66.2319 -DE/DX = -0.0003 ! ! D11 -110.5455 -DE/DX = 0.0 ! ! D12 -215.0179 -DE/DX = -0.0004 ! ! D13 26.2029 -DE/DX = -0.0003 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.33165 NET REACTION COORDINATE UP TO THIS POINT = 7.98067 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.088137( 1) 3 3 H 1 1.084730( 2) 2 107.518( 16) 4 4 C 1 1.505819( 3) 3 110.355( 17) 2 119.682( 30) 0 5 5 C 4 1.315736( 4) 1 124.483( 18) 3 26.080( 31) 0 6 6 H 5 1.073008( 5) 4 121.745( 19) 1 -2.371( 32) 0 7 7 H 5 1.071661( 6) 4 122.031( 20) 1 177.278( 33) 0 8 8 H 4 1.076016( 7) 1 115.843( 21) 5 176.923( 34) 0 9 9 H 5 3.945223( 8) 4 92.722( 22) 1 64.261( 35) 0 10 10 C 5 3.388217( 9) 4 78.496( 23) 1 66.180( 36) 0 11 11 C 10 1.315796( 10) 5 78.469( 24) 4 -52.277( 37) 0 12 12 H 10 1.071373( 11) 5 78.448( 25) 4 74.001( 38) 0 13 13 C 11 1.509635( 12) 10 124.386( 26) 5 66.253( 39) 0 14 14 H 11 1.075489( 13) 10 119.867( 27) 5 -110.637( 40) 0 15 15 H 13 1.082989( 14) 11 109.803( 28) 10 -215.601( 41) 0 16 16 H 13 1.083317( 15) 11 110.412( 29) 10 25.776( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.088137 3 1 0 1.034423 0.000000 -0.326508 4 6 0 -0.709916 1.226548 -0.509009 5 6 0 -0.365367 1.891589 -1.590751 6 1 0 0.490738 1.614351 -2.175190 7 1 0 -0.924898 2.735654 -1.941376 8 1 0 -1.582839 1.526614 0.043961 9 1 0 -1.177862 -1.161110 -3.954151 10 6 0 -1.372280 -1.063888 -2.906538 11 6 0 -0.506624 -1.461394 -1.998822 12 1 0 -2.308902 -0.618303 -2.638146 13 6 0 -0.697759 -1.300160 -0.510041 14 1 0 0.430689 -1.891119 -2.304528 15 1 0 -0.279054 -2.153947 0.008224 16 1 0 -1.752490 -1.252127 -0.267530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088137 0.000000 3 H 1.084730 1.752499 0.000000 4 C 1.505819 2.135246 2.140198 0.000000 5 C 2.498418 3.299703 2.671297 1.315736 0.000000 6 H 2.752890 3.673725 2.513831 2.090006 1.073008 7 H 3.479681 4.185354 3.732363 2.091720 1.071661 8 H 2.199514 2.434386 3.052517 1.076016 2.070684 9 H 4.286122 5.306619 4.404789 4.217688 3.945223 10 C 3.385701 4.355736 3.685190 3.381267 3.388217 11 C 2.527376 3.452775 2.703170 3.079919 3.380676 12 H 3.559935 4.427020 4.111421 3.239360 3.342742 13 C 1.561226 2.175191 2.173604 2.526737 3.386101 14 H 3.012088 3.907941 2.802389 3.774218 3.930911 15 H 2.171964 2.425607 2.544947 3.446871 4.350923 16 H 2.170395 2.544971 3.055844 2.699834 3.682116 6 7 8 9 10 6 H 0.000000 7 H 1.820993 0.000000 8 H 3.038430 2.415828 0.000000 9 H 3.694877 4.393179 4.834539 0.000000 10 C 3.343452 3.945657 3.931982 1.069927 0.000000 11 C 3.238216 4.218229 3.776161 2.089029 1.315796 12 H 3.610687 3.694588 3.510205 1.818175 1.071373 13 C 3.560846 4.288135 3.013459 3.480190 2.500800 14 H 3.508369 4.834927 4.609837 2.416941 2.073023 15 H 4.422663 5.303419 3.904826 4.182583 3.298365 16 H 4.109494 4.403302 2.801288 3.732246 2.672893 11 12 13 14 15 11 C 0.000000 12 H 2.089914 0.000000 13 C 1.509635 2.754912 0.000000 14 H 1.075489 3.039197 2.200639 0.000000 15 H 2.135335 3.671751 1.082989 2.433441 0.000000 16 H 2.143210 2.516177 1.083317 3.053513 1.749381 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.5179 H2-C1-C4=109.7568 H3-C1-C4=110.355 C1-C4-C5=124.4832 C4-C5-H6=121.7454 C4-C5-H7=122.0306 H6-C5-H7=116.2232 C1-C4-H8=115.8425 C5-C4-H8=119.6038 C4-C5-H9= 92.7216 H6-C5-H9= 68.7832 H7-C5-H9=107.8132 C4-C5-C10= 78.4958 H6-C5-C10= 78.4755 H7-C5-C10=113.8791 H9-C5-C10= 14.3532 C5-C10-C11= 78.469 C5-C10-H12= 78.4476 C11-C10-H12=121.8688 C10-C11-C13=124.3862 C10-C11-H14=119.867 C13-C11-H14=115.6797 C11-C13-H15=109.8032 C11-C13-H16=110.4123 H15-C13-H16=107.7127 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743071 1.157210 0.241669 2 1 0 1.214926 2.092358 -0.053110 3 1 0 0.763838 1.108326 1.325097 4 6 0 1.499261 -0.003002 -0.349581 5 6 0 1.674358 -1.161137 0.249775 6 1 0 1.309292 -1.344208 1.242023 7 1 0 2.183448 -1.975750 -0.225294 8 1 0 1.868297 0.138765 -1.350342 9 1 0 -2.186721 -1.971183 0.223736 10 6 0 -1.676686 -1.159097 -0.250739 11 6 0 -1.499918 -0.002390 0.351009 12 1 0 -1.311930 -1.343049 -1.241171 13 6 0 -0.741264 1.160151 -0.242237 14 1 0 -1.866674 0.142360 1.351615 15 1 0 -1.208389 2.091758 0.052328 16 1 0 -0.759022 1.110221 -1.324257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8767127 2.8863293 2.0529746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3853513232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689086733 A.U. after 12 cycles Convg = 0.8126D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987509 -0.000433843 0.001828279 2 1 -0.000176000 -0.000653313 -0.002014931 3 1 -0.000418652 -0.000288209 -0.000299728 4 6 -0.000599068 0.001282499 -0.000431939 5 6 0.001396603 0.001120070 0.001739150 6 1 0.000392286 -0.000014981 -0.000152111 7 1 -0.000861211 0.001373737 -0.000003517 8 1 -0.000409941 -0.000120335 0.000363297 9 1 0.000636313 -0.000625963 -0.002823602 10 6 0.000653481 -0.002818326 0.001087239 11 6 -0.001087563 -0.000101028 0.001242105 12 1 -0.001413603 0.000398248 0.000597788 13 6 -0.000844693 0.001713907 -0.001745541 14 1 0.000647160 -0.000246827 -0.000375017 15 1 0.000756997 -0.000745092 0.001069431 16 1 -0.000659617 0.000159455 -0.000080904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823602 RMS 0.001094649 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.002015( 1) 3 H 1 -0.000309( 2) 2 0.000362( 16) 4 C 1 0.001613( 3) 3 -0.000077( 17) 2 0.001281( 30) 0 5 C 4 -0.000449( 4) 1 -0.004602( 18) 3 -0.000034( 31) 0 6 H 5 0.000400( 5) 4 0.000024( 19) 1 -0.000227( 32) 0 7 H 5 0.001533( 6) 4 -0.000815( 20) 1 0.000588( 33) 0 8 H 4 0.000486( 7) 1 -0.000541( 21) 5 -0.000163( 34) 0 9 H 5 0.002045( 8) 4 0.015484( 22) 1 -0.003902( 35) 0 10 C 5 0.001312( 9) 4 -0.020060( 23) 1 0.002199( 36) 0 11 C 10 -0.000941( 10) 5 -0.004915( 24) 4 0.005696( 37) 0 12 H 10 0.001551( 11) 5 0.000312( 25) 4 -0.000576( 38) 0 13 C 11 -0.000531( 12) 10 -0.004652( 26) 5 -0.001925( 39) 0 14 H 11 0.000769( 13) 10 -0.000332( 27) 5 0.000080( 40) 0 15 H 13 0.001392( 14) 11 0.000887( 28) 10 0.000738( 41) 0 16 H 13 0.000631( 15) 11 -0.000436( 29) 10 -0.000294( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020060255 RMS 0.004344660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 81 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37683 B2 0.00657 0.36916 B3 0.01216 0.00805 0.49360 B4 0.00452 -0.00762 0.08788 0.77281 B5 0.00120 -0.00069 -0.00181 0.00516 0.39764 B6 -0.00001 -0.00148 -0.00058 0.01262 0.00374 B7 0.00084 -0.00067 0.00774 0.00638 0.00058 B8 -0.00129 -0.00384 -0.00013 0.00499 -0.00235 B9 0.00273 0.01486 -0.06351 -0.06752 -0.00633 B10 0.00007 -0.00139 -0.00170 0.02491 0.00059 B11 -0.00080 -0.00228 -0.00457 0.00251 -0.00382 B12 -0.00610 0.00452 0.00255 -0.01279 -0.00140 B13 0.00025 -0.00053 -0.00019 0.00319 0.00006 B14 0.01065 0.00250 -0.01080 -0.00211 0.00056 B15 -0.00212 -0.00195 -0.00045 -0.00657 -0.00026 A1 0.00653 0.02258 -0.02381 -0.02239 -0.00100 A2 -0.00916 0.01108 -0.00122 0.00183 0.00447 A3 0.02188 -0.02547 0.10395 0.22471 -0.01380 A4 -0.00002 -0.00024 -0.00172 0.01347 0.00115 A5 0.00179 -0.00112 0.01132 0.00985 -0.02183 A6 -0.00113 0.00390 0.03990 -0.04426 -0.00609 A7 0.00399 -0.01125 -0.03900 0.00477 -0.01317 A8 0.03594 0.02236 -0.11442 -0.02040 0.02073 A9 0.00925 0.02453 -0.25148 -0.22962 -0.01229 A10 0.00128 0.00607 0.00460 0.00416 0.00569 A11 -0.00084 -0.01724 -0.06597 0.03409 -0.00642 A12 0.00118 -0.00141 -0.00202 -0.00087 0.00090 A13 0.00195 -0.00143 0.02936 0.01468 0.00006 A14 -0.00425 -0.00065 -0.00606 0.00915 -0.00121 D1 0.00230 -0.00041 0.03392 -0.03241 -0.00373 D2 -0.00898 0.01197 0.01515 -0.05856 -0.00531 D3 0.00024 -0.00001 -0.00955 0.00242 0.00821 D4 0.00035 -0.00018 0.00661 -0.00042 -0.00408 D5 -0.00074 -0.00170 -0.00296 0.01115 0.00113 D6 0.00302 0.00109 0.01063 0.02188 -0.00604 D7 0.01304 0.03326 -0.02959 -0.13262 -0.00434 D8 0.00027 0.03323 0.05234 -0.20407 0.00041 D9 -0.00177 -0.00043 -0.00113 0.00539 -0.00068 D10 0.01127 0.02303 -0.10031 -0.24358 -0.00818 D11 0.00148 0.00048 0.00249 -0.00014 0.00098 D12 0.00775 0.00321 0.05126 0.03785 0.00086 D13 -0.00113 0.00181 -0.00002 -0.05105 -0.00182 B6 B7 B8 B9 B10 B6 0.39458 B7 0.00155 0.38830 B8 0.00154 -0.00201 0.17227 B9 -0.00230 0.00238 -0.10873 0.37929 B10 0.00960 0.00296 0.00626 -0.03604 0.74466 B11 -0.00016 -0.00012 0.00162 0.00232 0.00832 B12 -0.00031 0.00036 0.00219 -0.06201 0.06336 B13 0.00051 -0.00096 -0.00269 0.00318 0.00848 B14 0.00053 0.00020 -0.00130 0.01114 0.00232 B15 -0.00020 0.00016 0.00133 0.01042 -0.00157 A1 -0.00065 0.00215 -0.00189 -0.01660 -0.00002 A2 -0.00117 0.00764 0.00018 -0.01176 0.01290 A3 0.01305 -0.02455 0.01697 -0.04789 0.07716 A4 -0.02111 0.00406 -0.00397 0.00055 -0.01658 A5 0.00052 -0.00300 -0.00452 0.00981 -0.02123 A6 0.00030 0.00083 0.00018 -0.00104 -0.00429 A7 0.00251 0.01055 1.25713 -0.72370 0.07459 A8 -0.00146 -0.00864 -1.22216 1.58023 -0.17352 A9 0.00728 -0.00066 0.03839 0.93715 0.01611 A10 -0.00083 0.00070 -0.00020 0.02877 -0.01132 A11 0.00725 0.00026 0.02030 -0.00404 0.26769 A12 -0.00011 0.00053 -0.00161 0.00988 0.03703 A13 -0.00104 0.00043 -0.00304 -0.03202 -0.00824 A14 0.00070 -0.00119 0.00031 -0.01985 0.01994 D1 -0.00166 -0.00055 -0.00161 -0.02732 0.02986 D2 -0.00021 -0.00111 -0.00151 0.02951 -0.02829 D3 0.00912 0.00048 0.00380 -0.03065 0.00173 D4 -0.00809 -0.00065 -0.00138 0.02171 0.00355 D5 -0.00015 0.00575 0.00105 -0.00275 0.00507 D6 -0.00499 -0.00614 -0.13877 0.12380 0.09155 D7 0.00280 0.00677 0.14263 0.39564 -0.28372 D8 -0.00631 0.00475 -0.01423 0.17272 -0.20229 D9 0.00138 -0.00065 -0.00228 0.00041 0.04013 D10 -0.00138 0.00333 0.01760 0.52597 -0.08905 D11 -0.00122 0.00037 0.00550 -0.00907 0.00040 D12 -0.00227 -0.00041 -0.00296 -0.02671 -0.04172 D13 0.00072 0.00152 -0.00067 0.03898 -0.01726 B11 B12 B13 B14 B15 B11 0.39313 B12 -0.00080 0.49670 B13 -0.00026 0.00750 0.38671 B14 -0.00010 -0.00027 0.00127 0.38406 B15 -0.00061 0.00931 -0.00011 0.00303 0.37128 A1 -0.00190 0.03674 -0.00037 -0.00514 -0.00024 A2 -0.00005 0.00744 0.00048 -0.00293 -0.00044 A3 0.01612 -0.12097 0.00633 0.01126 -0.00846 A4 0.00014 0.00197 -0.00107 -0.00070 -0.00270 A5 -0.00098 0.00258 -0.00039 -0.00034 0.00094 A6 0.00012 -0.00176 0.00000 -0.00024 0.00182 A7 -0.01145 0.01868 0.02636 0.00748 -0.01626 A8 0.01600 -0.32824 -0.02088 0.01898 0.03904 A9 0.01175 -0.20955 -0.00537 0.05241 0.02133 A10 -0.00742 0.01454 -0.00328 0.00097 0.00193 A11 0.00676 0.00216 -0.01858 0.03365 -0.02406 A12 0.00358 -0.04364 0.00200 0.00127 -0.00389 A13 -0.00230 0.05462 -0.00157 -0.00095 -0.01130 A14 0.00441 0.04572 0.00479 -0.01317 0.00025 D1 -0.00201 0.04233 0.00024 0.00297 0.00048 D2 -0.00200 0.03529 -0.00086 -0.00169 0.00224 D3 -0.00342 -0.00957 -0.00084 -0.00094 -0.00205 D4 0.00193 0.00400 -0.00106 0.00023 -0.00158 D5 0.00166 -0.00688 0.00012 0.00111 -0.00068 D6 -0.06391 0.00813 -0.01113 0.00233 0.00558 D7 0.06486 -0.10724 0.01104 0.00087 0.01631 D8 -0.04303 0.09512 -0.01122 -0.01914 0.02402 D9 -0.00364 -0.01020 0.00429 0.00131 -0.00069 D10 -0.00606 -0.03340 0.00380 0.01305 0.03298 D11 -0.00069 -0.00249 -0.00606 -0.00082 0.00045 D12 -0.00323 -0.00989 0.00135 0.00092 0.01261 D13 -0.00210 0.00950 -0.00180 -0.01263 -0.00378 A1 A2 A3 A4 A5 A1 0.26588 A2 0.10229 0.30411 A3 -0.10676 0.07519 1.23242 A4 -0.00162 0.00023 -0.02863 0.26912 A5 -0.00516 -0.00727 0.01871 0.09655 0.26823 A6 0.00401 0.02491 0.13797 -0.02067 0.00761 A7 0.00083 0.02810 0.16042 0.00543 -0.01225 A8 -0.15637 -0.03030 0.42301 -0.00694 0.01274 A9 -0.12746 -0.02679 0.17253 -0.01349 -0.01102 A10 -0.00479 -0.00173 0.02958 -0.00687 -0.00075 A11 -0.05190 0.09526 0.50275 -0.00984 -0.01542 A12 -0.00184 0.00270 0.01022 -0.00093 0.00045 A13 0.00721 -0.01434 -0.03181 -0.00005 -0.00051 A14 -0.00839 0.01778 0.08576 -0.00013 -0.00256 D1 -0.01706 -0.07718 -0.12559 -0.00237 0.00642 D2 0.05429 -0.05519 -0.27463 -0.00118 0.00212 D3 0.00380 0.00036 -0.02504 -0.01069 -0.04739 D4 -0.00448 -0.00408 -0.00867 0.04678 0.01666 D5 0.00274 -0.00430 -0.00791 -0.00473 0.00351 D6 -0.00917 0.01199 0.01369 0.00609 -0.00076 D7 -0.02334 -0.12396 -0.23476 -0.02877 0.02749 D8 0.06993 -0.16280 -0.88777 0.00949 0.01915 D9 -0.00063 0.00301 0.00989 -0.00199 -0.00116 D10 -0.02660 -0.10057 -0.46075 -0.00841 0.00637 D11 0.00223 -0.00533 -0.01265 0.00129 0.00079 D12 0.00050 -0.00973 0.01927 -0.00090 0.00036 D13 0.01539 -0.01403 -0.17595 0.00161 0.00224 A6 A7 A8 A9 A10 A6 0.29840 A7 -0.00038 13.16922 A8 0.00948 -13.07693 17.37131 A9 -0.00035 -0.02797 3.96074 4.77525 A10 -0.00107 -0.05640 0.08379 0.06684 0.19729 A11 -0.00544 0.25790 0.11120 0.62486 0.02682 A12 0.00088 -0.00721 0.03570 0.02171 -0.00612 A13 -0.00038 -0.00614 -0.14368 -0.21211 -0.00302 A14 -0.00005 0.01789 -0.04722 -0.02106 -0.00011 D1 -0.00405 -0.03659 -0.26147 -0.10018 0.00119 D2 0.00020 -0.00755 -0.18590 -0.02844 -0.00230 D3 -0.00857 -0.01147 0.04829 -0.00784 -0.00820 D4 -0.00492 0.01448 -0.05039 0.03341 -0.00582 D5 -0.02633 0.01748 -0.00446 0.00407 0.00172 D6 0.00145 -0.96209 1.08793 -0.03269 0.11497 D7 0.00268 0.89563 1.00008 2.07230 -0.09898 D8 0.00675 0.00464 0.02566 0.14001 0.02096 D9 0.00115 -0.10094 0.16917 0.02534 -0.00093 D10 0.00237 -0.08968 2.10225 2.32785 -0.01036 D11 -0.00044 -0.05174 0.03119 -0.02475 -0.02798 D12 0.00006 -0.04090 -0.05209 -0.28990 -0.00173 D13 0.00062 0.02695 0.00299 0.08539 0.00438 A11 A12 A13 A14 D1 A11 1.15843 A12 0.14989 0.29863 A13 -0.04138 0.00368 0.27636 A14 0.06203 -0.02118 0.07989 0.27784 D1 -0.00190 -0.00139 0.00768 -0.00725 0.23423 D2 -0.18054 -0.00447 0.01526 -0.02186 0.12070 D3 -0.01430 -0.00092 0.00224 0.00142 0.00363 D4 0.00114 -0.00018 -0.00146 -0.00312 0.00586 D5 0.01523 0.00078 -0.00201 0.00408 0.00930 D6 0.10227 -0.01455 0.00930 0.01238 -0.01120 D7 -0.42828 0.02246 -0.05534 -0.10797 -0.07225 D8 -0.80274 -0.03603 0.05704 -0.14565 0.07373 D9 0.00833 0.01805 -0.00163 0.00378 -0.00643 D10 -0.19572 -0.01991 -0.05992 -0.10961 -0.02174 D11 0.01565 0.02648 -0.00114 -0.00046 0.00486 D12 -0.12268 0.00410 0.00074 -0.06419 -0.00715 D13 -0.11489 0.00648 0.05048 0.00801 0.00632 D2 D3 D4 D5 D6 D2 0.25574 D3 -0.00118 0.15204 D4 -0.00039 -0.03196 0.13743 D5 0.02812 -0.02101 -0.01655 0.10009 D6 -0.01363 0.00127 -0.01050 0.00728 2.78868 D7 0.20604 -0.09052 -0.03967 -0.01963 -2.74014 D8 0.35521 0.01147 0.01161 -0.03049 0.49099 D9 -0.00494 -0.00123 -0.00461 -0.00092 0.38750 D10 0.13159 0.00467 0.01852 -0.01634 0.07324 D11 0.00832 0.00086 0.00046 -0.00240 0.01287 D12 -0.00139 -0.00047 -0.00100 -0.00107 -0.02162 D13 0.04048 0.00111 0.00003 -0.00564 0.00768 D7 D8 D9 D10 D11 D7 4.54747 D8 0.45271 1.78944 D9 -0.35810 -0.13365 0.27516 D10 1.43943 1.00345 0.03281 1.98525 D11 -0.00715 0.02239 0.00374 -0.05469 0.09951 D12 0.00153 0.05392 -0.01143 -0.07613 -0.01080 D13 0.11943 0.26832 0.00577 0.26821 -0.01622 D12 D13 D12 0.20749 D13 -0.08575 0.21804 ANGLE THETA= 94.35060 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 70 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05628 -0.00207 0.00000 -0.00544 -0.00544 2.05084 B2 2.04984 -0.00041 0.00000 -0.00103 -0.00103 2.04881 B3 2.84559 0.00061 0.00000 0.00270 0.00270 2.84828 B4 2.48638 0.00001 0.00000 -0.00001 -0.00001 2.48637 B5 2.02769 0.00042 0.00000 0.00110 0.00110 2.02879 B6 2.02515 0.00153 0.00000 0.00364 0.00364 2.02878 B7 2.03337 0.00045 0.00000 0.00102 0.00102 2.03439 B8 7.45539 0.00201 0.00000 0.00376 0.00376 7.45915 B9 6.40280 0.00037 0.00000 -0.00045 -0.00045 6.40235 B10 2.48649 -0.00032 0.00000 0.00014 0.00014 2.48663 B11 2.02460 0.00162 0.00000 0.00413 0.00413 2.02873 B12 2.85280 -0.00047 0.00000 -0.00209 -0.00209 2.85070 B13 2.03238 0.00083 0.00000 0.00196 0.00196 2.03434 B14 2.04655 0.00155 0.00000 0.00396 0.00396 2.05052 B15 2.04717 0.00059 0.00000 0.00147 0.00147 2.04864 A1 1.87654 0.00047 0.00000 0.00343 0.00343 1.87997 A2 1.92606 0.00004 0.00000 0.00095 0.00095 1.92701 A3 2.17264 -0.00020 0.00000 -0.00083 -0.00083 2.17181 A4 2.12486 0.00001 0.00000 0.00007 0.00007 2.12493 A5 2.12984 -0.00042 0.00000 -0.00174 -0.00174 2.12810 A6 2.02183 -0.00026 0.00000 -0.00113 -0.00113 2.02070 A7 1.61830 0.00198 0.00000 0.00088 0.00088 1.61918 A8 1.37001 -0.00104 0.00000 0.00006 0.00006 1.37007 A9 1.36954 -0.00017 0.00000 -0.00019 -0.00019 1.36936 A10 1.36917 0.00001 0.00000 -0.00022 -0.00022 1.36895 A11 2.17095 -0.00033 0.00000 0.00018 0.00018 2.17113 A12 2.09207 -0.00027 0.00000 -0.00186 -0.00186 2.09021 A13 1.91643 0.00035 0.00000 0.00218 0.00218 1.91861 A14 1.92706 -0.00013 0.00000 -0.00024 -0.00024 1.92682 D1 2.08884 0.00073 0.00000 0.00641 0.00641 2.09525 D2 0.45519 -0.00028 0.00000 -0.00314 -0.00314 0.45205 D3 -0.04138 0.00012 0.00000 0.00102 0.00102 -0.04036 D4 3.09408 0.00025 0.00000 0.00158 0.00158 3.09566 D5 3.08789 0.00001 0.00000 -0.00044 -0.00044 3.08745 D6 1.12157 -0.00034 0.00000 0.00053 0.00053 1.12210 D7 1.15506 0.00031 0.00000 0.00069 0.00069 1.15575 D8 -0.91240 -0.00003 0.00000 -0.00021 -0.00021 -0.91261 D9 1.29156 -0.00023 0.00000 -0.00142 -0.00142 1.29014 D10 1.15634 -0.00003 0.00000 -0.00012 -0.00012 1.15621 D11 -1.93098 0.00006 0.00000 0.00108 0.00108 -1.92989 D12 -3.76296 0.00041 0.00000 0.00373 0.00373 -3.75922 D13 0.44988 -0.00003 0.00000 0.00099 0.00099 0.45086 Item Value Threshold Pt 81 Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.006410 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in energy=-3.572998D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085256( 1) 3 3 H 1 1.084184( 2) 2 107.714( 16) 4 4 C 1 1.507246( 3) 3 110.409( 17) 2 120.049( 30) 0 5 5 C 4 1.315732( 4) 1 124.436( 18) 3 25.901( 31) 0 6 6 H 5 1.073591( 5) 4 121.749( 19) 1 -2.312( 32) 0 7 7 H 5 1.073585( 6) 4 121.931( 20) 1 177.368( 33) 0 8 8 H 4 1.076555( 7) 1 115.778( 21) 5 176.898( 34) 0 9 9 H 5 3.947210( 8) 4 92.772( 22) 1 64.292( 35) 0 10 10 C 5 3.387979( 9) 4 78.499( 23) 1 66.220( 36) 0 11 11 C 10 1.315868( 10) 5 78.458( 24) 4 -52.289( 37) 0 12 12 H 10 1.073556( 11) 5 78.435( 25) 4 73.919( 38) 0 13 13 C 11 1.508528( 12) 10 124.397( 26) 5 66.246( 39) 0 14 14 H 11 1.076528( 13) 10 119.760( 27) 5 -110.575( 40) 0 15 15 H 13 1.085086( 14) 11 109.928( 28) 10 -215.388( 41) 0 16 16 H 13 1.084094( 15) 11 110.398( 29) 10 25.833( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085256 3 1 0 1.032778 0.000000 -0.329886 4 6 0 -0.715920 1.222769 -0.513891 5 6 0 -0.374522 1.883664 -1.599163 6 1 0 0.481917 1.605770 -2.183872 7 1 0 -0.938540 2.726339 -1.951823 8 1 0 -1.589747 1.520917 0.039739 9 1 0 -1.180297 -1.182211 -3.951099 10 6 0 -1.374743 -1.080458 -2.899906 11 6 0 -0.506618 -1.471119 -1.991473 12 1 0 -2.313980 -0.635749 -2.630480 13 6 0 -0.695746 -1.303535 -0.504260 14 1 0 0.432355 -1.898758 -2.298665 15 1 0 -0.270250 -2.152547 0.020664 16 1 0 -1.751063 -1.258387 -0.260278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085256 0.000000 3 H 1.084184 1.751930 0.000000 4 C 1.507246 2.136581 2.141720 0.000000 5 C 2.499156 3.300691 2.672030 1.315732 0.000000 6 H 2.753187 3.673954 2.513803 2.090536 1.073591 7 H 3.481866 4.187795 3.734929 2.092350 1.073585 8 H 2.200469 2.435896 3.054087 1.076555 2.072283 9 H 4.289744 5.306184 4.405508 4.220660 3.947210 10 C 3.386261 4.351877 3.683551 3.381120 3.387979 11 C 2.527215 3.447770 2.700889 3.079625 3.380226 12 H 3.560633 4.423277 4.110681 3.238493 3.342538 13 C 1.561264 2.170213 2.171959 2.526403 3.385297 14 H 3.012653 3.904246 2.800336 3.774638 3.930277 15 H 2.169544 2.416579 2.540517 3.446321 4.350369 16 H 2.171981 2.541696 3.055839 2.700365 3.682386 6 7 8 9 10 6 H 0.000000 7 H 1.824066 0.000000 8 H 3.040302 2.417319 0.000000 9 H 3.695793 4.396853 4.837493 0.000000 10 C 3.343010 3.947257 3.931271 1.073857 0.000000 11 C 3.237509 4.219808 3.775085 2.092235 1.315868 12 H 3.611219 3.695409 3.507961 1.824251 1.073556 13 C 3.559781 4.288854 3.012093 3.482845 2.499985 14 H 3.506758 4.836442 4.609903 2.417565 2.072850 15 H 4.421615 5.304794 3.903303 4.188632 3.301365 16 H 4.109721 4.404493 2.800100 3.735470 2.672249 11 12 13 14 15 11 C 0.000000 12 H 2.091108 0.000000 13 C 1.508528 2.754167 0.000000 14 H 1.076528 3.040995 2.201544 0.000000 15 H 2.137500 3.675061 1.085086 2.436668 0.000000 16 H 2.142647 2.514441 1.084094 3.054900 1.752500 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7144 H2-C1-C4=109.9346 H3-C1-C4=110.4093 C1-C4-C5=124.4356 C4-C5-H6=121.7495 C4-C5-H7=121.9311 H6-C5-H7=116.3187 C1-C4-H8=115.7777 C5-C4-H8=119.715 C4-C5-H9= 92.7721 H6-C5-H9= 68.7327 H7-C5-H9=107.8596 C4-C5-C10= 78.4991 H6-C5-C10= 78.4601 H7-C5-C10=113.9226 H9-C5-C10= 14.4013 C5-C10-C11= 78.4583 C5-C10-H12= 78.435 C11-C10-H12=121.7972 C10-C11-C13=124.3967 C10-C11-H14=119.7602 C13-C11-H14=115.7729 C11-C13-H15=109.9282 C11-C13-H16=110.3985 H15-C13-H16=107.7843 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743074 1.158134 0.242250 2 1 0 1.209143 2.092547 -0.053442 3 1 0 0.761326 1.108569 1.325147 4 6 0 1.499435 -0.003359 -0.349899 5 6 0 1.674232 -1.161059 0.250374 6 1 0 1.308497 -1.343589 1.243107 7 1 0 2.185181 -1.976260 -0.226032 8 1 0 1.867150 0.139246 -1.351608 9 1 0 -2.188344 -1.973709 0.226279 10 6 0 -1.676482 -1.159079 -0.250737 11 6 0 -1.499499 -0.002029 0.350446 12 1 0 -1.310551 -1.342727 -1.243154 13 6 0 -0.740991 1.159264 -0.242615 14 1 0 -1.866502 0.141272 1.352287 15 1 0 -1.205050 2.094221 0.053894 16 1 0 -0.759457 1.109200 -1.325395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8747418 2.8867146 2.0532330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3532216163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689126634 A.U. after 9 cycles Convg = 0.6879D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636580 -0.000237389 -0.000599925 2 1 0.000045708 -0.000083546 -0.000132441 3 1 -0.000049338 -0.000063628 -0.000194794 4 6 -0.000147397 0.000655485 0.000333299 5 6 0.000715144 0.002187167 0.001341475 6 1 0.000006860 0.000246308 0.000085558 7 1 -0.000017704 0.000190530 0.000213570 8 1 -0.000032824 -0.000055983 0.000073282 9 1 -0.000041778 -0.000275930 0.000111124 10 6 -0.000160342 -0.002450101 -0.000980326 11 6 -0.000277743 -0.000499627 0.000272102 12 1 -0.000037041 -0.000295880 -0.000081554 13 6 -0.000481662 0.000577160 -0.000478247 14 1 0.000038815 -0.000015144 0.000037748 15 1 -0.000158301 -0.000005933 0.000038718 16 1 -0.000038978 0.000126512 -0.000039590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450101 RMS 0.000597365 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000132( 1) 3 H 1 0.000012( 2) 2 -0.000094( 16) 4 C 1 0.000297( 3) 3 -0.000185( 17) 2 0.000163( 30) 0 5 C 4 -0.000655( 4) 1 -0.003597( 18) 3 -0.000389( 31) 0 6 H 5 -0.000105( 5) 4 0.000263( 19) 1 -0.000346( 32) 0 7 H 5 0.000089( 6) 4 -0.000315( 20) 1 0.000386( 33) 0 8 H 4 0.000049( 7) 1 -0.000172( 21) 5 -0.000015( 34) 0 9 H 5 0.000157( 8) 4 -0.001857( 22) 1 -0.000454( 35) 0 10 C 5 0.003044( 9) 4 -0.000577( 23) 1 -0.000768( 36) 0 11 C 10 -0.000777( 10) 5 -0.001371( 24) 4 0.004360( 37) 0 12 H 10 -0.000111( 11) 5 0.000578( 25) 4 -0.000095( 38) 0 13 C 11 -0.000310( 12) 10 -0.003087( 26) 5 -0.001144( 39) 0 14 H 11 0.000029( 13) 10 0.000098( 27) 5 0.000004( 40) 0 15 H 13 -0.000039( 14) 11 0.000154( 28) 10 -0.000269( 41) 0 16 H 13 0.000034( 15) 11 -0.000070( 29) 10 -0.000248( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004359853 RMS 0.001205200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 81 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37350 B2 0.00508 0.36873 B3 0.01651 0.00948 0.48906 B4 0.00613 -0.00722 0.08649 0.77247 B5 0.00089 -0.00052 -0.00208 0.00489 0.39802 B6 0.00140 -0.00055 -0.00307 0.01154 0.00426 B7 0.00203 -0.00024 0.00642 0.00595 0.00055 B8 -0.00220 -0.00315 -0.00136 0.00394 -0.00100 B9 0.00487 0.01447 -0.06336 -0.06673 -0.00789 B10 0.00588 -0.00037 -0.00583 0.02424 -0.00092 B11 -0.00030 -0.00143 -0.00662 0.00141 -0.00294 B12 -0.01182 0.00333 0.00700 -0.01188 -0.00013 B13 0.00141 0.00003 -0.00179 0.00257 0.00022 B14 0.01269 0.00354 -0.01375 -0.00327 0.00092 B15 -0.00236 -0.00173 -0.00087 -0.00690 0.00016 A1 0.01117 0.02367 -0.02770 -0.02330 -0.00186 A2 -0.00731 0.01148 -0.00270 0.00151 0.00408 A3 0.02662 -0.02503 0.10145 0.22470 -0.01556 A4 0.00156 -0.00005 -0.00265 0.01341 0.00062 A5 0.00028 -0.00164 0.01294 0.01036 -0.02176 A6 -0.00129 0.00370 0.04040 -0.04401 -0.00627 A7 -0.01333 -0.00656 -0.04362 -0.00363 0.00144 A8 0.04117 0.01440 -0.09870 -0.00905 0.00779 A9 0.03284 0.02736 -0.26536 -0.23060 -0.02017 A10 0.00124 0.00594 0.00490 0.00432 0.00554 A11 0.02356 -0.01335 -0.08244 0.03178 -0.01331 A12 0.00137 -0.00158 -0.00173 -0.00063 0.00060 A13 -0.00111 -0.00167 0.03089 0.01463 0.00125 A14 -0.00171 -0.00034 -0.00757 0.00904 -0.00205 D1 0.00122 -0.00010 0.03360 -0.03296 -0.00279 D2 -0.00796 0.01233 0.01404 -0.05892 -0.00535 D3 0.00375 0.00071 -0.01227 0.00188 0.00742 D4 -0.00123 -0.00039 0.00758 -0.00034 -0.00358 D5 0.00157 -0.00133 -0.00452 0.01094 0.00048 D6 0.01377 0.00154 0.00614 0.02258 -0.01072 D7 -0.01593 0.02914 -0.01115 -0.13057 0.00451 D8 -0.02028 0.02995 0.06619 -0.20214 0.00622 D9 -0.00508 -0.00128 0.00180 0.00613 -0.00016 D10 0.01050 0.02252 -0.09895 -0.24300 -0.00846 D11 -0.00053 0.00013 0.00390 0.00008 0.00151 D12 0.00199 0.00258 0.05450 0.03800 0.00287 D13 -0.00151 0.00172 0.00030 -0.05097 -0.00176 B6 B7 B8 B9 B10 B6 0.39435 B7 0.00091 0.38792 B8 0.00328 -0.00219 0.17707 B9 -0.00488 0.00223 -0.11435 0.38551 B10 0.00518 0.00160 0.00058 -0.03087 0.74496 B11 0.00041 -0.00059 0.00464 -0.00156 0.00328 B12 0.00382 0.00178 0.00698 -0.06611 0.06422 B13 0.00007 -0.00140 -0.00220 0.00222 0.00620 B14 -0.00018 -0.00059 -0.00017 0.00912 -0.00208 B15 0.00032 0.00009 0.00281 0.00868 -0.00337 A1 -0.00385 0.00094 -0.00520 -0.01399 -0.00155 A2 -0.00249 0.00717 -0.00129 -0.01053 0.01251 A3 0.00895 -0.02548 0.01050 -0.04142 0.08004 A4 -0.02242 0.00373 -0.00592 0.00246 -0.01591 A5 0.00136 -0.00253 -0.00418 0.00987 -0.01967 A6 0.00021 0.00095 -0.00044 -0.00022 -0.00317 A7 0.02524 0.01108 1.30952 -0.78261 0.02274 A8 -0.01640 -0.00582 -1.26794 1.63479 -0.11478 A9 -0.01229 -0.00559 0.00926 0.96557 0.02603 A10 -0.00095 0.00076 -0.00072 0.02943 -0.01052 A11 -0.01180 -0.00528 -0.00541 0.01993 0.27160 A12 -0.00049 0.00057 -0.00268 0.01114 0.03832 A13 0.00165 0.00101 0.00131 -0.03641 -0.01035 A14 -0.00139 -0.00172 -0.00280 -0.01683 0.02096 D1 -0.00022 -0.00052 0.00174 -0.03109 0.02651 D2 -0.00077 -0.00143 -0.00170 0.02943 -0.02940 D3 0.00657 -0.00039 0.00082 -0.02809 0.00125 D4 -0.00679 -0.00031 0.00051 0.01989 0.00299 D5 -0.00195 0.00522 -0.00138 -0.00048 0.00544 D6 -0.01495 -0.00800 -0.15590 0.14148 0.10161 D7 0.02605 0.01311 0.17548 0.36432 -0.29171 D8 0.00974 0.00941 0.00745 0.15249 -0.20564 D9 0.00357 0.00025 -0.00025 -0.00105 0.04170 D10 -0.00124 0.00368 0.01667 0.52735 -0.08666 D11 0.00032 0.00083 0.00750 -0.01090 0.00023 D12 0.00259 0.00077 0.00445 -0.03401 -0.04457 D13 0.00098 0.00162 -0.00042 0.03879 -0.01711 B11 B12 B13 B14 B15 B11 0.39471 B12 0.00370 0.49483 B13 -0.00033 0.00971 0.38631 B14 -0.00008 0.00397 0.00058 0.38286 B15 0.00032 0.01083 0.00003 0.00336 0.37174 A1 -0.00522 0.03898 -0.00215 -0.00851 -0.00130 A2 -0.00147 0.00814 -0.00023 -0.00430 -0.00091 A3 0.01096 -0.12257 0.00441 0.00746 -0.01049 A4 -0.00147 0.00169 -0.00170 -0.00194 -0.00331 A5 -0.00031 0.00092 0.00017 0.00067 0.00106 A6 -0.00018 -0.00277 0.00004 -0.00020 0.00163 A7 0.02391 0.06062 0.03440 0.02461 -0.00001 A8 -0.01184 -0.37854 -0.02436 0.01041 0.02493 A9 -0.01220 -0.21364 -0.01484 0.03386 0.01217 A10 -0.00771 0.01383 -0.00329 0.00093 0.00177 A11 -0.01549 0.00348 -0.02821 0.01497 -0.03218 A12 0.00291 -0.04474 0.00190 0.00103 -0.00422 A13 0.00114 0.05587 -0.00032 0.00152 -0.00994 A14 0.00185 0.04532 0.00377 -0.01516 -0.00072 D1 0.00024 0.04504 0.00074 0.00405 0.00152 D2 -0.00243 0.03645 -0.00123 -0.00237 0.00217 D3 -0.00621 -0.00847 -0.00220 -0.00355 -0.00299 D4 0.00350 0.00418 -0.00042 0.00147 -0.00099 D5 -0.00044 -0.00676 -0.00079 -0.00066 -0.00145 D6 -0.07704 0.00142 -0.01558 -0.00656 0.00022 D7 0.09261 -0.10588 0.02256 0.02332 0.02666 D8 -0.02427 0.09405 -0.00311 -0.00340 0.03086 D9 -0.00146 -0.01221 0.00555 0.00368 -0.00003 D10 -0.00635 -0.03564 0.00404 0.01345 0.03270 D11 0.00107 -0.00274 -0.00527 0.00070 0.00109 D12 0.00279 -0.00852 0.00368 0.00548 0.01493 D13 -0.00184 0.00930 -0.00166 -0.01236 -0.00370 A1 A2 A3 A4 A5 A1 0.26353 A2 0.10149 0.30386 A3 -0.10635 0.07559 1.23759 A4 -0.00167 0.00028 -0.02722 0.26949 A5 -0.00373 -0.00672 0.01971 0.09692 0.26765 A6 0.00476 0.02523 0.13909 -0.02032 0.00745 A7 -0.02668 0.01538 0.09737 -0.01329 -0.01162 A8 -0.12093 -0.01472 0.48810 0.01285 0.00808 A9 -0.12822 -0.02601 0.19352 -0.00791 -0.00557 A10 -0.00427 -0.00151 0.03042 -0.00661 -0.00084 A11 -0.05669 0.09434 0.51768 -0.00616 -0.00913 A12 -0.00108 0.00303 0.01169 -0.00049 0.00037 A13 0.00679 -0.01467 -0.03542 -0.00104 -0.00113 A14 -0.00850 0.01785 0.08797 0.00045 -0.00197 D1 -0.01885 -0.07800 -0.12964 -0.00358 0.00647 D2 0.05329 -0.05558 -0.27537 -0.00144 0.00252 D3 0.00246 -0.00006 -0.02401 -0.01050 -0.04638 D4 -0.00436 -0.00410 -0.00996 0.04645 0.01628 D5 0.00229 -0.00439 -0.00650 -0.00438 0.00411 D6 -0.00603 0.01385 0.02918 0.01045 0.00114 D7 -0.01976 -0.12378 -0.25606 -0.03424 0.02037 D8 0.07393 -0.16204 -0.90040 0.00637 0.01386 D9 0.00134 0.00370 0.01010 -0.00180 -0.00223 D10 -0.02486 -0.09986 -0.45854 -0.00770 0.00591 D11 0.00272 -0.00521 -0.01370 0.00104 0.00026 D12 0.00042 -0.01004 0.01369 -0.00240 -0.00093 D13 0.01560 -0.01396 -0.17595 0.00162 0.00212 A6 A7 A8 A9 A10 A6 0.29846 A7 -0.00777 13.72484 A8 0.01513 -13.58365 17.80454 A9 0.00490 -0.30711 4.25601 4.85816 A10 -0.00101 -0.06241 0.08866 0.07072 0.19734 A11 -0.00051 0.01917 0.37527 0.67949 0.03038 A12 0.00101 -0.01896 0.04593 0.02831 -0.00600 A13 -0.00112 0.03655 -0.18733 -0.22691 -0.00358 A14 0.00051 -0.01179 -0.01574 -0.01238 0.00031 D1 -0.00452 -0.00106 -0.29380 -0.11813 0.00081 D2 0.00030 -0.00754 -0.18311 -0.03239 -0.00224 D3 -0.00794 -0.03763 0.07951 -0.00508 -0.00777 D4 -0.00527 0.03239 -0.06953 0.02837 -0.00608 D5 -0.02586 -0.00508 0.02049 0.00923 0.00206 D6 0.00428 -1.13292 1.25855 0.03224 0.11713 D7 -0.00343 1.20548 0.66471 1.99101 -0.10345 D8 0.00260 0.20611 -0.19707 0.09373 0.01796 D9 0.00064 -0.08505 0.14699 0.02820 -0.00126 D10 0.00241 -0.10185 2.11020 2.33842 -0.01030 D11 -0.00083 -0.03339 0.01054 -0.02846 -0.02826 D12 -0.00125 0.03064 -0.12698 -0.31223 -0.00271 D13 0.00056 0.02898 0.00029 0.08558 0.00434 A11 A12 A13 A14 D1 A11 1.18662 A12 0.15573 0.29887 A13 -0.05215 0.00270 0.27887 A14 0.06769 -0.02047 0.07833 0.27875 D1 -0.01728 -0.00214 0.01042 -0.00916 0.23650 D2 -0.18503 -0.00442 0.01571 -0.02229 0.12069 D3 -0.01488 -0.00024 0.00144 0.00169 0.00194 D4 -0.00205 -0.00061 -0.00054 -0.00365 0.00701 D5 0.01790 0.00133 -0.00303 0.00461 0.00785 D6 0.15187 -0.01069 -0.00141 0.01924 -0.02216 D7 -0.47669 0.01500 -0.04016 -0.11645 -0.05231 D8 -0.82672 -0.04095 0.06614 -0.15045 0.08671 D9 0.01384 0.01758 -0.00166 0.00411 -0.00539 D10 -0.18542 -0.01971 -0.06137 -0.10848 -0.02251 D11 0.01404 0.02603 -0.00037 -0.00084 0.00604 D12 -0.13793 0.00243 0.00466 -0.06654 -0.00255 D13 -0.11439 0.00642 0.05050 0.00803 0.00646 D2 D3 D4 D5 D6 D2 0.25547 D3 -0.00189 0.15139 D4 -0.00012 -0.03209 0.13774 D5 0.02769 -0.02107 -0.01685 0.10034 D6 -0.01507 0.00554 -0.01456 0.01197 2.83359 D7 0.21115 -0.09165 -0.03482 -0.02420 -2.80830 D8 0.35899 0.01193 0.01431 -0.03276 0.44907 D9 -0.00420 -0.00002 -0.00485 -0.00040 0.38656 D10 0.13190 0.00605 0.01782 -0.01537 0.07861 D11 0.00870 0.00100 0.00067 -0.00256 0.00924 D12 -0.00045 -0.00138 0.00037 -0.00251 -0.03865 D13 0.04056 0.00123 0.00001 -0.00559 0.00749 D7 D8 D9 D10 D11 D7 4.62376 D8 0.49378 1.80984 D9 -0.36330 -0.13828 0.27357 D10 1.42687 0.99477 0.03163 1.98517 D11 -0.00406 0.02376 0.00322 -0.05552 0.09959 D12 0.02378 0.06682 -0.01196 -0.07875 -0.00975 D13 0.11900 0.26790 0.00560 0.26807 -0.01627 D12 D13 D12 0.21348 D13 -0.08577 0.21802 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 138.86504 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 70 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05084 -0.00001 0.00025 -0.00034 -0.00010 2.05074 B2 2.04881 -0.00003 0.00005 -0.00015 -0.00011 2.04871 B3 2.84828 0.00008 -0.00012 0.00064 0.00052 2.84880 B4 2.48637 0.00002 0.00000 0.00011 0.00011 2.48648 B5 2.02879 -0.00005 -0.00005 -0.00004 -0.00009 2.02870 B6 2.02878 -0.00004 -0.00016 0.00013 -0.00004 2.02874 B7 2.03439 0.00000 -0.00005 0.00007 0.00003 2.03442 B8 7.45915 -0.00012 -0.00012 0.00075 0.00063 7.45978 B9 6.40235 0.00009 0.00007 0.00041 0.00047 6.40282 B10 2.48663 0.00003 -0.00001 -0.00003 -0.00003 2.48660 B11 2.02873 -0.00007 -0.00019 0.00009 -0.00010 2.02863 B12 2.85070 -0.00007 0.00010 -0.00041 -0.00032 2.85039 B13 2.03434 0.00001 -0.00009 0.00016 0.00007 2.03442 B14 2.05052 -0.00002 -0.00018 0.00020 0.00002 2.05054 B15 2.04864 -0.00002 -0.00007 0.00006 -0.00001 2.04863 A1 1.87997 0.00007 -0.00016 0.00059 0.00044 1.88041 A2 1.92701 0.00000 -0.00004 -0.00027 -0.00031 1.92669 A3 2.17181 -0.00004 0.00004 -0.00018 -0.00014 2.17167 A4 2.12493 0.00004 0.00000 0.00029 0.00029 2.12521 A5 2.12810 -0.00004 0.00008 -0.00020 -0.00012 2.12798 A6 2.02070 0.00000 0.00005 0.00001 0.00006 2.02076 A7 1.61918 -0.00023 -0.00005 -0.00024 -0.00028 1.61889 A8 1.37007 0.00006 -0.00001 -0.00016 -0.00017 1.36990 A9 1.36936 0.00005 0.00000 0.00002 0.00002 1.36937 A10 1.36895 0.00001 0.00001 -0.00012 -0.00011 1.36884 A11 2.17113 0.00012 -0.00001 0.00029 0.00028 2.17141 A12 2.09021 -0.00001 0.00008 -0.00011 -0.00002 2.09019 A13 1.91861 -0.00005 -0.00010 -0.00016 -0.00026 1.91835 A14 1.92682 0.00004 0.00001 0.00012 0.00013 1.92695 D1 2.09525 -0.00007 -0.00029 -0.00038 -0.00067 2.09458 D2 0.45205 -0.00001 0.00013 0.00003 0.00016 0.45221 D3 -0.04036 0.00008 -0.00005 0.00074 0.00069 -0.03967 D4 3.09566 -0.00006 -0.00007 -0.00041 -0.00048 3.09518 D5 3.08745 0.00004 0.00002 0.00047 0.00049 3.08794 D6 1.12210 0.00005 -0.00002 0.00013 0.00011 1.12221 D7 1.15575 -0.00011 -0.00003 -0.00005 -0.00008 1.15567 D8 -0.91261 -0.00001 0.00001 -0.00014 -0.00012 -0.91274 D9 1.29014 -0.00008 0.00007 -0.00066 -0.00059 1.28954 D10 1.15621 -0.00004 0.00001 0.00005 0.00005 1.15627 D11 -1.92989 -0.00003 -0.00005 -0.00048 -0.00053 -1.93042 D12 -3.75922 -0.00015 -0.00018 -0.00075 -0.00092 -3.76015 D13 0.45086 0.00000 -0.00005 -0.00021 -0.00026 0.45060 Item Value Threshold Pt 81 Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in energy=-4.737647D-07 Optimization completed. -- Optimized point # 81 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0852 -DE/DX = -0.0001 ! ! B2 1.0841 -DE/DX = 0.0 ! ! B3 1.5075 -DE/DX = 0.0003 ! ! B4 1.3158 -DE/DX = -0.0007 ! ! B5 1.0735 -DE/DX = -0.0001 ! ! B6 1.0736 -DE/DX = 0.0001 ! ! B7 1.0766 -DE/DX = 0.0 ! ! B8 3.9475 -DE/DX = 0.0002 ! ! B9 3.3882 -DE/DX = 0.003 ! ! B10 1.3159 -DE/DX = -0.0008 ! ! B11 1.0735 -DE/DX = -0.0001 ! ! B12 1.5084 -DE/DX = -0.0003 ! ! B13 1.0766 -DE/DX = 0.0 ! ! B14 1.0851 -DE/DX = 0.0 ! ! B15 1.0841 -DE/DX = 0.0 ! ! A1 107.7395 -DE/DX = -0.0001 ! ! A2 110.3914 -DE/DX = -0.0002 ! ! A3 124.4273 -DE/DX = -0.0036 ! ! A4 121.7658 -DE/DX = 0.0003 ! ! A5 121.9242 -DE/DX = -0.0003 ! ! A6 115.781 -DE/DX = -0.0002 ! ! A7 92.7558 -DE/DX = -0.0019 ! ! A8 78.4895 -DE/DX = -0.0006 ! ! A9 78.4594 -DE/DX = -0.0014 ! ! A10 78.4288 -DE/DX = 0.0006 ! ! A11 124.4127 -DE/DX = -0.0031 ! ! A12 119.7589 -DE/DX = 0.0001 ! ! A13 109.9132 -DE/DX = 0.0002 ! ! A14 110.4059 -DE/DX = -0.0001 ! ! D1 120.0107 -DE/DX = 0.0002 ! ! D2 25.9098 -DE/DX = -0.0004 ! ! D3 -2.2727 -DE/DX = -0.0003 ! ! D4 177.341 -DE/DX = 0.0004 ! ! D5 176.9262 -DE/DX = 0.0 ! ! D6 64.2978 -DE/DX = -0.0005 ! ! D7 66.2149 -DE/DX = -0.0008 ! ! D8 -52.2959 -DE/DX = 0.0044 ! ! D9 73.8855 -DE/DX = -0.0001 ! ! D10 66.2493 -DE/DX = -0.0011 ! ! D11 -110.605 -DE/DX = 0.0 ! ! D12 -215.4405 -DE/DX = -0.0003 ! ! D13 25.8174 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.23682 NET REACTION COORDINATE UP TO THIS POINT = 8.07922 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081987( 1) 3 3 H 1 1.081989( 2) 2 108.125( 16) 4 4 C 1 1.510320( 3) 3 110.378( 17) 2 120.132( 30) 0 5 5 C 4 1.316373( 4) 1 124.343( 18) 3 25.311( 31) 0 6 6 H 5 1.071802( 5) 4 121.878( 19) 1 -1.936( 32) 0 7 7 H 5 1.074049( 6) 4 121.713( 20) 1 177.284( 33) 0 8 8 H 4 1.076938( 7) 1 115.697( 21) 5 177.094( 34) 0 9 9 H 5 3.962497( 8) 4 92.307( 22) 1 64.384( 35) 0 10 10 C 5 3.405358( 9) 4 78.221( 23) 1 66.272( 36) 0 11 11 C 10 1.316508( 10) 5 78.170( 24) 4 -52.247( 37) 0 12 12 H 10 1.072814( 11) 5 78.557( 25) 4 73.719( 38) 0 13 13 C 11 1.506267( 12) 10 124.564( 26) 5 66.261( 39) 0 14 14 H 11 1.078122( 13) 10 119.596( 27) 5 -110.671( 40) 0 15 15 H 13 1.086441( 14) 11 109.919( 28) 10 -215.980( 41) 0 16 16 H 13 1.084162( 15) 11 110.469( 29) 10 25.483( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081987 3 1 0 1.028302 0.000000 -0.336594 4 6 0 -0.720912 1.224488 -0.511842 5 6 0 -0.378473 1.889213 -1.595223 6 1 0 0.474776 1.613610 -2.182392 7 1 0 -0.947441 2.730362 -1.944974 8 1 0 -1.594805 1.518563 0.044600 9 1 0 -1.188342 -1.200252 -3.940580 10 6 0 -1.379141 -1.094032 -2.897288 11 6 0 -0.509844 -1.475617 -1.985197 12 1 0 -2.319298 -0.653881 -2.626549 13 6 0 -0.697383 -1.302756 -0.500682 14 1 0 0.431379 -1.902424 -2.292252 15 1 0 -0.275899 -2.153664 0.027202 16 1 0 -1.752221 -1.255145 -0.254804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081987 0.000000 3 H 1.081989 1.752077 0.000000 4 C 1.510320 2.135269 2.142389 0.000000 5 C 2.501421 3.298457 2.670635 1.316373 0.000000 6 H 2.755355 3.672236 2.513384 2.090890 1.071802 7 H 3.483597 4.185095 3.734344 2.091134 1.074049 8 H 2.202595 2.434257 3.054837 1.076938 2.075057 9 H 4.287299 5.298956 4.398048 4.225411 3.962497 10 C 3.390164 4.351271 3.681011 3.391040 3.405358 11 C 2.525549 3.441657 2.694667 3.083163 3.389900 12 H 3.564473 4.422662 4.108270 3.248860 3.361214 13 C 1.560192 2.165261 2.168429 2.527377 3.389453 14 H 3.009938 3.897537 2.792872 3.778255 3.939318 15 H 2.171435 2.413910 2.543925 3.449712 4.357481 16 H 2.170390 2.536272 3.051784 2.697822 3.683869 6 7 8 9 10 6 H 0.000000 7 H 1.823788 0.000000 8 H 3.041659 2.417839 0.000000 9 H 3.711469 4.414771 4.841366 0.000000 10 C 3.358483 3.964752 3.940415 1.065901 0.000000 11 C 3.248336 4.228874 3.776550 2.087991 1.316508 12 H 3.625691 3.714786 3.518443 1.817763 1.072814 13 C 3.564729 4.291218 3.010405 3.476269 2.500416 14 H 3.518018 4.846077 4.611881 2.415269 2.073053 15 H 4.431497 5.309818 3.901931 4.181488 3.300395 16 H 4.111552 4.403251 2.794258 3.729064 2.673550 11 12 13 14 15 11 C 0.000000 12 H 2.088231 0.000000 13 C 1.506267 2.751538 0.000000 14 H 1.078122 3.039217 2.200779 0.000000 15 H 2.136406 3.669772 1.086441 2.437875 0.000000 16 H 2.141582 2.511627 1.084162 3.055860 1.751111 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1248 H2-C1-C4=109.8097 H3-C1-C4=110.3781 C1-C4-C5=124.3429 C4-C5-H6=121.8782 C4-C5-H7=121.713 H6-C5-H7=116.4045 C1-C4-H8=115.6971 C5-C4-H8=119.8968 C4-C5-H9= 92.3067 H6-C5-H9= 68.7747 H7-C5-H9=108.035 C4-C5-C10= 78.2212 H6-C5-C10= 78.416 H7-C5-C10=113.9479 H9-C5-C10= 14.2099 C5-C10-C11= 78.1697 C5-C10-H12= 78.5566 C11-C10-H12=121.5158 C10-C11-C13=124.5643 C10-C11-H14=119.5965 C13-C11-H14=115.7739 C11-C13-H15=109.9185 C11-C13-H16=110.4686 H15-C13-H16=107.5571 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739701 1.158421 -0.244313 2 1 0 -1.200790 2.091298 0.052053 3 1 0 -0.754946 1.103756 -1.324812 4 6 0 -1.501832 -0.001291 0.351751 5 6 0 -1.685525 -1.157283 -0.250561 6 1 0 -1.321303 -1.343559 -1.241218 7 1 0 -2.198472 -1.969229 0.230282 8 1 0 -1.866240 0.145417 1.354486 9 1 0 2.192854 -1.968981 -0.224089 10 6 0 1.683015 -1.161165 0.248819 11 6 0 1.500324 -0.003233 -0.350355 12 1 0 1.320374 -1.341968 1.242163 13 6 0 0.742550 1.155636 0.242637 14 1 0 1.866382 0.140474 -1.354197 15 1 0 1.211045 2.091793 -0.048013 16 1 0 0.758108 1.104496 1.325480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8842478 2.8712702 2.0474465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2725389858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689179678 A.U. after 12 cycles Convg = 0.8089D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001882689 0.000810178 -0.002803140 2 1 0.000711860 0.000054555 0.002089474 3 1 0.001484158 0.000175809 -0.000098209 4 6 0.001363920 -0.000410131 0.000278596 5 6 -0.001873702 0.002184686 0.002523224 6 1 0.001161682 -0.000028784 -0.000389431 7 1 0.000461137 0.000139772 0.000160931 8 1 0.000219605 0.000016601 -0.000316391 9 1 0.001245177 -0.000880808 -0.005665254 10 6 -0.000772560 -0.002182148 0.005947857 11 6 0.000746763 -0.001092310 -0.002205389 12 1 -0.000698085 0.000148249 -0.000174194 13 6 -0.001141335 -0.000438083 0.000793349 14 1 -0.000769237 0.000446931 0.000494313 15 1 -0.000085576 0.000851222 -0.000368645 16 1 -0.000171117 0.000204262 -0.000267091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947857 RMS 0.001609371 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.002089( 1) 3 H 1 0.001441( 2) 2 -0.001455( 16) 4 C 1 -0.000969( 3) 3 -0.000634( 17) 2 -0.000106( 30) 0 5 C 4 -0.001519( 4) 1 -0.002746( 18) 3 -0.000453( 31) 0 6 H 5 0.001146( 5) 4 0.000008( 19) 1 -0.000749( 32) 0 7 H 5 -0.000187( 6) 4 0.000373( 20) 1 0.000751( 33) 0 8 H 4 -0.000337( 7) 1 0.000366( 21) 5 -0.000093( 34) 0 9 H 5 0.003785( 8) 4 0.032894( 22) 1 -0.006669( 35) 0 10 C 5 0.001042( 9) 4 -0.032566( 23) 1 0.007493( 36) 0 11 C 10 -0.002006( 10) 5 -0.000637( 24) 4 0.004525( 37) 0 12 H 10 0.000629( 11) 5 0.000551( 25) 4 0.000528( 38) 0 13 C 11 0.000400( 12) 10 -0.004752( 26) 5 0.000148( 39) 0 14 H 11 -0.000989( 13) 10 0.000454( 27) 5 0.000154( 40) 0 15 H 13 -0.000879( 14) 11 0.000097( 28) 10 0.000588( 41) 0 16 H 13 0.000115( 15) 11 -0.000566( 29) 10 -0.000442( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.032893962 RMS 0.007452939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 82 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37350 B2 0.00508 0.36873 B3 0.01651 0.00948 0.48906 B4 0.00613 -0.00722 0.08649 0.77247 B5 0.00089 -0.00052 -0.00208 0.00489 0.39802 B6 0.00140 -0.00055 -0.00307 0.01154 0.00426 B7 0.00203 -0.00024 0.00642 0.00595 0.00055 B8 -0.00220 -0.00315 -0.00136 0.00394 -0.00100 B9 0.00487 0.01447 -0.06336 -0.06673 -0.00789 B10 0.00588 -0.00037 -0.00583 0.02424 -0.00092 B11 -0.00030 -0.00143 -0.00662 0.00141 -0.00294 B12 -0.01182 0.00333 0.00700 -0.01188 -0.00013 B13 0.00141 0.00003 -0.00179 0.00257 0.00022 B14 0.01269 0.00354 -0.01375 -0.00327 0.00092 B15 -0.00236 -0.00173 -0.00087 -0.00690 0.00016 A1 0.01117 0.02367 -0.02770 -0.02330 -0.00186 A2 -0.00731 0.01148 -0.00270 0.00151 0.00408 A3 0.02662 -0.02503 0.10145 0.22470 -0.01556 A4 0.00156 -0.00005 -0.00265 0.01341 0.00062 A5 0.00028 -0.00164 0.01294 0.01036 -0.02176 A6 -0.00129 0.00370 0.04040 -0.04401 -0.00627 A7 -0.01333 -0.00656 -0.04362 -0.00363 0.00144 A8 0.04117 0.01440 -0.09870 -0.00905 0.00779 A9 0.03284 0.02736 -0.26536 -0.23060 -0.02017 A10 0.00124 0.00594 0.00490 0.00432 0.00554 A11 0.02356 -0.01335 -0.08244 0.03178 -0.01331 A12 0.00137 -0.00158 -0.00173 -0.00063 0.00060 A13 -0.00111 -0.00167 0.03089 0.01463 0.00125 A14 -0.00171 -0.00034 -0.00757 0.00904 -0.00205 D1 0.00122 -0.00010 0.03360 -0.03296 -0.00279 D2 -0.00796 0.01233 0.01404 -0.05892 -0.00535 D3 0.00375 0.00071 -0.01227 0.00188 0.00742 D4 -0.00123 -0.00039 0.00758 -0.00034 -0.00358 D5 0.00157 -0.00133 -0.00452 0.01094 0.00048 D6 0.01377 0.00154 0.00614 0.02258 -0.01072 D7 -0.01593 0.02914 -0.01115 -0.13057 0.00451 D8 -0.02028 0.02995 0.06619 -0.20214 0.00622 D9 -0.00508 -0.00128 0.00180 0.00613 -0.00016 D10 0.01050 0.02252 -0.09895 -0.24300 -0.00846 D11 -0.00053 0.00013 0.00390 0.00008 0.00151 D12 0.00199 0.00258 0.05450 0.03800 0.00287 D13 -0.00151 0.00172 0.00030 -0.05097 -0.00176 B6 B7 B8 B9 B10 B6 0.39435 B7 0.00091 0.38792 B8 0.00328 -0.00219 0.17707 B9 -0.00488 0.00223 -0.11435 0.38551 B10 0.00518 0.00160 0.00058 -0.03087 0.74496 B11 0.00041 -0.00059 0.00464 -0.00156 0.00328 B12 0.00382 0.00178 0.00698 -0.06611 0.06422 B13 0.00007 -0.00140 -0.00220 0.00222 0.00620 B14 -0.00018 -0.00059 -0.00017 0.00912 -0.00208 B15 0.00032 0.00009 0.00281 0.00868 -0.00337 A1 -0.00385 0.00094 -0.00520 -0.01399 -0.00155 A2 -0.00249 0.00717 -0.00129 -0.01053 0.01251 A3 0.00895 -0.02548 0.01050 -0.04142 0.08004 A4 -0.02242 0.00373 -0.00592 0.00246 -0.01591 A5 0.00136 -0.00253 -0.00418 0.00987 -0.01967 A6 0.00021 0.00095 -0.00044 -0.00022 -0.00317 A7 0.02524 0.01108 1.30952 -0.78261 0.02274 A8 -0.01640 -0.00582 -1.26794 1.63479 -0.11478 A9 -0.01229 -0.00559 0.00926 0.96557 0.02603 A10 -0.00095 0.00076 -0.00072 0.02943 -0.01052 A11 -0.01180 -0.00528 -0.00541 0.01993 0.27160 A12 -0.00049 0.00057 -0.00268 0.01114 0.03832 A13 0.00165 0.00101 0.00131 -0.03641 -0.01035 A14 -0.00139 -0.00172 -0.00280 -0.01683 0.02096 D1 -0.00022 -0.00052 0.00174 -0.03109 0.02651 D2 -0.00077 -0.00143 -0.00170 0.02943 -0.02940 D3 0.00657 -0.00039 0.00082 -0.02809 0.00125 D4 -0.00679 -0.00031 0.00051 0.01989 0.00299 D5 -0.00195 0.00522 -0.00138 -0.00048 0.00544 D6 -0.01495 -0.00800 -0.15590 0.14148 0.10161 D7 0.02605 0.01311 0.17548 0.36432 -0.29171 D8 0.00974 0.00941 0.00745 0.15249 -0.20564 D9 0.00357 0.00025 -0.00025 -0.00105 0.04170 D10 -0.00124 0.00368 0.01667 0.52735 -0.08666 D11 0.00032 0.00083 0.00750 -0.01090 0.00023 D12 0.00259 0.00077 0.00445 -0.03401 -0.04457 D13 0.00098 0.00162 -0.00042 0.03879 -0.01711 B11 B12 B13 B14 B15 B11 0.39471 B12 0.00370 0.49483 B13 -0.00033 0.00971 0.38631 B14 -0.00008 0.00397 0.00058 0.38286 B15 0.00032 0.01083 0.00003 0.00336 0.37174 A1 -0.00522 0.03898 -0.00215 -0.00851 -0.00130 A2 -0.00147 0.00814 -0.00023 -0.00430 -0.00091 A3 0.01096 -0.12257 0.00441 0.00746 -0.01049 A4 -0.00147 0.00169 -0.00170 -0.00194 -0.00331 A5 -0.00031 0.00092 0.00017 0.00067 0.00106 A6 -0.00018 -0.00277 0.00004 -0.00020 0.00163 A7 0.02391 0.06062 0.03440 0.02461 -0.00001 A8 -0.01184 -0.37854 -0.02436 0.01041 0.02493 A9 -0.01220 -0.21364 -0.01484 0.03386 0.01217 A10 -0.00771 0.01383 -0.00329 0.00093 0.00177 A11 -0.01549 0.00348 -0.02821 0.01497 -0.03218 A12 0.00291 -0.04474 0.00190 0.00103 -0.00422 A13 0.00114 0.05587 -0.00032 0.00152 -0.00994 A14 0.00185 0.04532 0.00377 -0.01516 -0.00072 D1 0.00024 0.04504 0.00074 0.00405 0.00152 D2 -0.00243 0.03645 -0.00123 -0.00237 0.00217 D3 -0.00621 -0.00847 -0.00220 -0.00355 -0.00299 D4 0.00350 0.00418 -0.00042 0.00147 -0.00099 D5 -0.00044 -0.00676 -0.00079 -0.00066 -0.00145 D6 -0.07704 0.00142 -0.01558 -0.00656 0.00022 D7 0.09261 -0.10588 0.02256 0.02332 0.02666 D8 -0.02427 0.09405 -0.00311 -0.00340 0.03086 D9 -0.00146 -0.01221 0.00555 0.00368 -0.00003 D10 -0.00635 -0.03564 0.00404 0.01345 0.03270 D11 0.00107 -0.00274 -0.00527 0.00070 0.00109 D12 0.00279 -0.00852 0.00368 0.00548 0.01493 D13 -0.00184 0.00930 -0.00166 -0.01236 -0.00370 A1 A2 A3 A4 A5 A1 0.26353 A2 0.10149 0.30386 A3 -0.10635 0.07559 1.23759 A4 -0.00167 0.00028 -0.02722 0.26949 A5 -0.00373 -0.00672 0.01971 0.09692 0.26765 A6 0.00476 0.02523 0.13909 -0.02032 0.00745 A7 -0.02668 0.01538 0.09737 -0.01329 -0.01162 A8 -0.12093 -0.01472 0.48810 0.01285 0.00808 A9 -0.12822 -0.02601 0.19352 -0.00791 -0.00557 A10 -0.00427 -0.00151 0.03042 -0.00661 -0.00084 A11 -0.05669 0.09434 0.51768 -0.00616 -0.00913 A12 -0.00108 0.00303 0.01169 -0.00049 0.00037 A13 0.00679 -0.01467 -0.03542 -0.00104 -0.00113 A14 -0.00850 0.01785 0.08797 0.00045 -0.00197 D1 -0.01885 -0.07800 -0.12964 -0.00358 0.00647 D2 0.05329 -0.05558 -0.27537 -0.00144 0.00252 D3 0.00246 -0.00006 -0.02401 -0.01050 -0.04638 D4 -0.00436 -0.00410 -0.00996 0.04645 0.01628 D5 0.00229 -0.00439 -0.00650 -0.00438 0.00411 D6 -0.00603 0.01385 0.02918 0.01045 0.00114 D7 -0.01976 -0.12378 -0.25606 -0.03424 0.02037 D8 0.07393 -0.16204 -0.90040 0.00637 0.01386 D9 0.00134 0.00370 0.01010 -0.00180 -0.00223 D10 -0.02486 -0.09986 -0.45854 -0.00770 0.00591 D11 0.00272 -0.00521 -0.01370 0.00104 0.00026 D12 0.00042 -0.01004 0.01369 -0.00240 -0.00093 D13 0.01560 -0.01396 -0.17595 0.00162 0.00212 A6 A7 A8 A9 A10 A6 0.29846 A7 -0.00777 13.72484 A8 0.01513 -13.58365 17.80454 A9 0.00490 -0.30711 4.25601 4.85816 A10 -0.00101 -0.06241 0.08866 0.07072 0.19734 A11 -0.00051 0.01917 0.37527 0.67949 0.03038 A12 0.00101 -0.01896 0.04593 0.02831 -0.00600 A13 -0.00112 0.03655 -0.18733 -0.22691 -0.00358 A14 0.00051 -0.01179 -0.01574 -0.01238 0.00031 D1 -0.00452 -0.00106 -0.29380 -0.11813 0.00081 D2 0.00030 -0.00754 -0.18311 -0.03239 -0.00224 D3 -0.00794 -0.03763 0.07951 -0.00508 -0.00777 D4 -0.00527 0.03239 -0.06953 0.02837 -0.00608 D5 -0.02586 -0.00508 0.02049 0.00923 0.00206 D6 0.00428 -1.13292 1.25855 0.03224 0.11713 D7 -0.00343 1.20548 0.66471 1.99101 -0.10345 D8 0.00260 0.20611 -0.19707 0.09373 0.01796 D9 0.00064 -0.08505 0.14699 0.02820 -0.00126 D10 0.00241 -0.10185 2.11020 2.33842 -0.01030 D11 -0.00083 -0.03339 0.01054 -0.02846 -0.02826 D12 -0.00125 0.03064 -0.12698 -0.31223 -0.00271 D13 0.00056 0.02898 0.00029 0.08558 0.00434 A11 A12 A13 A14 D1 A11 1.18662 A12 0.15573 0.29887 A13 -0.05215 0.00270 0.27887 A14 0.06769 -0.02047 0.07833 0.27875 D1 -0.01728 -0.00214 0.01042 -0.00916 0.23650 D2 -0.18503 -0.00442 0.01571 -0.02229 0.12069 D3 -0.01488 -0.00024 0.00144 0.00169 0.00194 D4 -0.00205 -0.00061 -0.00054 -0.00365 0.00701 D5 0.01790 0.00133 -0.00303 0.00461 0.00785 D6 0.15187 -0.01069 -0.00141 0.01924 -0.02216 D7 -0.47669 0.01500 -0.04016 -0.11645 -0.05231 D8 -0.82672 -0.04095 0.06614 -0.15045 0.08671 D9 0.01384 0.01758 -0.00166 0.00411 -0.00539 D10 -0.18542 -0.01971 -0.06137 -0.10848 -0.02251 D11 0.01404 0.02603 -0.00037 -0.00084 0.00604 D12 -0.13793 0.00243 0.00466 -0.06654 -0.00255 D13 -0.11439 0.00642 0.05050 0.00803 0.00646 D2 D3 D4 D5 D6 D2 0.25547 D3 -0.00189 0.15139 D4 -0.00012 -0.03209 0.13774 D5 0.02769 -0.02107 -0.01685 0.10034 D6 -0.01507 0.00554 -0.01456 0.01197 2.83359 D7 0.21115 -0.09165 -0.03482 -0.02420 -2.80830 D8 0.35899 0.01193 0.01431 -0.03276 0.44907 D9 -0.00420 -0.00002 -0.00485 -0.00040 0.38656 D10 0.13190 0.00605 0.01782 -0.01537 0.07861 D11 0.00870 0.00100 0.00067 -0.00256 0.00924 D12 -0.00045 -0.00138 0.00037 -0.00251 -0.03865 D13 0.04056 0.00123 0.00001 -0.00559 0.00749 D7 D8 D9 D10 D11 D7 4.62376 D8 0.49378 1.80984 D9 -0.36330 -0.13828 0.27357 D10 1.42687 0.99477 0.03163 1.98517 D11 -0.00406 0.02376 0.00322 -0.05552 0.09959 D12 0.02378 0.06682 -0.01196 -0.07875 -0.00975 D13 0.11900 0.26790 0.00560 0.26807 -0.01627 D12 D13 D12 0.21348 D13 -0.08577 0.21802 ANGLE THETA= 94.59778 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 69 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04466 0.00221 0.00000 0.00626 0.00626 2.05092 B2 2.04466 0.00144 0.00000 0.00401 0.00401 2.04867 B3 2.85409 -0.00052 0.00000 -0.00307 -0.00307 2.85103 B4 2.48759 -0.00023 0.00000 -0.00080 -0.00080 2.48678 B5 2.02541 0.00128 0.00000 0.00315 0.00315 2.02856 B6 2.02966 -0.00026 0.00000 -0.00109 -0.00109 2.02857 B7 2.03512 -0.00026 0.00000 -0.00077 -0.00077 2.03435 B8 7.48803 0.00392 0.00000 0.00457 0.00457 7.49261 B9 6.43519 0.00056 0.00000 -0.00109 -0.00109 6.43410 B10 2.48784 -0.00103 0.00000 -0.00119 -0.00119 2.48665 B11 2.02732 0.00051 0.00000 0.00112 0.00112 2.02844 B12 2.84643 0.00018 0.00000 0.00222 0.00222 2.84865 B13 2.03736 -0.00106 0.00000 -0.00297 -0.00297 2.03439 B14 2.05308 -0.00086 0.00000 -0.00279 -0.00279 2.05029 B15 2.04877 0.00002 0.00000 -0.00014 -0.00014 2.04862 A1 1.88713 -0.00091 0.00000 -0.00573 -0.00573 1.88141 A2 1.92646 -0.00006 0.00000 0.00079 0.00079 1.92726 A3 2.17019 0.00023 0.00000 0.00126 0.00126 2.17145 A4 2.12718 -0.00014 0.00000 -0.00167 -0.00167 2.12550 A5 2.12429 0.00039 0.00000 0.00270 0.00270 2.12700 A6 2.01929 0.00022 0.00000 0.00104 0.00104 2.02033 A7 1.61106 0.00401 0.00000 0.00164 0.00164 1.61270 A8 1.36522 -0.00188 0.00000 -0.00015 -0.00015 1.36507 A9 1.36432 0.00027 0.00000 0.00059 0.00059 1.36491 A10 1.37107 0.00028 0.00000 0.00092 0.00092 1.37199 A11 2.17406 -0.00099 0.00000 -0.00177 -0.00177 2.17229 A12 2.08735 0.00051 0.00000 0.00215 0.00215 2.08951 A13 1.91844 -0.00007 0.00000 -0.00009 -0.00009 1.91835 A14 1.92804 -0.00024 0.00000 -0.00090 -0.00090 1.92714 D1 2.09669 -0.00015 0.00000 -0.00159 -0.00159 2.09510 D2 0.44176 0.00010 0.00000 0.00264 0.00264 0.44440 D3 -0.03378 -0.00038 0.00000 -0.00172 -0.00172 -0.03550 D4 3.09419 0.00036 0.00000 0.00156 0.00156 3.09575 D5 3.09087 -0.00001 0.00000 -0.00068 -0.00068 3.09019 D6 1.12372 -0.00078 0.00000 -0.00159 -0.00159 1.12213 D7 1.15667 0.00066 0.00000 -0.00040 -0.00040 1.15627 D8 -0.91189 -0.00021 0.00000 -0.00015 -0.00015 -0.91204 D9 1.28664 0.00070 0.00000 0.00421 0.00421 1.29085 D10 1.15647 0.00015 0.00000 0.00025 0.00025 1.15671 D11 -1.93157 0.00010 0.00000 0.00125 0.00125 -1.93033 D12 -3.76957 0.00025 0.00000 0.00250 0.00250 -3.76707 D13 0.44476 -0.00033 0.00000 -0.00059 -0.00059 0.44417 Item Value Threshold Pt 82 Converged? Maximum Force 0.004005 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.006263 0.001800 NO RMS Displacement 0.002320 0.001200 NO Predicted change in energy=-6.632674D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085301( 1) 3 3 H 1 1.084110( 2) 2 107.797( 16) 4 4 C 1 1.508698( 3) 3 110.424( 17) 2 120.040( 30) 0 5 5 C 4 1.315950( 4) 1 124.415( 18) 3 25.462( 31) 0 6 6 H 5 1.073467( 5) 4 121.782( 19) 1 -2.034( 32) 0 7 7 H 5 1.073473( 6) 4 121.868( 20) 1 177.373( 33) 0 8 8 H 4 1.076531( 7) 1 115.757( 21) 5 177.055( 34) 0 9 9 H 5 3.964917( 8) 4 92.401( 22) 1 64.293( 35) 0 10 10 C 5 3.404779( 9) 4 78.213( 23) 1 66.249( 36) 0 11 11 C 10 1.315878( 10) 5 78.204( 24) 4 -52.256( 37) 0 12 12 H 10 1.073406( 11) 5 78.609( 25) 4 73.960( 38) 0 13 13 C 11 1.507441( 12) 10 124.463( 26) 5 66.275( 39) 0 14 14 H 11 1.076551( 13) 10 119.720( 27) 5 -110.600( 40) 0 15 15 H 13 1.084967( 14) 11 109.913( 28) 10 -215.837( 41) 0 16 16 H 13 1.084086( 15) 11 110.417( 29) 10 25.449( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085301 3 1 0 1.032233 0.000000 -0.331346 4 6 0 -0.717608 1.223940 -0.513010 5 6 0 -0.372591 1.889759 -1.594386 6 1 0 0.484649 1.614000 -2.178703 7 1 0 -0.937710 2.732097 -1.945744 8 1 0 -1.593245 1.518766 0.039488 9 1 0 -1.169648 -1.197195 -3.951499 10 6 0 -1.368884 -1.091975 -2.901742 11 6 0 -0.502264 -1.474770 -1.988521 12 1 0 -2.311124 -0.651048 -2.637227 13 6 0 -0.696075 -1.303045 -0.503487 14 1 0 0.439384 -1.899773 -2.291230 15 1 0 -0.274905 -2.151998 0.024762 16 1 0 -1.752058 -1.255338 -0.262932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085301 0.000000 3 H 1.084110 1.752824 0.000000 4 C 1.508698 2.137192 2.143122 0.000000 5 C 2.500416 3.300111 2.672076 1.315950 0.000000 6 H 2.754383 3.673364 2.513478 2.090957 1.073467 7 H 3.482754 4.186990 3.735145 2.091820 1.073473 8 H 2.201509 2.436967 3.055700 1.076531 2.072962 9 H 4.291351 5.307608 4.403073 4.229591 3.964917 10 C 3.389153 4.354625 3.683029 3.390231 3.404779 11 C 2.526149 3.446099 2.697379 3.083268 3.390017 12 H 3.566528 4.429714 4.113269 3.250718 3.361715 13 C 1.560752 2.169491 2.171314 2.527094 3.389498 14 H 3.008643 3.899123 2.793161 3.776013 3.937696 15 H 2.169627 2.414832 2.542935 3.447049 4.355110 16 H 2.171339 2.542304 3.054968 2.698045 3.683386 6 7 8 9 10 6 H 0.000000 7 H 1.824148 0.000000 8 H 3.040902 2.417239 0.000000 9 H 3.712455 4.417712 4.846014 0.000000 10 C 3.358671 3.965270 3.939180 1.073665 0.000000 11 C 3.248179 4.229559 3.776813 2.091825 1.315878 12 H 3.627262 3.716192 3.519694 1.824432 1.073406 13 C 3.565054 4.291953 3.010374 3.481991 2.499770 14 H 3.515865 4.844581 4.609798 2.416421 2.072461 15 H 4.428874 5.308163 3.900353 4.186032 3.299222 16 H 4.111707 4.403936 2.795055 3.734717 2.671484 11 12 13 14 15 11 C 0.000000 12 H 2.090767 0.000000 13 C 1.507441 2.754329 0.000000 14 H 1.076551 3.040447 2.200314 0.000000 15 H 2.136268 3.672224 1.084967 2.436729 0.000000 16 H 2.141913 2.512966 1.084086 3.054785 1.751785 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7966 H2-C1-C4=109.879 H3-C1-C4=110.4236 C1-C4-C5=124.4148 C4-C5-H6=121.7823 C4-C5-H7=121.868 H6-C5-H7=116.3473 C1-C4-H8=115.7566 C5-C4-H8=119.7638 C4-C5-H9= 92.4009 H6-C5-H9= 68.7113 H7-C5-H9=108.0904 C4-C5-C10= 78.2125 H6-C5-C10= 78.4454 H7-C5-C10=114.0456 H9-C5-C10= 14.321 C5-C10-C11= 78.2036 C5-C10-H12= 78.6093 C11-C10-H12=121.7751 C10-C11-C13=124.4629 C10-C11-H14=119.7199 C13-C11-H14=115.7494 C11-C13-H15=109.9132 C11-C13-H16=110.4169 H15-C13-H16=107.7294 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740937 1.157131 -0.243804 2 1 0 -1.205580 2.092972 0.049770 3 1 0 -0.757265 1.104404 -1.326508 4 6 0 -1.501414 -0.002061 0.351273 5 6 0 -1.684323 -1.158483 -0.249525 6 1 0 -1.319932 -1.343830 -1.242096 7 1 0 -2.197508 -1.970872 0.229024 8 1 0 -1.866345 0.143052 1.353613 9 1 0 2.196300 -1.971469 -0.229919 10 6 0 1.683694 -1.158947 0.249455 11 6 0 1.500845 -0.002346 -0.350856 12 1 0 1.322140 -1.343424 1.243159 13 6 0 0.741823 1.156585 0.243402 14 1 0 1.864659 0.141844 -1.353757 15 1 0 1.207229 2.092013 -0.049046 16 1 0 0.758171 1.104036 1.326090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8842576 2.8710771 2.0474911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2412523466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689250433 A.U. after 9 cycles Convg = 0.7308D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097170 0.000264526 -0.000704520 2 1 0.000190257 -0.000034469 -0.000166347 3 1 -0.000005273 0.000064641 -0.000086990 4 6 0.000679785 0.000177774 0.000327437 5 6 0.000119681 0.001728281 0.001468852 6 1 0.000170586 0.000291995 0.000154256 7 1 0.000051772 0.000335179 0.000153795 8 1 -0.000032626 -0.000049051 0.000030021 9 1 -0.000093825 -0.000270834 -0.000023608 10 6 -0.000029924 -0.002412711 -0.000736413 11 6 -0.000155622 -0.000551243 -0.000343405 12 1 -0.000156937 -0.000184159 -0.000110349 13 6 -0.000812907 0.000539921 -0.000055715 14 1 0.000081895 0.000012892 0.000043567 15 1 -0.000004728 -0.000039897 0.000120765 16 1 -0.000099305 0.000127153 -0.000071346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412711 RMS 0.000552812 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000166( 1) 3 H 1 0.000022( 2) 2 -0.000390( 16) 4 C 1 -0.000431( 3) 3 -0.000415( 17) 2 0.000067( 30) 0 5 C 4 -0.000951( 4) 1 -0.003218( 18) 3 -0.000361( 31) 0 6 H 5 -0.000023( 5) 4 0.000185( 19) 1 -0.000620( 32) 0 7 H 5 0.000185( 6) 4 -0.000098( 20) 1 0.000550( 33) 0 8 H 4 0.000029( 7) 1 -0.000106( 21) 5 -0.000053( 34) 0 9 H 5 0.000244( 8) 4 -0.001143( 22) 1 0.000028( 35) 0 10 C 5 0.002984( 9) 4 -0.000409( 23) 1 -0.000549( 36) 0 11 C 10 -0.000891( 10) 5 -0.001167( 24) 4 0.004511( 37) 0 12 H 10 0.000035( 11) 5 0.000531( 25) 4 0.000065( 38) 0 13 C 11 0.000183( 12) 10 -0.003432( 26) 5 -0.000621( 39) 0 14 H 11 0.000054( 13) 10 0.000125( 27) 5 0.000080( 40) 0 15 H 13 0.000088( 14) 11 0.000185( 28) 10 -0.000030( 41) 0 16 H 13 0.000086( 15) 11 -0.000160( 29) 10 -0.000254( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004510989 RMS 0.001181281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 82 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37800 B2 0.00731 0.36976 B3 0.02150 0.01286 0.48529 B4 0.00686 -0.00658 0.08444 0.77171 B5 0.00133 -0.00058 0.00130 0.00585 0.39716 B6 -0.00084 -0.00189 -0.00325 0.01188 0.00333 B7 0.00117 -0.00069 0.00567 0.00587 0.00040 B8 0.00069 -0.00234 0.00824 0.00638 -0.00271 B9 0.00190 0.01313 -0.06803 -0.06764 -0.00775 B10 0.00392 -0.00130 -0.00841 0.02380 -0.00099 B11 -0.00114 -0.00215 -0.00444 0.00223 -0.00399 B12 -0.01634 0.00034 0.00959 -0.01028 -0.00295 B13 -0.00050 -0.00089 -0.00417 0.00218 0.00011 B14 0.00905 0.00147 -0.01516 -0.00305 -0.00026 B15 -0.00275 -0.00199 -0.00062 -0.00676 -0.00010 A1 0.00993 0.02318 -0.03043 -0.02391 -0.00156 A2 -0.00506 0.01300 -0.00432 0.00061 0.00559 A3 0.02313 -0.02744 0.10438 0.22622 -0.01802 A4 0.00100 -0.00036 -0.00295 0.01341 0.00047 A5 -0.00064 -0.00237 0.01477 0.01109 -0.02274 A6 -0.00043 0.00412 0.04147 -0.04383 -0.00622 A7 0.03655 0.01557 0.03920 0.01290 -0.00222 A8 -0.00137 -0.00353 -0.17889 -0.02610 0.01389 A9 0.03449 0.02827 -0.26444 -0.23061 -0.01973 A10 0.00248 0.00673 0.00444 0.00396 0.00623 A11 0.01834 -0.01634 -0.08425 0.03216 -0.01506 A12 0.00154 -0.00157 -0.00079 -0.00037 0.00038 A13 -0.00113 -0.00166 0.03063 0.01456 0.00132 A14 -0.00265 -0.00083 -0.00841 0.00895 -0.00220 D1 0.00018 -0.00072 0.03351 -0.03280 -0.00322 D2 -0.01060 0.01065 0.01488 -0.05819 -0.00678 D3 0.00786 0.00340 -0.01441 0.00049 0.00991 D4 -0.00253 -0.00129 0.00875 0.00025 -0.00451 D5 0.00244 -0.00076 -0.00501 0.01063 0.00101 D6 -0.01678 -0.01624 -0.00132 0.02574 -0.02195 D7 0.01440 0.04638 0.00053 -0.13240 0.01433 D8 -0.01876 0.03093 0.06559 -0.20259 0.00708 D9 -0.00353 -0.00041 0.00255 0.00609 0.00030 D10 0.01278 0.02377 -0.09758 -0.24298 -0.00787 D11 0.00000 0.00046 0.00390 -0.00002 0.00175 D12 0.00198 0.00239 0.05640 0.03859 0.00228 D13 -0.00113 0.00203 -0.00043 -0.05126 -0.00136 B6 B7 B8 B9 B10 B6 0.39489 B7 0.00129 0.38808 B8 0.00026 -0.00288 0.17451 B9 -0.00306 0.00283 -0.11530 0.38727 B10 0.00626 0.00199 -0.00040 -0.02964 0.74580 B11 0.00006 -0.00049 0.00197 -0.00055 0.00378 B12 0.00419 0.00248 -0.00117 -0.06199 0.06653 B13 0.00108 -0.00102 -0.00325 0.00344 0.00702 B14 0.00098 0.00005 -0.00432 0.01191 -0.00038 B15 0.00035 0.00015 0.00209 0.00904 -0.00317 A1 -0.00289 0.00120 -0.00506 -0.01336 -0.00107 A2 -0.00259 0.00683 0.00298 -0.01262 0.01135 A3 0.00901 -0.02496 0.00357 -0.03811 0.08186 A4 -0.02222 0.00383 -0.00650 0.00288 -0.01565 A5 0.00111 -0.00242 -0.00674 0.01089 -0.01914 A6 -0.00024 0.00078 0.00003 -0.00077 -0.00354 A7 -0.00642 0.00089 1.32258 -0.81152 0.00216 A8 0.01296 0.00308 -1.27249 1.65803 -0.09764 A9 -0.01289 -0.00589 0.01095 0.96434 0.02527 A10 -0.00112 0.00057 0.00133 0.02834 -0.01113 A11 -0.01018 -0.00436 -0.01151 0.02397 0.27405 A12 -0.00076 0.00053 -0.00309 0.01114 0.03828 A13 0.00172 0.00102 0.00146 -0.03643 -0.01035 A14 -0.00098 -0.00154 -0.00354 -0.01618 0.02138 D1 0.00003 -0.00035 0.00034 -0.03025 0.02701 D2 -0.00039 -0.00100 -0.00598 0.03173 -0.02808 D3 0.00618 -0.00103 0.00806 -0.03179 -0.00083 D4 -0.00679 -0.00012 -0.00212 0.02114 0.00367 D5 -0.00203 0.00509 0.00018 -0.00127 0.00500 D6 -0.00625 -0.00272 -0.19370 0.16559 0.11608 D7 0.01636 0.00778 0.21007 0.34102 -0.30589 D8 0.00955 0.00917 0.01000 0.15115 -0.20640 D9 0.00303 -0.00003 0.00142 -0.00222 0.04098 D10 -0.00210 0.00326 0.01894 0.52567 -0.08771 D11 0.00020 0.00074 0.00824 -0.01134 -0.00002 D12 0.00212 0.00073 0.00314 -0.03373 -0.04449 D13 0.00107 0.00157 0.00063 0.03837 -0.01733 B11 B12 B13 B14 B15 B11 0.39383 B12 0.00201 0.49316 B13 0.00011 0.01185 0.38712 B14 -0.00028 0.00548 0.00220 0.38507 B15 0.00016 0.01066 0.00022 0.00348 0.37172 A1 -0.00454 0.04134 -0.00166 -0.00713 -0.00109 A2 -0.00051 0.00925 -0.00130 -0.00495 -0.00080 A3 0.00934 -0.12462 0.00608 0.00836 -0.01069 A4 -0.00147 0.00199 -0.00146 -0.00157 -0.00329 A5 -0.00110 -0.00049 0.00064 0.00061 0.00093 A6 -0.00038 -0.00373 -0.00033 -0.00093 0.00155 A7 0.00542 -0.01218 0.01399 -0.02358 -0.00638 A8 0.00712 -0.30862 -0.00722 0.05422 0.03107 A9 -0.01221 -0.21455 -0.01557 0.03279 0.01209 A10 -0.00733 0.01409 -0.00386 0.00045 0.00180 A11 -0.01585 0.00548 -0.02588 0.01807 -0.03201 A12 0.00263 -0.04552 0.00185 0.00068 -0.00429 A13 0.00122 0.05608 -0.00032 0.00160 -0.00992 A14 0.00196 0.04610 0.00417 -0.01446 -0.00066 D1 0.00008 0.04522 0.00121 0.00459 0.00153 D2 -0.00319 0.03603 -0.00001 -0.00130 0.00212 D3 -0.00474 -0.00712 -0.00413 -0.00498 -0.00285 D4 0.00287 0.00336 0.00020 0.00178 -0.00107 D5 -0.00012 -0.00644 -0.00120 -0.00095 -0.00141 D6 -0.08015 0.01057 -0.00186 0.01072 0.00093 D7 0.09428 -0.11846 0.00906 0.00496 0.02564 D8 -0.02379 0.09439 -0.00381 -0.00398 0.03090 D9 -0.00142 -0.01298 0.00486 0.00270 -0.00010 D10 -0.00639 -0.03700 0.00304 0.01192 0.03259 D11 0.00117 -0.00279 -0.00552 0.00044 0.00108 D12 0.00216 -0.01007 0.00373 0.00495 0.01479 D13 -0.00153 0.00986 -0.00185 -0.01234 -0.00364 A1 A2 A3 A4 A5 A1 0.26368 A2 0.10027 0.30316 A3 -0.10440 0.07686 1.23532 A4 -0.00147 0.00014 -0.02702 0.26955 A5 -0.00306 -0.00592 0.01834 0.09693 0.26696 A6 0.00455 0.02571 0.13833 -0.02043 0.00724 A7 -0.03645 0.05246 0.03849 -0.02044 -0.03027 A8 -0.11399 -0.05058 0.54530 0.01927 0.02692 A9 -0.12881 -0.02559 0.19291 -0.00809 -0.00563 A10 -0.00488 -0.00171 0.03080 -0.00670 -0.00053 A11 -0.05467 0.09349 0.51882 -0.00564 -0.00929 A12 -0.00102 0.00345 0.01101 -0.00053 0.00011 A13 0.00676 -0.01478 -0.03523 -0.00103 -0.00105 A14 -0.00821 0.01747 0.08855 0.00056 -0.00184 D1 -0.01841 -0.07805 -0.12961 -0.00348 0.00636 D2 0.05457 -0.05523 -0.27608 -0.00124 0.00190 D3 0.00035 -0.00097 -0.02230 -0.01078 -0.04516 D4 -0.00363 -0.00360 -0.01086 0.04652 0.01575 D5 0.00184 -0.00460 -0.00610 -0.00444 0.00438 D6 0.00625 0.01028 0.03358 0.01336 -0.00071 D7 -0.03133 -0.11835 -0.26355 -0.03727 0.02090 D8 0.07318 -0.16229 -0.89991 0.00626 0.01425 D9 0.00076 0.00405 0.00961 -0.00196 -0.00225 D10 -0.02566 -0.09923 -0.45947 -0.00795 0.00579 D11 0.00249 -0.00520 -0.01368 0.00100 0.00033 D12 0.00070 -0.00920 0.01230 -0.00247 -0.00151 D13 0.01533 -0.01428 -0.17540 0.00161 0.00240 A6 A7 A8 A9 A10 A6 0.29862 A7 0.00142 14.19716 A8 0.00742 -13.95816 18.08995 A9 0.00523 -0.28608 4.23713 4.85867 A10 -0.00075 -0.04330 0.07048 0.07099 0.19732 A11 -0.00157 -0.05064 0.43891 0.67796 0.02973 A12 0.00104 -0.01931 0.04699 0.02845 -0.00581 A13 -0.00112 0.03700 -0.18795 -0.22694 -0.00363 A14 0.00033 -0.02285 -0.00610 -0.01270 0.00009 D1 -0.00473 -0.01569 -0.28023 -0.11841 0.00073 D2 -0.00025 -0.04795 -0.14478 -0.03298 -0.00222 D3 -0.00707 0.02770 0.01692 -0.00423 -0.00796 D4 -0.00555 0.01029 -0.04801 0.02815 -0.00592 D5 -0.02568 0.00887 0.00709 0.00941 0.00201 D6 -0.00191 -1.55022 1.64162 0.02361 0.11394 D7 0.00267 1.60716 0.29954 1.99999 -0.09944 D8 0.00292 0.22967 -0.21952 0.09406 0.01793 D9 0.00095 -0.06490 0.12880 0.02868 -0.00103 D10 0.00287 -0.07305 2.08444 2.33914 -0.00990 D11 -0.00072 -0.02578 0.00344 -0.02832 -0.02823 D12 -0.00128 0.02500 -0.12023 -0.31205 -0.00234 D13 0.00065 0.03668 -0.00748 0.08560 0.00421 A11 A12 A13 A14 D1 A11 1.19099 A12 0.15521 0.29882 A13 -0.05202 0.00272 0.27886 A14 0.06870 -0.02052 0.07834 0.27895 D1 -0.01653 -0.00227 0.01045 -0.00897 0.23662 D2 -0.18358 -0.00482 0.01582 -0.02182 0.12087 D3 -0.01679 0.00045 0.00125 0.00098 0.00176 D4 -0.00166 -0.00087 -0.00047 -0.00344 0.00701 D5 0.01751 0.00148 -0.00307 0.00446 0.00782 D6 0.17608 -0.01395 -0.00058 0.02506 -0.01813 D7 -0.50255 0.01790 -0.04087 -0.12232 -0.05680 D8 -0.82750 -0.04071 0.06608 -0.15072 0.08662 D9 0.01245 0.01772 -0.00170 0.00381 -0.00564 D10 -0.18758 -0.01953 -0.06141 -0.10894 -0.02290 D11 0.01368 0.02610 -0.00039 -0.00094 0.00599 D12 -0.13874 0.00227 0.00470 -0.06658 -0.00276 D13 -0.11433 0.00653 0.05047 0.00798 0.00650 D2 D3 D4 D5 D6 D2 0.25550 D3 -0.00159 0.15032 D4 -0.00041 -0.03140 0.13738 D5 0.02777 -0.02132 -0.01669 0.10028 D6 -0.00784 -0.00334 -0.01315 0.01020 2.96623 D7 0.20225 -0.07977 -0.03741 -0.02178 -2.95209 D8 0.35902 0.01167 0.01452 -0.03283 0.44525 D9 -0.00472 0.00070 -0.00502 -0.00025 0.37875 D10 0.13102 0.00730 0.01748 -0.01511 0.06635 D11 0.00862 0.00106 0.00068 -0.00255 0.00730 D12 -0.00122 -0.00002 -0.00016 -0.00221 -0.04403 D13 0.04081 0.00075 0.00023 -0.00570 0.00818 D7 D8 D9 D10 D11 D7 4.77659 D8 0.49862 1.80979 D9 -0.35510 -0.13799 0.27400 D10 1.43957 0.99526 0.03230 1.98619 D11 -0.00187 0.02380 0.00334 -0.05532 0.09962 D12 0.02825 0.06729 -0.01176 -0.07852 -0.00963 D13 0.11885 0.26774 0.00561 0.26812 -0.01630 D12 D13 D12 0.21309 D13 -0.08554 0.21791 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 134.50258 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 69 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05092 -0.00018 -0.00022 -0.00013 -0.00035 2.05057 B2 2.04867 -0.00006 -0.00014 0.00008 -0.00006 2.04861 B3 2.85103 -0.00012 0.00011 -0.00061 -0.00050 2.85053 B4 2.48678 -0.00004 0.00003 -0.00012 -0.00010 2.48669 B5 2.02856 0.00003 -0.00011 0.00029 0.00018 2.02874 B6 2.02857 0.00013 0.00004 0.00027 0.00031 2.02888 B7 2.03435 0.00006 0.00003 0.00013 0.00016 2.03451 B8 7.49261 -0.00001 -0.00011 0.00224 0.00212 7.49473 B9 6.43410 0.00007 0.00009 0.00009 0.00018 6.43428 B10 2.48665 -0.00001 0.00004 -0.00012 -0.00008 2.48657 B11 2.02844 0.00011 -0.00004 0.00030 0.00026 2.02870 B12 2.84865 0.00010 -0.00008 0.00056 0.00048 2.84913 B13 2.03439 0.00007 0.00010 0.00005 0.00015 2.03454 B14 2.05029 0.00018 0.00010 0.00032 0.00041 2.05070 B15 2.04862 0.00002 0.00001 0.00003 0.00003 2.04866 A1 1.88141 -0.00001 0.00020 -0.00024 -0.00004 1.88137 A2 1.92726 -0.00008 -0.00003 -0.00044 -0.00047 1.92679 A3 2.17145 0.00004 -0.00004 0.00026 0.00021 2.17166 A4 2.12550 0.00001 0.00006 -0.00009 -0.00003 2.12548 A5 2.12700 0.00006 -0.00010 0.00023 0.00013 2.12713 A6 2.02033 -0.00002 -0.00004 -0.00013 -0.00017 2.02016 A7 1.61270 -0.00021 -0.00007 -0.00015 -0.00022 1.61248 A8 1.36507 0.00007 0.00000 0.00001 0.00001 1.36508 A9 1.36491 -0.00003 -0.00003 -0.00001 -0.00004 1.36487 A10 1.37199 -0.00005 -0.00003 -0.00060 -0.00063 1.37136 A11 2.17229 0.00005 0.00006 -0.00004 0.00003 2.17231 A12 2.08951 -0.00001 -0.00008 0.00025 0.00018 2.08968 A13 1.91835 -0.00001 0.00000 -0.00011 -0.00011 1.91824 A14 1.92714 0.00000 0.00003 0.00000 0.00004 1.92717 D1 2.09510 0.00002 0.00006 -0.00023 -0.00017 2.09493 D2 0.44440 0.00007 -0.00010 0.00072 0.00062 0.44501 D3 -0.03550 -0.00017 0.00007 -0.00133 -0.00126 -0.03677 D4 3.09575 0.00005 -0.00005 0.00020 0.00014 3.09589 D5 3.09019 -0.00005 0.00003 -0.00067 -0.00064 3.08955 D6 1.12213 0.00018 0.00006 0.00031 0.00037 1.12250 D7 1.15627 -0.00011 0.00002 -0.00011 -0.00010 1.15617 D8 -0.91204 0.00006 0.00001 0.00002 0.00003 -0.91201 D9 1.29085 -0.00004 -0.00014 -0.00054 -0.00069 1.29016 D10 1.15671 -0.00003 -0.00001 -0.00005 -0.00006 1.15665 D11 -1.93033 -0.00002 -0.00004 -0.00043 -0.00047 -1.93080 D12 -3.76707 0.00001 -0.00010 0.00023 0.00013 -3.76694 D13 0.44417 -0.00002 0.00001 0.00001 0.00002 0.44418 Item Value Threshold Pt 82 Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.002124 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in energy=-7.241569D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085116( 1) 3 3 H 1 1.084077( 2) 2 107.794( 16) 4 4 C 1 1.508435( 3) 3 110.397( 17) 2 120.030( 30) 0 5 5 C 4 1.315899( 4) 1 124.427( 18) 3 25.497( 31) 0 6 6 H 5 1.073560( 5) 4 121.781( 19) 1 -2.107( 32) 0 7 7 H 5 1.073637( 6) 4 121.875( 20) 1 177.382( 33) 0 8 8 H 4 1.076615( 7) 1 115.747( 21) 5 177.018( 34) 0 9 9 H 5 3.966041( 8) 4 92.389( 22) 1 64.314( 35) 0 10 10 C 5 3.404874( 9) 4 78.213( 23) 1 66.244( 36) 0 11 11 C 10 1.315836( 10) 5 78.202( 24) 4 -52.254( 37) 0 12 12 H 10 1.073541( 11) 5 78.573( 25) 4 73.921( 38) 0 13 13 C 11 1.507695( 12) 10 124.464( 26) 5 66.271( 39) 0 14 14 H 11 1.076630( 13) 10 119.730( 27) 5 -110.626( 40) 0 15 15 H 13 1.085186( 14) 11 109.907( 28) 10 -215.830( 41) 0 16 16 H 13 1.084103( 15) 11 110.419( 29) 10 25.450( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085116 3 1 0 1.032214 0.000000 -0.331296 4 6 0 -0.716809 1.224060 -0.513066 5 6 0 -0.371838 1.889537 -1.594604 6 1 0 0.485789 1.613902 -2.178585 7 1 0 -0.936558 2.732354 -1.945956 8 1 0 -1.592526 1.519114 0.039350 9 1 0 -1.173189 -1.198154 -3.951186 10 6 0 -1.369879 -1.092018 -2.901285 11 6 0 -0.503200 -1.475016 -1.988265 12 1 0 -2.311597 -0.650333 -2.635630 13 6 0 -0.696493 -1.302871 -0.502955 14 1 0 0.438120 -1.900929 -2.290998 15 1 0 -0.275324 -2.152072 0.025346 16 1 0 -1.752385 -1.254629 -0.262032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085116 0.000000 3 H 1.084077 1.752624 0.000000 4 C 1.508435 2.136896 2.142533 0.000000 5 C 2.500275 3.299927 2.671640 1.315899 0.000000 6 H 2.754434 3.673203 2.513113 2.090974 1.073560 7 H 3.482763 4.186920 3.734829 2.091987 1.073637 8 H 2.201226 2.436693 3.055216 1.076615 2.072944 9 H 4.292297 5.308134 4.404881 4.230375 3.966041 10 C 3.389178 4.354362 3.683395 3.390325 3.404874 11 C 2.526278 3.445948 2.697909 3.083318 3.390050 12 H 3.565524 4.428359 4.112659 3.249919 3.361152 13 C 1.560621 2.168996 2.171490 2.527033 3.389479 14 H 3.009012 3.899183 2.794085 3.776302 3.938100 15 H 2.169761 2.414608 2.543279 3.447183 4.355245 16 H 2.171084 2.541605 3.054977 2.698024 3.683401 6 7 8 9 10 6 H 0.000000 7 H 1.824314 0.000000 8 H 3.040989 2.417371 0.000000 9 H 3.715102 4.418805 4.846005 0.000000 10 C 3.359732 3.965632 3.938898 1.073426 0.000000 11 C 3.248959 4.229840 3.776595 2.092509 1.315836 12 H 3.627812 3.716040 3.518392 1.823942 1.073541 13 C 3.565542 4.292193 3.010078 3.482600 2.499980 14 H 3.516952 4.845215 4.609852 2.417941 2.072595 15 H 4.429353 5.308567 3.900363 4.186756 3.299536 16 H 4.112307 4.404226 2.794644 3.734771 2.671781 11 12 13 14 15 11 C 0.000000 12 H 2.090331 0.000000 13 C 1.507695 2.753665 0.000000 14 H 1.076630 3.040346 2.200482 0.000000 15 H 2.136578 3.671842 1.085186 2.436703 0.000000 16 H 2.142176 2.512342 1.084103 3.054950 1.752056 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7944 H2-C1-C4=109.8849 H3-C1-C4=110.3969 C1-C4-C5=124.4271 C4-C5-H6=121.7808 C4-C5-H7=121.8755 H6-C5-H7=116.3419 C1-C4-H8=115.7468 C5-C4-H8=119.7596 C4-C5-H9= 92.3885 H6-C5-H9= 68.7957 H7-C5-H9=108.085 C4-C5-C10= 78.2132 H6-C5-C10= 78.4969 H7-C5-C10=114.0569 H9-C5-C10= 14.3045 C5-C10-C11= 78.2015 C5-C10-H12= 78.5733 C11-C10-H12=121.7238 C10-C11-C13=124.4643 C10-C11-H14=119.73 C13-C11-H14=115.7389 C11-C13-H15=109.9071 C11-C13-H16=110.419 H15-C13-H16=107.7366 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741030 1.157001 -0.243572 2 1 0 -1.205393 2.092695 0.050231 3 1 0 -0.758038 1.104309 -1.326235 4 6 0 -1.501377 -0.002094 0.351194 5 6 0 -1.684298 -1.158509 -0.249501 6 1 0 -1.320831 -1.343548 -1.242569 7 1 0 -2.197701 -1.971006 0.229000 8 1 0 -1.865849 0.142840 1.353817 9 1 0 2.197407 -1.971764 -0.228009 10 6 0 1.683842 -1.158945 0.249296 11 6 0 1.500912 -0.002409 -0.351026 12 1 0 1.321647 -1.342651 1.243055 13 6 0 0.741708 1.156707 0.243282 14 1 0 1.864989 0.142087 -1.353873 15 1 0 1.207157 2.092280 -0.049446 16 1 0 0.758068 1.104257 1.325992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8843907 2.8709153 2.0473936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2406490599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689251540 A.U. after 8 cycles Convg = 0.2803D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240266 0.000239715 -0.000728492 2 1 0.000201526 -0.000003495 -0.000029486 3 1 0.000027432 -0.000011613 -0.000093578 4 6 0.000411462 0.000213783 0.000347845 5 6 0.000228755 0.001903240 0.001404489 6 1 0.000090285 0.000277924 0.000158890 7 1 0.000094545 0.000216840 0.000189408 8 1 0.000009227 -0.000043304 -0.000003453 9 1 0.000109062 -0.000284117 -0.000144412 10 6 -0.000407395 -0.002339625 -0.000465688 11 6 -0.000008009 -0.000643753 -0.000313375 12 1 -0.000104138 -0.000204647 -0.000149575 13 6 -0.000762841 0.000470405 -0.000179088 14 1 0.000028418 0.000022724 0.000050939 15 1 -0.000070017 0.000087716 0.000041979 16 1 -0.000088577 0.000098206 -0.000086404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339625 RMS 0.000546221 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000029( 1) 3 H 1 0.000055( 2) 2 -0.000413( 16) 4 C 1 -0.000249( 3) 3 -0.000271( 17) 2 0.000007( 30) 0 5 C 4 -0.000850( 4) 1 -0.003139( 18) 3 -0.000477( 31) 0 6 H 5 -0.000086( 5) 4 0.000188( 19) 1 -0.000531( 32) 0 7 H 5 0.000059( 6) 4 -0.000125( 20) 1 0.000501( 33) 0 8 H 4 -0.000021( 7) 1 -0.000066( 21) 5 -0.000040( 34) 0 9 H 5 0.000285( 8) 4 -0.000062( 22) 1 -0.001344( 35) 0 10 C 5 0.003034( 9) 4 -0.001075( 23) 1 0.000973( 36) 0 11 C 10 -0.000941( 10) 5 -0.001086( 24) 4 0.004185( 37) 0 12 H 10 -0.000030( 11) 5 0.000541( 25) 4 0.000112( 38) 0 13 C 11 -0.000027( 12) 10 -0.003605( 26) 5 -0.000648( 39) 0 14 H 11 0.000002( 13) 10 0.000109( 27) 5 0.000057( 40) 0 15 H 13 -0.000075( 14) 11 0.000188( 28) 10 -0.000034( 41) 0 16 H 13 0.000071( 15) 11 -0.000191( 29) 10 -0.000203( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004185256 RMS 0.001178681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 82 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36961 B2 0.00247 0.36753 B3 0.01322 0.00752 0.47772 B4 0.00843 -0.00723 0.08758 0.77575 B5 -0.00188 -0.00102 -0.00331 0.00252 0.39950 B6 0.00186 0.00069 -0.00162 0.00855 0.00693 B7 0.00138 0.00000 0.00529 0.00425 0.00191 B8 -0.00447 -0.00479 0.00261 0.00588 -0.00335 B9 0.01361 0.01692 -0.05345 -0.06161 -0.01073 B10 0.00149 -0.00160 -0.01193 0.02119 0.00086 B11 0.00250 0.00002 -0.00093 0.00136 -0.00243 B12 -0.00717 0.00637 0.01787 -0.01407 0.00244 B13 0.00254 0.00090 -0.00121 0.00150 0.00137 B14 0.01512 0.00577 -0.00999 -0.00639 0.00407 B15 -0.00073 -0.00104 0.00160 -0.00652 0.00012 A1 0.00629 0.02210 -0.03505 -0.02604 -0.00040 A2 -0.00748 0.01031 -0.00540 0.00464 0.00141 A3 0.02891 -0.02623 0.11227 0.23106 -0.02119 A4 0.00438 0.00088 0.00110 0.01475 -0.00002 A5 0.00626 0.00055 0.02266 0.01274 -0.02276 A6 -0.00007 0.00376 0.04241 -0.04233 -0.00750 A7 -0.02506 -0.02090 -0.02060 0.02706 -0.02817 A8 0.06550 0.02981 -0.10761 -0.02414 0.02633 A9 0.02462 0.02357 -0.27518 -0.23150 -0.02101 A10 0.00037 0.00582 0.00206 0.00353 0.00618 A11 0.01011 -0.01731 -0.09621 0.02323 -0.00871 A12 0.00011 -0.00191 -0.00269 -0.00144 0.00105 A13 -0.00071 -0.00153 0.03117 0.01479 0.00120 A14 -0.00293 -0.00055 -0.00913 0.00778 -0.00121 D1 0.00022 0.00003 0.03280 -0.03485 -0.00136 D2 -0.01188 0.01159 0.01190 -0.06262 -0.00303 D3 -0.00491 -0.00250 -0.02849 -0.00117 0.00870 D4 0.00100 0.00064 0.01233 -0.00011 -0.00343 D5 0.00169 -0.00120 -0.00573 0.01081 0.00069 D6 -0.02223 -0.00144 -0.02499 -0.02303 0.02117 D7 0.03572 0.03569 0.04498 -0.07265 -0.03539 D8 -0.01428 0.03662 0.06684 -0.21205 0.01662 D9 -0.00058 0.00012 0.00666 0.00880 -0.00154 D10 0.00705 0.02194 -0.10473 -0.24600 -0.00635 D11 -0.00186 0.00004 0.00139 -0.00149 0.00269 D12 0.00235 0.00257 0.05679 0.03860 0.00234 D13 -0.00028 0.00171 0.00122 -0.04919 -0.00306 B6 B7 B8 B9 B10 B6 0.39586 B7 0.00225 0.38865 B8 0.00288 -0.00222 0.17183 B9 -0.01220 -0.00045 -0.11088 0.38652 B10 0.00904 0.00316 -0.00086 -0.03206 0.74726 B11 -0.00099 -0.00052 0.00427 -0.00598 0.00496 B12 0.00258 0.00301 0.00516 -0.07872 0.07065 B13 0.00018 -0.00106 -0.00134 -0.00101 0.00798 B14 0.00046 0.00070 0.00016 -0.00074 0.00294 B15 -0.00070 -0.00012 0.00312 0.00737 -0.00301 A1 0.00011 0.00232 -0.00635 -0.01362 -0.00014 A2 -0.00414 0.00559 0.00028 -0.00245 0.00812 A3 0.00328 -0.02726 0.00513 -0.03494 0.07934 A4 -0.02459 0.00303 -0.00509 0.00189 -0.01606 A5 -0.00303 -0.00366 -0.00349 0.00684 -0.01922 A6 -0.00138 0.00020 -0.00027 0.00169 -0.00455 A7 0.01175 0.00147 1.28381 -0.72057 -0.01752 A8 -0.01805 -0.00386 -1.23626 1.59219 -0.08853 A9 -0.00792 -0.00465 0.00581 0.97291 0.02435 A10 0.00010 0.00092 0.00032 0.02970 -0.01115 A11 -0.00070 -0.00034 -0.01303 0.01559 0.27907 A12 0.00057 0.00105 -0.00351 0.01060 0.03881 A13 0.00138 0.00090 0.00161 -0.03643 -0.01045 A14 -0.00009 -0.00109 -0.00330 -0.01811 0.02216 D1 0.00135 0.00039 0.00106 -0.03417 0.02846 D2 0.00307 0.00073 -0.00519 0.02465 -0.02515 D3 0.01294 0.00076 0.00158 -0.02167 -0.00166 D4 -0.00812 -0.00032 -0.00005 0.01677 0.00448 D5 -0.00181 0.00509 -0.00029 -0.00015 0.00475 D6 0.02795 0.01555 -0.18021 0.07868 0.14972 D7 -0.03206 -0.01597 0.20162 0.43227 -0.34481 D8 0.01372 0.01220 0.01567 0.12854 -0.19901 D9 -0.00004 -0.00129 0.00213 -0.00014 0.03952 D10 0.00242 0.00490 0.01680 0.52591 -0.08648 D11 0.00198 0.00145 0.00771 -0.01219 0.00072 D12 0.00195 0.00069 0.00334 -0.03407 -0.04444 D13 -0.00065 0.00074 0.00039 0.04142 -0.01866 B11 B12 B13 B14 B15 B11 0.39226 B12 -0.00188 0.48412 B13 -0.00120 0.00858 0.38602 B14 -0.00282 -0.00010 0.00006 0.38180 B15 -0.00074 0.00816 -0.00053 0.00171 0.37132 A1 -0.00284 0.04666 -0.00027 -0.00306 -0.00061 A2 0.00039 0.01019 -0.00052 -0.00502 0.00029 A3 0.00658 -0.13377 0.00384 0.00117 -0.01125 A4 -0.00301 -0.00263 -0.00273 -0.00501 -0.00382 A5 -0.00421 -0.00943 -0.00194 -0.00588 -0.00032 A6 -0.00061 -0.00488 -0.00050 -0.00199 0.00168 A7 0.03201 0.05392 0.03621 0.01966 0.00884 A8 -0.02250 -0.38864 -0.03178 -0.00153 0.01699 A9 -0.00781 -0.20245 -0.01192 0.04132 0.01408 A10 -0.00638 0.01679 -0.00308 0.00239 0.00219 A11 -0.01183 0.01948 -0.02264 0.02935 -0.03151 A12 0.00330 -0.04332 0.00240 0.00240 -0.00413 A13 0.00102 0.05547 -0.00048 0.00113 -0.00997 A14 0.00213 0.04699 0.00430 -0.01364 -0.00076 D1 0.00015 0.04615 0.00125 0.00560 0.00124 D2 -0.00244 0.03966 0.00057 0.00200 0.00177 D3 0.00096 0.00877 0.00059 0.00632 -0.00035 D4 0.00133 -0.00064 -0.00108 -0.00092 -0.00188 D5 0.00021 -0.00565 -0.00093 -0.00043 -0.00123 D6 -0.07566 0.04032 0.00138 0.03997 -0.00480 D7 0.08230 -0.17222 -0.00028 -0.04287 0.02951 D8 -0.02536 0.09361 -0.00522 -0.00284 0.02860 D9 -0.00284 -0.01776 0.00371 -0.00110 -0.00035 D10 -0.00373 -0.02878 0.00522 0.01815 0.03340 D11 0.00206 0.00011 -0.00479 0.00271 0.00127 D12 0.00200 -0.01050 0.00360 0.00464 0.01472 D13 -0.00199 0.00787 -0.00222 -0.01408 -0.00353 A1 A2 A3 A4 A5 A1 0.26392 A2 0.09690 0.30541 A3 -0.10574 0.08342 1.23944 A4 -0.00128 0.00274 -0.02666 0.26909 A5 -0.00198 -0.00150 0.01760 0.09549 0.26328 A6 0.00369 0.02711 0.14023 -0.01986 0.00800 A7 -0.06487 0.03682 0.08454 0.00552 0.02216 A8 -0.09438 -0.01929 0.51902 -0.00105 -0.01824 A9 -0.13131 -0.03071 0.19596 -0.00536 0.00063 A10 -0.00525 -0.00300 0.03111 -0.00623 0.00063 A11 -0.05144 0.08247 0.51017 -0.00708 -0.00963 A12 -0.00077 0.00193 0.01016 -0.00057 0.00037 A13 0.00674 -0.01440 -0.03509 -0.00106 -0.00119 A14 -0.00754 0.01639 0.08708 0.00012 -0.00244 D1 -0.01707 -0.07972 -0.13243 -0.00442 0.00494 D2 0.05704 -0.05946 -0.28159 -0.00285 -0.00022 D3 -0.00256 -0.00800 -0.01904 -0.00749 -0.03742 D4 -0.00229 -0.00234 -0.01289 0.04523 0.01305 D5 0.00148 -0.00478 -0.00553 -0.00412 0.00502 D6 0.03620 -0.03241 -0.03079 -0.00703 -0.03004 D7 -0.06345 -0.05955 -0.19102 -0.01694 0.04665 D8 0.08072 -0.16811 -0.91478 0.00055 0.00472 D9 -0.00007 0.00760 0.01204 -0.00167 -0.00246 D10 -0.02549 -0.10426 -0.46111 -0.00749 0.00773 D11 0.00286 -0.00725 -0.01489 0.00092 0.00063 D12 0.00080 -0.00903 0.01217 -0.00258 -0.00175 D13 0.01424 -0.01220 -0.17293 0.00228 0.00322 A6 A7 A8 A9 A10 A6 0.29917 A7 0.00505 13.74634 A8 0.00975 -13.45840 17.60549 A9 0.00466 -0.36020 4.30661 4.84880 A10 -0.00096 -0.05926 0.08447 0.06904 0.19695 A11 -0.00500 -0.11734 0.46943 0.67492 0.02968 A12 0.00061 -0.03059 0.05389 0.02762 -0.00591 A13 -0.00103 0.04033 -0.19031 -0.22663 -0.00358 A14 -0.00010 -0.02561 -0.00797 -0.01225 0.00025 D1 -0.00547 -0.01662 -0.28738 -0.11707 0.00113 D2 -0.00189 -0.06015 -0.15022 -0.03153 -0.00164 D3 -0.00798 -0.06847 0.10508 -0.01668 -0.01038 D4 -0.00560 0.03637 -0.07513 0.03211 -0.00509 D5 -0.02563 0.00343 0.01318 0.00851 0.00182 D6 -0.01970 -1.62008 1.51828 0.04877 0.12213 D7 0.02482 1.80194 0.34313 1.98466 -0.10633 D8 -0.00039 0.25742 -0.28409 0.10480 0.02070 D9 0.00201 -0.04128 0.11622 0.03008 -0.00091 D10 0.00163 -0.11759 2.11643 2.33499 -0.01055 D11 -0.00130 -0.04055 0.01220 -0.02936 -0.02835 D12 -0.00126 0.02772 -0.12283 -0.31168 -0.00226 D13 0.00142 0.04423 -0.00675 0.08518 0.00400 A11 A12 A13 A14 D1 A11 1.20823 A12 0.15705 0.29899 A13 -0.05236 0.00269 0.27886 A14 0.07137 -0.02020 0.07827 0.27928 D1 -0.01156 -0.00163 0.01030 -0.00839 0.23758 D2 -0.17354 -0.00360 0.01555 -0.02055 0.12308 D3 -0.01950 -0.00047 0.00161 0.00170 0.00373 D4 0.00108 -0.00036 -0.00063 -0.00340 0.00686 D5 0.01668 0.00134 -0.00303 0.00443 0.00780 D6 0.29110 0.00050 -0.00392 0.03888 0.00535 D7 -0.63576 0.00183 -0.03733 -0.13954 -0.08693 D8 -0.80228 -0.03729 0.06523 -0.14815 0.09066 D9 0.00745 0.01721 -0.00161 0.00298 -0.00719 D10 -0.18331 -0.01924 -0.06141 -0.10797 -0.02095 D11 0.01625 0.02634 -0.00042 -0.00049 0.00686 D12 -0.13859 0.00231 0.00469 -0.06659 -0.00281 D13 -0.11890 0.00599 0.05059 0.00738 0.00545 D2 D3 D4 D5 D6 D2 0.26034 D3 0.00084 0.13470 D4 -0.00019 -0.02631 0.13592 D5 0.02761 -0.02250 -0.01637 0.10021 D6 0.04504 0.03501 -0.01427 0.00922 3.53516 D7 0.13673 -0.10704 -0.04201 -0.01925 -3.67124 D8 0.36900 0.02656 0.01204 -0.03251 0.54719 D9 -0.00779 0.00214 -0.00604 0.00004 0.34314 D10 0.13456 0.00241 0.01961 -0.01566 0.10968 D11 0.01030 -0.00007 0.00134 -0.00273 0.02701 D12 -0.00126 0.00045 -0.00031 -0.00218 -0.04478 D13 0.03853 -0.00005 0.00002 -0.00560 -0.01691 D7 D8 D9 D10 D11 D7 5.66093 D8 0.36043 1.82453 D9 -0.31455 -0.14606 0.27543 D10 1.39390 1.00646 0.03123 1.98614 D11 -0.02392 0.02841 0.00263 -0.05488 0.09997 D12 0.02859 0.06692 -0.01182 -0.07835 -0.00959 D13 0.14953 0.26285 0.00699 0.26659 -0.01705 D12 D13 D12 0.21308 D13 -0.08553 0.21897 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.21316 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 69 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05057 -0.00004 0.00002 -0.00014 -0.00012 2.05045 B2 2.04861 -0.00003 0.00000 -0.00009 -0.00009 2.04852 B3 2.85053 -0.00002 0.00003 -0.00016 -0.00013 2.85040 B4 2.48669 0.00001 0.00000 0.00002 0.00002 2.48671 B5 2.02874 -0.00004 -0.00001 -0.00007 -0.00007 2.02866 B6 2.02888 -0.00001 -0.00002 0.00002 0.00000 2.02888 B7 2.03451 -0.00001 -0.00001 0.00000 -0.00001 2.03450 B8 7.49473 -0.00004 -0.00010 -0.00011 -0.00021 7.49452 B9 6.43428 0.00001 -0.00001 -0.00001 -0.00001 6.43427 B10 2.48657 0.00001 0.00000 0.00002 0.00002 2.48659 B11 2.02870 0.00001 -0.00001 0.00004 0.00002 2.02872 B12 2.84913 0.00002 -0.00002 0.00013 0.00011 2.84924 B13 2.03454 0.00001 -0.00001 0.00004 0.00003 2.03456 B14 2.05070 0.00002 -0.00002 0.00009 0.00007 2.05077 B15 2.04866 0.00001 0.00000 0.00003 0.00003 2.04869 A1 1.88137 -0.00001 0.00000 -0.00008 -0.00008 1.88129 A2 1.92679 0.00001 0.00002 0.00003 0.00006 1.92685 A3 2.17166 0.00002 -0.00001 0.00010 0.00009 2.17175 A4 2.12548 0.00001 0.00000 0.00002 0.00002 2.12549 A5 2.12713 0.00003 -0.00001 0.00013 0.00012 2.12725 A6 2.02016 0.00001 0.00001 0.00000 0.00001 2.02017 A7 1.61248 -0.00004 0.00001 -0.00002 -0.00001 1.61247 A8 1.36508 0.00001 0.00000 0.00000 0.00000 1.36508 A9 1.36487 -0.00001 0.00000 -0.00001 -0.00001 1.36487 A10 1.37136 -0.00002 0.00003 -0.00014 -0.00011 1.37125 A11 2.17231 -0.00001 0.00000 -0.00001 -0.00001 2.17230 A12 2.08968 0.00000 -0.00001 -0.00002 -0.00003 2.08965 A13 1.91824 0.00000 0.00001 -0.00003 -0.00003 1.91821 A14 1.92717 0.00000 0.00000 -0.00003 -0.00004 1.92714 D1 2.09493 0.00000 0.00001 0.00007 0.00008 2.09500 D2 0.44501 -0.00001 -0.00003 -0.00004 -0.00008 0.44494 D3 -0.03677 -0.00004 0.00007 -0.00038 -0.00032 -0.03708 D4 3.09589 0.00001 -0.00001 0.00005 0.00005 3.09594 D5 3.08955 0.00000 0.00003 -0.00003 0.00001 3.08956 D6 1.12250 -0.00004 -0.00002 -0.00001 -0.00003 1.12246 D7 1.15617 0.00004 0.00001 0.00006 0.00006 1.15624 D8 -0.91201 -0.00001 0.00000 0.00004 0.00004 -0.91197 D9 1.29016 0.00002 0.00004 0.00017 0.00021 1.29037 D10 1.15665 0.00000 0.00000 -0.00005 -0.00005 1.15660 D11 -1.93080 -0.00001 0.00002 -0.00014 -0.00012 -1.93091 D12 -3.76694 0.00000 -0.00001 0.00004 0.00003 -3.76691 D13 0.44418 0.00001 0.00000 0.00016 0.00015 0.44434 Item Value Threshold Pt 82 Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in energy=-4.718448D-08 Optimization completed. -- Optimized point # 82 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0851 -DE/DX = 0.0 ! ! B2 1.084 -DE/DX = 0.0001 ! ! B3 1.5084 -DE/DX = -0.0002 ! ! B4 1.3159 -DE/DX = -0.0008 ! ! B5 1.0735 -DE/DX = -0.0001 ! ! B6 1.0736 -DE/DX = 0.0001 ! ! B7 1.0766 -DE/DX = 0.0 ! ! B8 3.9659 -DE/DX = 0.0003 ! ! B9 3.4049 -DE/DX = 0.003 ! ! B10 1.3158 -DE/DX = -0.0009 ! ! B11 1.0736 -DE/DX = 0.0 ! ! B12 1.5078 -DE/DX = 0.0 ! ! B13 1.0766 -DE/DX = 0.0 ! ! B14 1.0852 -DE/DX = -0.0001 ! ! B15 1.0841 -DE/DX = 0.0001 ! ! A1 107.7899 -DE/DX = -0.0004 ! ! A2 110.4003 -DE/DX = -0.0003 ! ! A3 124.4324 -DE/DX = -0.0031 ! ! A4 121.7819 -DE/DX = 0.0002 ! ! A5 121.8826 -DE/DX = -0.0001 ! ! A6 115.7473 -DE/DX = -0.0001 ! ! A7 92.3877 -DE/DX = -0.0001 ! ! A8 78.2134 -DE/DX = -0.0011 ! ! A9 78.2012 -DE/DX = -0.0011 ! ! A10 78.567 -DE/DX = 0.0005 ! ! A11 124.4636 -DE/DX = -0.0036 ! ! A12 119.7283 -DE/DX = 0.0001 ! ! A13 109.9056 -DE/DX = 0.0002 ! ! A14 110.4169 -DE/DX = -0.0002 ! ! D1 120.0349 -DE/DX = 0.0 ! ! D2 25.4932 -DE/DX = -0.0005 ! ! D3 -2.1248 -DE/DX = -0.0005 ! ! D4 177.3843 -DE/DX = 0.0005 ! ! D5 177.0187 -DE/DX = 0.0 ! ! D6 64.3125 -DE/DX = -0.0013 ! ! D7 66.2475 -DE/DX = 0.001 ! ! D8 -52.2522 -DE/DX = 0.0042 ! ! D9 73.9326 -DE/DX = 0.0001 ! ! D10 66.2685 -DE/DX = -0.0006 ! ! D11 -110.6331 -DE/DX = 0.0001 ! ! D12 -215.828 -DE/DX = 0.0 ! ! D13 25.4587 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.20137 NET REACTION COORDINATE UP TO THIS POINT = 8.17724 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086290( 1) 3 3 H 1 1.084676( 2) 2 107.454( 16) 4 4 C 1 1.506678( 3) 3 110.478( 17) 2 120.020( 30) 0 5 5 C 4 1.315709( 4) 1 124.551( 18) 3 25.236( 31) 0 6 6 H 5 1.073654( 5) 4 121.694( 19) 1 -2.309( 32) 0 7 7 H 5 1.072887( 6) 4 122.084( 20) 1 177.589( 33) 0 8 8 H 4 1.076076( 7) 1 115.786( 21) 5 177.010( 34) 0 9 9 H 5 3.985655( 8) 4 92.098( 22) 1 64.229( 35) 0 10 10 C 5 3.420786( 9) 4 77.941( 23) 1 66.271( 36) 0 11 11 C 10 1.315432( 10) 5 77.970( 24) 4 -52.205( 37) 0 12 12 H 10 1.074823( 11) 5 78.687( 25) 4 74.264( 38) 0 13 13 C 11 1.509034( 12) 10 124.381( 26) 5 66.292( 39) 0 14 14 H 11 1.075565( 13) 10 119.834( 27) 5 -110.625( 40) 0 15 15 H 13 1.084753( 14) 11 109.887( 28) 10 -216.020( 41) 0 16 16 H 13 1.084570( 15) 11 110.363( 29) 10 25.119( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086290 3 1 0 1.034733 0.000000 -0.325346 4 6 0 -0.714650 1.222123 -0.515528 5 6 0 -0.364030 1.893168 -1.591565 6 1 0 0.501303 1.623889 -2.167258 7 1 0 -0.924551 2.737066 -1.944748 8 1 0 -1.595781 1.513673 0.029033 9 1 0 -1.139112 -1.216148 -3.961554 10 6 0 -1.349933 -1.105777 -2.909177 11 6 0 -0.487632 -1.480690 -1.989265 12 1 0 -2.296992 -0.665490 -2.655267 13 6 0 -0.694212 -1.303689 -0.504954 14 1 0 0.457591 -1.902267 -2.281957 15 1 0 -0.275517 -2.149791 0.029365 16 1 0 -1.752878 -1.254896 -0.274437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086290 0.000000 3 H 1.084676 1.750253 0.000000 4 C 1.506678 2.137786 2.142451 0.000000 5 C 2.499936 3.299622 2.672813 1.315709 0.000000 6 H 2.754147 3.670680 2.512807 2.090016 1.073654 7 H 3.482581 4.187304 3.735343 2.093270 1.072887 8 H 2.199674 2.440392 3.055551 1.076076 2.070643 9 H 4.297733 5.315762 4.407565 4.242691 3.985655 10 C 3.392399 4.359910 3.685858 3.398861 3.420786 11 C 2.527331 3.448081 2.697900 3.086849 3.399465 12 H 3.573443 4.440529 4.119684 3.262724 3.378541 13 C 1.560934 2.171081 2.172812 2.525917 3.392586 14 H 3.005884 3.895266 2.789272 3.775743 3.944240 15 H 2.167573 2.411348 2.542474 3.443770 4.356692 16 H 2.173168 2.549298 3.057471 2.696602 3.684295 6 7 8 9 10 6 H 0.000000 7 H 1.822562 0.000000 8 H 3.038684 2.417240 0.000000 9 H 3.738485 4.443134 4.856466 0.000000 10 C 3.380620 3.984785 3.943987 1.078947 0.000000 11 C 3.263140 4.240560 3.777265 2.093880 1.315432 12 H 3.648269 3.737087 3.527877 1.830382 1.074823 13 C 3.572565 4.295785 3.005911 3.486214 2.499885 14 H 3.528291 4.852570 4.607131 2.416871 2.072424 15 H 4.435004 5.310342 3.894107 4.188666 3.298388 16 H 4.117220 4.405885 2.789578 3.738053 2.669542 11 12 13 14 15 11 C 0.000000 12 H 2.093297 0.000000 13 C 1.509034 2.756818 0.000000 14 H 1.075565 3.042483 2.200610 0.000000 15 H 2.137184 3.673793 1.084753 2.437401 0.000000 16 H 2.143004 2.512331 1.084570 3.055388 1.753775 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.4545 H2-C1-C4=110.0087 H3-C1-C4=110.4782 C1-C4-C5=124.5505 C4-C5-H6=121.6943 C4-C5-H7=122.0844 H6-C5-H7=116.2212 C1-C4-H8=115.7856 C5-C4-H8=119.5973 C4-C5-H9= 92.0977 H6-C5-H9= 69.037 H7-C5-H9=108.438 C4-C5-C10= 77.9408 H6-C5-C10= 78.8066 H7-C5-C10=114.3432 H9-C5-C10= 14.3014 C5-C10-C11= 77.9697 C5-C10-H12= 78.6873 C11-C10-H12=121.9482 C10-C11-C13=124.3812 C10-C11-H14=119.8343 C13-C11-H14=115.7185 C11-C13-H15=109.8875 C11-C13-H16=110.3628 H15-C13-H16=107.8883 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741899 1.154256 -0.244046 2 1 0 -1.207488 2.092724 0.043235 3 1 0 -0.758025 1.101268 -1.327307 4 6 0 -1.502278 -0.002060 0.351636 5 6 0 -1.691630 -1.158250 -0.247079 6 1 0 -1.335087 -1.342922 -1.242824 7 1 0 -2.207805 -1.969068 0.229602 8 1 0 -1.862944 0.142149 1.355162 9 1 0 2.210764 -1.968600 -0.236972 10 6 0 1.693078 -1.155880 0.248426 11 6 0 1.503162 -0.001302 -0.352609 12 1 0 1.334390 -1.344655 1.243892 13 6 0 0.740349 1.155337 0.245292 14 1 0 1.862080 0.145091 -1.355898 15 1 0 1.202176 2.092377 -0.046879 16 1 0 0.757247 1.099030 1.328267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8940125 2.8553592 2.0417520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1108889615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689336349 A.U. after 10 cycles Convg = 0.3198D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001201286 -0.000412039 0.000186972 2 1 -0.000423816 0.000051282 -0.000760040 3 1 -0.000429371 -0.000055602 -0.000486397 4 6 -0.000263560 0.001117112 0.000074127 5 6 0.001611500 0.001550809 0.001279619 6 1 0.000026692 0.000126798 -0.000001004 7 1 -0.000563323 0.000423739 0.000206317 8 1 -0.000354126 -0.000114591 0.000407408 9 1 -0.001148671 0.000246022 0.003625888 10 6 0.000110513 -0.002196965 -0.004938166 11 6 -0.000933624 -0.000094644 0.001454360 12 1 0.000840682 -0.000771902 -0.000285871 13 6 -0.000329192 0.000689415 -0.000686319 14 1 0.000584536 -0.000273818 -0.000253967 15 1 -0.000310939 -0.000363314 0.000122245 16 1 0.000381413 0.000077695 0.000054828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004938166 RMS 0.001133948 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000760( 1) 3 H 1 -0.000264( 2) 2 0.000870( 16) 4 C 1 0.000140( 3) 3 -0.000047( 17) 2 -0.000100( 30) 0 5 C 4 -0.000700( 4) 1 -0.003515( 18) 3 -0.000383( 31) 0 6 H 5 -0.000010( 5) 4 0.000185( 19) 1 -0.000158( 32) 0 7 H 5 0.000560( 6) 4 -0.000957( 20) 1 0.000099( 33) 0 8 H 4 0.000465( 7) 1 -0.000602( 21) 5 -0.000040( 34) 0 9 H 5 -0.002125( 8) 4 -0.023125( 22) 1 0.005763( 35) 0 10 C 5 0.004219( 9) 4 0.020666( 23) 1 -0.007333( 36) 0 11 C 10 0.000075( 10) 5 -0.000420( 24) 4 0.003762( 37) 0 12 H 10 -0.001124( 11) 5 0.000671( 25) 4 -0.000206( 38) 0 13 C 11 -0.000418( 12) 10 -0.001412( 26) 5 -0.001190( 39) 0 14 H 11 0.000690( 13) 10 -0.000140( 27) 5 -0.000020( 40) 0 15 H 13 0.000224( 14) 11 0.000096( 28) 10 -0.000843( 41) 0 16 H 13 -0.000357( 15) 11 0.000295( 29) 10 -0.000151( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023124935 RMS 0.005137681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 83 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36961 B2 0.00247 0.36753 B3 0.01322 0.00752 0.47772 B4 0.00843 -0.00723 0.08758 0.77575 B5 -0.00188 -0.00102 -0.00331 0.00252 0.39950 B6 0.00186 0.00069 -0.00162 0.00855 0.00693 B7 0.00138 0.00000 0.00529 0.00425 0.00191 B8 -0.00447 -0.00479 0.00261 0.00588 -0.00335 B9 0.01361 0.01692 -0.05345 -0.06161 -0.01073 B10 0.00149 -0.00160 -0.01193 0.02119 0.00086 B11 0.00250 0.00002 -0.00093 0.00136 -0.00243 B12 -0.00717 0.00637 0.01787 -0.01407 0.00244 B13 0.00254 0.00090 -0.00121 0.00150 0.00137 B14 0.01512 0.00577 -0.00999 -0.00639 0.00407 B15 -0.00073 -0.00104 0.00160 -0.00652 0.00012 A1 0.00629 0.02210 -0.03505 -0.02604 -0.00040 A2 -0.00748 0.01031 -0.00540 0.00464 0.00141 A3 0.02891 -0.02623 0.11227 0.23106 -0.02119 A4 0.00438 0.00088 0.00110 0.01475 -0.00002 A5 0.00626 0.00055 0.02266 0.01274 -0.02276 A6 -0.00007 0.00376 0.04241 -0.04233 -0.00750 A7 -0.02506 -0.02090 -0.02060 0.02706 -0.02817 A8 0.06550 0.02981 -0.10761 -0.02414 0.02633 A9 0.02462 0.02357 -0.27518 -0.23150 -0.02101 A10 0.00037 0.00582 0.00206 0.00353 0.00618 A11 0.01011 -0.01731 -0.09621 0.02323 -0.00871 A12 0.00011 -0.00191 -0.00269 -0.00144 0.00105 A13 -0.00071 -0.00153 0.03117 0.01479 0.00120 A14 -0.00293 -0.00055 -0.00913 0.00778 -0.00121 D1 0.00022 0.00003 0.03280 -0.03485 -0.00136 D2 -0.01188 0.01159 0.01190 -0.06262 -0.00303 D3 -0.00491 -0.00250 -0.02849 -0.00117 0.00870 D4 0.00100 0.00064 0.01233 -0.00011 -0.00343 D5 0.00169 -0.00120 -0.00573 0.01081 0.00069 D6 -0.02223 -0.00144 -0.02499 -0.02303 0.02117 D7 0.03572 0.03569 0.04498 -0.07265 -0.03539 D8 -0.01428 0.03662 0.06684 -0.21205 0.01662 D9 -0.00058 0.00012 0.00666 0.00880 -0.00154 D10 0.00705 0.02194 -0.10473 -0.24600 -0.00635 D11 -0.00186 0.00004 0.00139 -0.00149 0.00269 D12 0.00235 0.00257 0.05679 0.03860 0.00234 D13 -0.00028 0.00171 0.00122 -0.04919 -0.00306 B6 B7 B8 B9 B10 B6 0.39586 B7 0.00225 0.38865 B8 0.00288 -0.00222 0.17183 B9 -0.01220 -0.00045 -0.11088 0.38652 B10 0.00904 0.00316 -0.00086 -0.03206 0.74726 B11 -0.00099 -0.00052 0.00427 -0.00598 0.00496 B12 0.00258 0.00301 0.00516 -0.07872 0.07065 B13 0.00018 -0.00106 -0.00134 -0.00101 0.00798 B14 0.00046 0.00070 0.00016 -0.00074 0.00294 B15 -0.00070 -0.00012 0.00312 0.00737 -0.00301 A1 0.00011 0.00232 -0.00635 -0.01362 -0.00014 A2 -0.00414 0.00559 0.00028 -0.00245 0.00812 A3 0.00328 -0.02726 0.00513 -0.03494 0.07934 A4 -0.02459 0.00303 -0.00509 0.00189 -0.01606 A5 -0.00303 -0.00366 -0.00349 0.00684 -0.01922 A6 -0.00138 0.00020 -0.00027 0.00169 -0.00455 A7 0.01175 0.00147 1.28381 -0.72057 -0.01752 A8 -0.01805 -0.00386 -1.23626 1.59219 -0.08853 A9 -0.00792 -0.00465 0.00581 0.97291 0.02435 A10 0.00010 0.00092 0.00032 0.02970 -0.01115 A11 -0.00070 -0.00034 -0.01303 0.01559 0.27907 A12 0.00057 0.00105 -0.00351 0.01060 0.03881 A13 0.00138 0.00090 0.00161 -0.03643 -0.01045 A14 -0.00009 -0.00109 -0.00330 -0.01811 0.02216 D1 0.00135 0.00039 0.00106 -0.03417 0.02846 D2 0.00307 0.00073 -0.00519 0.02465 -0.02515 D3 0.01294 0.00076 0.00158 -0.02167 -0.00166 D4 -0.00812 -0.00032 -0.00005 0.01677 0.00448 D5 -0.00181 0.00509 -0.00029 -0.00015 0.00475 D6 0.02795 0.01555 -0.18021 0.07868 0.14972 D7 -0.03206 -0.01597 0.20162 0.43227 -0.34481 D8 0.01372 0.01220 0.01567 0.12854 -0.19901 D9 -0.00004 -0.00129 0.00213 -0.00014 0.03952 D10 0.00242 0.00490 0.01680 0.52591 -0.08648 D11 0.00198 0.00145 0.00771 -0.01219 0.00072 D12 0.00195 0.00069 0.00334 -0.03407 -0.04444 D13 -0.00065 0.00074 0.00039 0.04142 -0.01866 B11 B12 B13 B14 B15 B11 0.39226 B12 -0.00188 0.48412 B13 -0.00120 0.00858 0.38602 B14 -0.00282 -0.00010 0.00006 0.38180 B15 -0.00074 0.00816 -0.00053 0.00171 0.37132 A1 -0.00284 0.04666 -0.00027 -0.00306 -0.00061 A2 0.00039 0.01019 -0.00052 -0.00502 0.00029 A3 0.00658 -0.13377 0.00384 0.00117 -0.01125 A4 -0.00301 -0.00263 -0.00273 -0.00501 -0.00382 A5 -0.00421 -0.00943 -0.00194 -0.00588 -0.00032 A6 -0.00061 -0.00488 -0.00050 -0.00199 0.00168 A7 0.03201 0.05392 0.03621 0.01966 0.00884 A8 -0.02250 -0.38864 -0.03178 -0.00153 0.01699 A9 -0.00781 -0.20245 -0.01192 0.04132 0.01408 A10 -0.00638 0.01679 -0.00308 0.00239 0.00219 A11 -0.01183 0.01948 -0.02264 0.02935 -0.03151 A12 0.00330 -0.04332 0.00240 0.00240 -0.00413 A13 0.00102 0.05547 -0.00048 0.00113 -0.00997 A14 0.00213 0.04699 0.00430 -0.01364 -0.00076 D1 0.00015 0.04615 0.00125 0.00560 0.00124 D2 -0.00244 0.03966 0.00057 0.00200 0.00177 D3 0.00096 0.00877 0.00059 0.00632 -0.00035 D4 0.00133 -0.00064 -0.00108 -0.00092 -0.00188 D5 0.00021 -0.00565 -0.00093 -0.00043 -0.00123 D6 -0.07566 0.04032 0.00138 0.03997 -0.00480 D7 0.08230 -0.17222 -0.00028 -0.04287 0.02951 D8 -0.02536 0.09361 -0.00522 -0.00284 0.02860 D9 -0.00284 -0.01776 0.00371 -0.00110 -0.00035 D10 -0.00373 -0.02878 0.00522 0.01815 0.03340 D11 0.00206 0.00011 -0.00479 0.00271 0.00127 D12 0.00200 -0.01050 0.00360 0.00464 0.01472 D13 -0.00199 0.00787 -0.00222 -0.01408 -0.00353 A1 A2 A3 A4 A5 A1 0.26392 A2 0.09690 0.30541 A3 -0.10574 0.08342 1.23944 A4 -0.00128 0.00274 -0.02666 0.26909 A5 -0.00198 -0.00150 0.01760 0.09549 0.26328 A6 0.00369 0.02711 0.14023 -0.01986 0.00800 A7 -0.06487 0.03682 0.08454 0.00552 0.02216 A8 -0.09438 -0.01929 0.51902 -0.00105 -0.01824 A9 -0.13131 -0.03071 0.19596 -0.00536 0.00063 A10 -0.00525 -0.00300 0.03111 -0.00623 0.00063 A11 -0.05144 0.08247 0.51017 -0.00708 -0.00963 A12 -0.00077 0.00193 0.01016 -0.00057 0.00037 A13 0.00674 -0.01440 -0.03509 -0.00106 -0.00119 A14 -0.00754 0.01639 0.08708 0.00012 -0.00244 D1 -0.01707 -0.07972 -0.13243 -0.00442 0.00494 D2 0.05704 -0.05946 -0.28159 -0.00285 -0.00022 D3 -0.00256 -0.00800 -0.01904 -0.00749 -0.03742 D4 -0.00229 -0.00234 -0.01289 0.04523 0.01305 D5 0.00148 -0.00478 -0.00553 -0.00412 0.00502 D6 0.03620 -0.03241 -0.03079 -0.00703 -0.03004 D7 -0.06345 -0.05955 -0.19102 -0.01694 0.04665 D8 0.08072 -0.16811 -0.91478 0.00055 0.00472 D9 -0.00007 0.00760 0.01204 -0.00167 -0.00246 D10 -0.02549 -0.10426 -0.46111 -0.00749 0.00773 D11 0.00286 -0.00725 -0.01489 0.00092 0.00063 D12 0.00080 -0.00903 0.01217 -0.00258 -0.00175 D13 0.01424 -0.01220 -0.17293 0.00228 0.00322 A6 A7 A8 A9 A10 A6 0.29917 A7 0.00505 13.74634 A8 0.00975 -13.45840 17.60549 A9 0.00466 -0.36020 4.30661 4.84880 A10 -0.00096 -0.05926 0.08447 0.06904 0.19695 A11 -0.00500 -0.11734 0.46943 0.67492 0.02968 A12 0.00061 -0.03059 0.05389 0.02762 -0.00591 A13 -0.00103 0.04033 -0.19031 -0.22663 -0.00358 A14 -0.00010 -0.02561 -0.00797 -0.01225 0.00025 D1 -0.00547 -0.01662 -0.28738 -0.11707 0.00113 D2 -0.00189 -0.06015 -0.15022 -0.03153 -0.00164 D3 -0.00798 -0.06847 0.10508 -0.01668 -0.01038 D4 -0.00560 0.03637 -0.07513 0.03211 -0.00509 D5 -0.02563 0.00343 0.01318 0.00851 0.00182 D6 -0.01970 -1.62008 1.51828 0.04877 0.12213 D7 0.02482 1.80194 0.34313 1.98466 -0.10633 D8 -0.00039 0.25742 -0.28409 0.10480 0.02070 D9 0.00201 -0.04128 0.11622 0.03008 -0.00091 D10 0.00163 -0.11759 2.11643 2.33499 -0.01055 D11 -0.00130 -0.04055 0.01220 -0.02936 -0.02835 D12 -0.00126 0.02772 -0.12283 -0.31168 -0.00226 D13 0.00142 0.04423 -0.00675 0.08518 0.00400 A11 A12 A13 A14 D1 A11 1.20823 A12 0.15705 0.29899 A13 -0.05236 0.00269 0.27886 A14 0.07137 -0.02020 0.07827 0.27928 D1 -0.01156 -0.00163 0.01030 -0.00839 0.23758 D2 -0.17354 -0.00360 0.01555 -0.02055 0.12308 D3 -0.01950 -0.00047 0.00161 0.00170 0.00373 D4 0.00108 -0.00036 -0.00063 -0.00340 0.00686 D5 0.01668 0.00134 -0.00303 0.00443 0.00780 D6 0.29110 0.00050 -0.00392 0.03888 0.00535 D7 -0.63576 0.00183 -0.03733 -0.13954 -0.08693 D8 -0.80228 -0.03729 0.06523 -0.14815 0.09066 D9 0.00745 0.01721 -0.00161 0.00298 -0.00719 D10 -0.18331 -0.01924 -0.06141 -0.10797 -0.02095 D11 0.01625 0.02634 -0.00042 -0.00049 0.00686 D12 -0.13859 0.00231 0.00469 -0.06659 -0.00281 D13 -0.11890 0.00599 0.05059 0.00738 0.00545 D2 D3 D4 D5 D6 D2 0.26034 D3 0.00084 0.13470 D4 -0.00019 -0.02631 0.13592 D5 0.02761 -0.02250 -0.01637 0.10021 D6 0.04504 0.03501 -0.01427 0.00922 3.53516 D7 0.13673 -0.10704 -0.04201 -0.01925 -3.67124 D8 0.36900 0.02656 0.01204 -0.03251 0.54719 D9 -0.00779 0.00214 -0.00604 0.00004 0.34314 D10 0.13456 0.00241 0.01961 -0.01566 0.10968 D11 0.01030 -0.00007 0.00134 -0.00273 0.02701 D12 -0.00126 0.00045 -0.00031 -0.00218 -0.04478 D13 0.03853 -0.00005 0.00002 -0.00560 -0.01691 D7 D8 D9 D10 D11 D7 5.66093 D8 0.36043 1.82453 D9 -0.31455 -0.14606 0.27543 D10 1.39390 1.00646 0.03123 1.98614 D11 -0.02392 0.02841 0.00263 -0.05488 0.09997 D12 0.02859 0.06692 -0.01182 -0.07835 -0.00959 D13 0.14953 0.26285 0.00699 0.26659 -0.01705 D12 D13 D12 0.21308 D13 -0.08553 0.21897 ANGLE THETA= 82.17644 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 68 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05279 -0.00074 0.00000 -0.00215 -0.00215 2.05064 B2 2.04974 -0.00033 0.00000 -0.00113 -0.00113 2.04861 B3 2.84721 0.00029 0.00000 0.00204 0.00204 2.84925 B4 2.48633 -0.00011 0.00000 0.00019 0.00019 2.48652 B5 2.02891 0.00001 0.00000 -0.00026 -0.00026 2.02865 B6 2.02746 0.00054 0.00000 0.00123 0.00123 2.02869 B7 2.03349 0.00042 0.00000 0.00094 0.00094 2.03443 B8 7.53180 -0.00209 0.00000 -0.00347 -0.00347 7.52833 B9 6.46435 0.00104 0.00000 0.00106 0.00106 6.46540 B10 2.48581 0.00053 0.00000 0.00072 0.00072 2.48652 B11 2.03112 -0.00095 0.00000 -0.00221 -0.00221 2.02891 B12 2.85166 -0.00018 0.00000 -0.00160 -0.00160 2.85006 B13 2.03252 0.00074 0.00000 0.00195 0.00195 2.03447 B14 2.04989 0.00029 0.00000 0.00080 0.00080 2.05069 B15 2.04954 -0.00038 0.00000 -0.00077 -0.00077 2.04877 A1 1.87543 0.00075 0.00000 0.00467 0.00467 1.88010 A2 1.92821 -0.00006 0.00000 -0.00102 -0.00102 1.92719 A3 2.17382 -0.00047 0.00000 -0.00092 -0.00092 2.17290 A4 2.12397 0.00011 0.00000 0.00109 0.00109 2.12506 A5 2.13078 -0.00049 0.00000 -0.00261 -0.00261 2.12817 A6 2.02084 -0.00028 0.00000 -0.00105 -0.00105 2.01979 A7 1.60741 -0.00294 0.00000 -0.00098 -0.00098 1.60643 A8 1.36032 0.00115 0.00000 0.00009 0.00009 1.36041 A9 1.36083 -0.00030 0.00000 -0.00047 -0.00047 1.36035 A10 1.37335 0.00010 0.00000 -0.00014 -0.00014 1.37321 A11 2.17086 0.00051 0.00000 0.00137 0.00137 2.17223 A12 2.09150 -0.00036 0.00000 -0.00161 -0.00161 2.08989 A13 1.91790 0.00001 0.00000 -0.00009 -0.00009 1.91781 A14 1.92619 0.00020 0.00000 0.00073 0.00073 1.92693 D1 2.09474 -0.00004 0.00000 0.00014 0.00014 2.09487 D2 0.44045 -0.00026 0.00000 -0.00209 -0.00209 0.43836 D3 -0.04030 0.00012 0.00000 0.00136 0.00136 -0.03894 D4 3.09952 -0.00018 0.00000 -0.00164 -0.00164 3.09787 D5 3.08941 -0.00008 0.00000 0.00028 0.00028 3.08969 D6 1.12101 0.00067 0.00000 0.00125 0.00125 1.12226 D7 1.15664 -0.00073 0.00000 0.00029 0.00029 1.15693 D8 -0.91115 0.00053 0.00000 0.00009 0.00009 -0.91106 D9 1.29615 -0.00038 0.00000 -0.00240 -0.00240 1.29374 D10 1.15701 -0.00031 0.00000 -0.00011 -0.00011 1.15690 D11 -1.93076 -0.00002 0.00000 -0.00072 -0.00072 -1.93149 D12 -3.77026 -0.00041 0.00000 -0.00257 -0.00257 -3.77283 D13 0.43841 0.00002 0.00000 -0.00019 -0.00019 0.43822 Item Value Threshold Pt 83 Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.004668 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in energy=-2.941950D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085151( 1) 3 3 H 1 1.084078( 2) 2 107.722( 16) 4 4 C 1 1.507756( 3) 3 110.420( 17) 2 120.027( 30) 0 5 5 C 4 1.315809( 4) 1 124.498( 18) 3 25.116( 31) 0 6 6 H 5 1.073515( 5) 4 121.757( 19) 1 -2.231( 32) 0 7 7 H 5 1.073537( 6) 4 121.935( 20) 1 177.495( 33) 0 8 8 H 4 1.076576( 7) 1 115.725( 21) 5 177.026( 34) 0 9 9 H 5 3.983819( 8) 4 92.042( 22) 1 64.301( 35) 0 10 10 C 5 3.421345( 9) 4 77.946( 23) 1 66.287( 36) 0 11 11 C 10 1.315812( 10) 5 77.943( 24) 4 -52.200( 37) 0 12 12 H 10 1.073653( 11) 5 78.679( 25) 4 74.126( 38) 0 13 13 C 11 1.508189( 12) 10 124.460( 26) 5 66.286( 39) 0 14 14 H 11 1.076597( 13) 10 119.742( 27) 5 -110.666( 40) 0 15 15 H 13 1.085178( 14) 11 109.882( 28) 10 -216.167( 41) 0 16 16 H 13 1.084161( 15) 11 110.405( 29) 10 25.108( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085151 3 1 0 1.032633 0.000000 -0.329991 4 6 0 -0.716323 1.223365 -0.513408 5 6 0 -0.367356 1.894303 -1.590170 6 1 0 0.495673 1.624707 -2.168906 7 1 0 -0.931027 2.737847 -1.941153 8 1 0 -1.596190 1.514088 0.034615 9 1 0 -1.154258 -1.213519 -3.955131 10 6 0 -1.358596 -1.104042 -2.906595 11 6 0 -0.494465 -1.479377 -1.988030 12 1 0 -2.303534 -0.664436 -2.648581 13 6 0 -0.696057 -1.302865 -0.503834 14 1 0 0.450148 -1.902358 -2.284433 15 1 0 -0.278346 -2.151057 0.028801 16 1 0 -1.753368 -1.253166 -0.269251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085151 0.000000 3 H 1.084078 1.751845 0.000000 4 C 1.507756 2.136617 2.142221 0.000000 5 C 2.500395 3.298588 2.671405 1.315809 0.000000 6 H 2.754908 3.670729 2.511893 2.090617 1.073515 7 H 3.482915 4.185826 3.734650 2.092417 1.073537 8 H 2.200338 2.438014 3.055506 1.076576 2.072323 9 H 4.295113 5.311251 4.404175 4.239769 3.983819 10 C 3.393079 4.358753 3.684532 3.399512 3.421345 11 C 2.526918 3.446374 2.696234 3.086834 3.399436 12 H 3.572496 4.437173 4.116715 3.262207 3.378781 13 C 1.560705 2.169522 2.171647 2.526329 3.392647 14 H 3.006698 3.895600 2.788925 3.777212 3.945244 15 H 2.169182 2.412550 2.544493 3.445655 4.358202 16 H 2.171916 2.545413 3.055473 2.695974 3.684076 6 7 8 9 10 6 H 0.000000 7 H 1.823849 0.000000 8 H 3.040334 2.417372 0.000000 9 H 3.737432 4.440634 4.853165 0.000000 10 C 3.380616 3.984345 3.944841 1.073856 0.000000 11 C 3.263192 4.240019 3.776999 2.091768 1.315812 12 H 3.647714 3.736276 3.527867 1.824664 1.073653 13 C 3.572585 4.295166 3.005893 3.482726 2.500350 14 H 3.529250 4.853555 4.608426 2.416578 2.072667 15 H 4.436824 5.311129 3.894873 4.185440 3.298444 16 H 4.116919 4.404507 2.788321 3.734463 2.670893 11 12 13 14 15 11 C 0.000000 12 H 2.091217 0.000000 13 C 1.508189 2.755270 0.000000 14 H 1.076597 3.041022 2.200844 0.000000 15 H 2.136696 3.671485 1.085178 2.437951 0.000000 16 H 2.142478 2.512071 1.084161 3.055796 1.752351 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7219 H2-C1-C4=109.908 H3-C1-C4=110.4198 C1-C4-C5=124.498 C4-C5-H6=121.7571 C4-C5-H7=121.935 H6-C5-H7=116.3074 C1-C4-H8=115.7254 C5-C4-H8=119.7106 C4-C5-H9= 92.0416 H6-C5-H9= 69.0747 H7-C5-H9=108.3719 C4-C5-C10= 77.946 H6-C5-C10= 78.7787 H7-C5-C10=114.2486 H9-C5-C10= 14.2331 C5-C10-C11= 77.9426 C5-C10-H12= 78.6792 C11-C10-H12=121.8049 C10-C11-C13=124.4596 C10-C11-H14=119.7418 C13-C11-H14=115.7341 C11-C13-H15=109.8824 C11-C13-H16=110.4048 H15-C13-H16=107.7594 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741302 1.154907 0.244470 2 1 0 1.205881 2.091768 -0.045377 3 1 0 0.756798 1.099927 1.327043 4 6 0 1.502618 -0.001815 -0.351954 5 6 0 1.692333 -1.157560 0.247723 6 1 0 1.335410 -1.342973 1.243044 7 1 0 2.207988 -1.968069 -0.231502 8 1 0 1.862658 0.143766 -1.356042 9 1 0 -2.208314 -1.967212 0.232724 10 6 0 -1.692903 -1.157034 -0.248035 11 6 0 -1.502831 -0.001630 0.352194 12 1 0 -1.334265 -1.343739 -1.242646 13 6 0 -0.740767 1.154930 -0.244684 14 1 0 -1.863143 0.144331 1.356152 15 1 0 -1.204952 2.091873 0.045629 16 1 0 -0.756579 1.099540 -1.327313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8942117 2.8552364 2.0416541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1258960349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689370647 A.U. after 12 cycles Convg = 0.8707D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383182 -0.000026134 -0.000707798 2 1 0.000037126 -0.000007883 -0.000028989 3 1 0.000028423 -0.000017994 -0.000192362 4 6 0.000040776 0.000509549 0.000277078 5 6 0.000630118 0.001931131 0.001408881 6 1 0.000088106 0.000159983 0.000026810 7 1 -0.000076202 0.000168425 0.000196066 8 1 -0.000048877 -0.000069523 0.000058149 9 1 -0.000125375 -0.000233031 0.000108096 10 6 -0.000072623 -0.002178915 -0.000930142 11 6 -0.000260902 -0.000462754 0.000146825 12 1 -0.000016272 -0.000309409 -0.000093495 13 6 -0.000489995 0.000384934 -0.000297894 14 1 0.000028919 0.000018333 0.000049537 15 1 -0.000139618 0.000005034 0.000026748 16 1 -0.000006787 0.000128252 -0.000047510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178915 RMS 0.000537810 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000029( 1) 3 H 1 0.000086( 2) 2 -0.000076( 16) 4 C 1 -0.000061( 3) 3 -0.000189( 17) 2 0.000015( 30) 0 5 C 4 -0.000801( 4) 1 -0.003232( 18) 3 -0.000361( 31) 0 6 H 5 0.000016( 5) 4 0.000178( 19) 1 -0.000279( 32) 0 7 H 5 0.000108( 6) 4 -0.000363( 20) 1 0.000292( 33) 0 8 H 4 0.000051( 7) 1 -0.000169( 21) 5 -0.000061( 34) 0 9 H 5 0.000142( 8) 4 -0.001850( 22) 1 0.000242( 35) 0 10 C 5 0.002834( 9) 4 0.000011( 23) 1 -0.001096( 36) 0 11 C 10 -0.000677( 10) 5 -0.000862( 24) 4 0.003986( 37) 0 12 H 10 -0.000135( 11) 5 0.000590( 25) 4 -0.000086( 38) 0 13 C 11 -0.000168( 12) 10 -0.002655( 26) 5 -0.000800( 39) 0 14 H 11 0.000005( 13) 10 0.000108( 27) 5 0.000050( 40) 0 15 H 13 -0.000045( 14) 11 0.000132( 28) 10 -0.000229( 41) 0 16 H 13 0.000002( 15) 11 -0.000069( 29) 10 -0.000255( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003986179 RMS 0.001088038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 83 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37103 B2 0.00350 0.36817 B3 0.01343 0.00750 0.47745 B4 0.00788 -0.00753 0.08768 0.77586 B5 -0.00086 -0.00056 -0.00365 0.00241 0.39946 B6 0.00163 0.00034 -0.00198 0.00883 0.00624 B7 0.00115 -0.00033 0.00497 0.00451 0.00129 B8 -0.00205 -0.00249 0.00397 0.00436 -0.00001 B9 0.00974 0.01447 -0.05344 -0.06046 -0.01257 B10 0.00151 -0.00200 -0.01267 0.02162 -0.00032 B11 0.00337 0.00094 -0.00026 0.00071 -0.00096 B12 -0.00694 0.00661 0.01803 -0.01423 0.00281 B13 0.00142 0.00004 -0.00149 0.00200 0.00039 B14 0.01485 0.00550 -0.01015 -0.00621 0.00367 B15 -0.00058 -0.00078 0.00190 -0.00674 0.00067 A1 0.00582 0.02137 -0.03581 -0.02545 -0.00184 A2 -0.00732 0.01030 -0.00559 0.00471 0.00117 A3 0.02718 -0.02683 0.11315 0.23106 -0.02060 A4 0.00390 0.00067 0.00126 0.01479 0.00001 A5 0.00596 0.00074 0.02334 0.01242 -0.02181 A6 0.00023 0.00413 0.04273 -0.04260 -0.00685 A7 -0.00434 -0.00020 -0.00710 0.01293 0.00337 A8 0.04110 0.00784 -0.11921 -0.01001 -0.00392 A9 0.02250 0.02240 -0.27487 -0.23105 -0.02152 A10 0.00108 0.00608 0.00173 0.00351 0.00599 A11 0.01038 -0.01787 -0.09751 0.02392 -0.01068 A12 0.00078 -0.00148 -0.00269 -0.00164 0.00138 A13 -0.00050 -0.00142 0.03113 0.01475 0.00124 A14 -0.00333 -0.00093 -0.00935 0.00803 -0.00174 D1 0.00048 0.00021 0.03282 -0.03494 -0.00120 D2 -0.01157 0.01174 0.01181 -0.06266 -0.00302 D3 -0.00263 -0.00157 -0.02941 -0.00132 0.00832 D4 0.00023 0.00041 0.01279 -0.00015 -0.00306 D5 0.00174 -0.00120 -0.00576 0.01082 0.00065 D6 -0.02273 -0.00469 -0.03021 -0.01982 0.01257 D7 0.03256 0.03774 0.05218 -0.07593 -0.02536 D8 -0.01118 0.03809 0.06597 -0.21246 0.01671 D9 -0.00141 -0.00018 0.00707 0.00881 -0.00128 D10 0.00850 0.02278 -0.10486 -0.24636 -0.00586 D11 -0.00105 0.00043 0.00118 -0.00160 0.00273 D12 0.00325 0.00330 0.05707 0.03817 0.00322 D13 -0.00066 0.00149 0.00125 -0.04910 -0.00319 B6 B7 B8 B9 B10 B6 0.39555 B7 0.00197 0.38840 B8 0.00357 -0.00165 0.17265 B9 -0.01094 0.00073 -0.11941 0.39592 B10 0.00823 0.00244 0.00164 -0.03068 0.74542 B11 -0.00056 -0.00014 0.00398 -0.00936 0.00629 B12 0.00268 0.00309 0.00515 -0.07961 0.07096 B13 0.00024 -0.00099 -0.00288 0.00224 0.00769 B14 0.00037 0.00062 0.00012 0.00023 0.00262 B15 -0.00043 0.00012 0.00248 0.00643 -0.00234 A1 -0.00055 0.00173 -0.00487 -0.01101 -0.00184 A2 -0.00441 0.00535 0.00131 -0.00248 0.00757 A3 0.00479 -0.02589 -0.00158 -0.03245 0.08212 A4 -0.02426 0.00333 -0.00666 0.00274 -0.01550 A5 -0.00219 -0.00291 -0.00641 0.00625 -0.01743 A6 -0.00113 0.00042 -0.00069 0.00036 -0.00386 A7 0.01960 0.00818 1.28467 -0.79704 0.00845 A8 -0.02268 -0.00763 -1.25149 1.67394 -0.10853 A9 -0.00690 -0.00371 0.00014 0.97744 0.02585 A10 -0.00048 0.00039 0.00294 0.02862 -0.01221 A11 -0.00220 -0.00168 -0.00813 0.01747 0.27576 A12 0.00036 0.00085 -0.00207 0.00896 0.03859 A13 0.00127 0.00080 0.00219 -0.03687 -0.01062 A14 -0.00019 -0.00118 -0.00348 -0.01671 0.02178 D1 0.00129 0.00033 0.00157 -0.03486 0.02842 D2 0.00288 0.00056 -0.00424 0.02407 -0.02547 D3 0.01122 -0.00081 0.00963 -0.02544 -0.00472 D4 -0.00738 0.00036 -0.00326 0.01776 0.00589 D5 -0.00187 0.00504 -0.00007 -0.00019 0.00465 D6 0.02251 0.01069 -0.16410 0.09000 0.13706 D7 -0.02331 -0.00811 0.17096 0.42598 -0.32600 D8 0.01179 0.01042 0.02533 0.12270 -0.20223 D9 0.00067 -0.00064 -0.00106 0.00109 0.04083 D10 0.00182 0.00434 0.02038 0.52264 -0.08729 D11 0.00149 0.00100 0.01021 -0.01374 -0.00009 D12 0.00196 0.00069 0.00438 -0.03682 -0.04406 D13 -0.00050 0.00088 -0.00053 0.04227 -0.01845 B11 B12 B13 B14 B15 B11 0.39185 B12 -0.00196 0.48411 B13 -0.00169 0.00844 0.38686 B14 -0.00275 -0.00009 0.00022 0.38179 B15 -0.00113 0.00807 -0.00055 0.00179 0.37109 A1 -0.00192 0.04687 -0.00015 -0.00327 -0.00004 A2 0.00088 0.01031 -0.00073 -0.00514 0.00051 A3 0.00352 -0.13454 0.00561 0.00197 -0.01247 A4 -0.00371 -0.00281 -0.00227 -0.00483 -0.00408 A5 -0.00568 -0.00979 -0.00144 -0.00551 -0.00101 A6 -0.00092 -0.00495 -0.00063 -0.00193 0.00146 A7 0.02631 0.05305 0.02370 0.02017 0.00166 A8 -0.02334 -0.38941 -0.01550 -0.00031 0.02156 A9 -0.01020 -0.20307 -0.01004 0.04198 0.01329 A10 -0.00519 0.01708 -0.00379 0.00208 0.00266 A11 -0.00930 0.02008 -0.02333 0.02873 -0.03026 A12 0.00387 -0.04317 0.00184 0.00223 -0.00398 A13 0.00127 0.05553 -0.00067 0.00106 -0.00989 A14 0.00215 0.04698 0.00457 -0.01363 -0.00067 D1 0.00035 0.04620 0.00104 0.00554 0.00128 D2 -0.00202 0.03976 0.00029 0.00189 0.00192 D3 0.00457 0.00967 -0.00165 0.00535 0.00104 D4 -0.00015 -0.00101 -0.00027 -0.00053 -0.00248 D5 0.00031 -0.00562 -0.00098 -0.00046 -0.00118 D6 -0.06693 0.04236 -0.00008 0.03789 -0.00020 D7 0.06692 -0.17592 0.00496 -0.03904 0.02224 D8 -0.02114 0.09468 -0.00813 -0.00399 0.03014 D9 -0.00429 -0.01812 0.00456 -0.00071 -0.00092 D10 -0.00225 -0.02839 0.00396 0.01774 0.03386 D11 0.00314 0.00039 -0.00555 0.00242 0.00167 D12 0.00229 -0.01042 0.00294 0.00453 0.01468 D13 -0.00237 0.00777 -0.00189 -0.01398 -0.00365 A1 A2 A3 A4 A5 A1 0.26251 A2 0.09634 0.30527 A3 -0.10257 0.08406 1.23724 A4 -0.00060 0.00285 -0.02695 0.26907 A5 -0.00022 -0.00100 0.01521 0.09504 0.26158 A6 0.00422 0.02735 0.13883 -0.02017 0.00727 A7 -0.04804 0.04696 0.02018 -0.00927 -0.00731 A8 -0.10443 -0.02806 0.57863 0.01310 0.00611 A9 -0.12919 -0.03049 0.19617 -0.00513 -0.00044 A10 -0.00647 -0.00324 0.03189 -0.00614 0.00153 A11 -0.05459 0.08151 0.51492 -0.00615 -0.00644 A12 -0.00120 0.00194 0.00970 -0.00072 0.00046 A13 0.00652 -0.01443 -0.03509 -0.00108 -0.00107 A14 -0.00776 0.01623 0.08815 0.00037 -0.00198 D1 -0.01720 -0.07970 -0.13268 -0.00450 0.00493 D2 0.05664 -0.05952 -0.28146 -0.00285 0.00003 D3 -0.00618 -0.00866 -0.01707 -0.00729 -0.03486 D4 -0.00073 -0.00200 -0.01412 0.04505 0.01182 D5 0.00137 -0.00480 -0.00543 -0.00410 0.00511 D6 0.02469 -0.03627 -0.01082 -0.00296 -0.01754 D7 -0.04499 -0.05426 -0.21608 -0.02170 0.02883 D8 0.07667 -0.16873 -0.91353 0.00053 0.00727 D9 0.00142 0.00789 0.01103 -0.00180 -0.00358 D10 -0.02675 -0.10434 -0.46158 -0.00772 0.00825 D11 0.00183 -0.00740 -0.01460 0.00091 0.00127 D12 0.00084 -0.00881 0.01051 -0.00299 -0.00230 D13 0.01456 -0.01218 -0.17280 0.00234 0.00309 A6 A7 A8 A9 A10 A6 0.29898 A7 -0.00021 13.69018 A8 0.01202 -13.53993 17.81443 A9 0.00366 -0.41243 4.35924 4.85064 A10 -0.00042 -0.03416 0.06104 0.06889 0.19668 A11 -0.00371 -0.06725 0.42953 0.67731 0.02789 A12 0.00084 -0.01766 0.03998 0.02682 -0.00571 A13 -0.00092 0.04572 -0.19568 -0.22680 -0.00358 A14 -0.00004 -0.02625 -0.00505 -0.01134 -0.00017 D1 -0.00540 -0.01214 -0.29239 -0.11742 0.00124 D2 -0.00170 -0.05123 -0.15887 -0.03171 -0.00168 D3 -0.00636 0.00800 0.03290 -0.01746 -0.01105 D4 -0.00628 0.00541 -0.04683 0.03207 -0.00465 D5 -0.02558 0.00552 0.01131 0.00853 0.00178 D6 -0.01511 -1.45098 1.39202 0.06013 0.11456 D7 0.01717 1.49299 0.59826 1.97349 -0.09696 D8 0.00146 0.34817 -0.37208 0.10296 0.02034 D9 0.00135 -0.07182 0.14459 0.03021 -0.00057 D10 0.00224 -0.08486 2.08273 2.33355 -0.01032 D11 -0.00083 -0.01716 -0.01056 -0.02987 -0.02843 D12 -0.00121 0.03576 -0.13441 -0.31332 -0.00160 D13 0.00126 0.03581 0.00194 0.08556 0.00393 A11 A12 A13 A14 D1 A11 1.20230 A12 0.15676 0.29927 A13 -0.05263 0.00277 0.27888 A14 0.07062 -0.02043 0.07817 0.27932 D1 -0.01159 -0.00151 0.01034 -0.00848 0.23763 D2 -0.17407 -0.00349 0.01556 -0.02070 0.12313 D3 -0.02467 0.00022 0.00165 0.00041 0.00407 D4 0.00349 -0.00054 -0.00061 -0.00290 0.00675 D5 0.01650 0.00135 -0.00304 0.00439 0.00780 D6 0.26818 -0.00131 -0.00516 0.03643 0.00494 D7 -0.60230 0.00271 -0.03605 -0.13478 -0.08704 D8 -0.80762 -0.03625 0.06538 -0.14970 0.09115 D9 0.00968 0.01699 -0.00161 0.00349 -0.00731 D10 -0.18456 -0.01867 -0.06128 -0.10856 -0.02070 D11 0.01490 0.02662 -0.00038 -0.00089 0.00698 D12 -0.13776 0.00278 0.00486 -0.06677 -0.00263 D13 -0.11858 0.00584 0.05055 0.00753 0.00538 D2 D3 D4 D5 D6 D2 0.26035 D3 0.00078 0.13311 D4 -0.00011 -0.02515 0.13525 D5 0.02760 -0.02260 -0.01632 0.10021 D6 0.04271 0.01282 -0.00424 0.00849 3.44821 D7 0.13937 -0.08020 -0.05485 -0.01828 -3.54015 D8 0.36908 0.02598 0.01289 -0.03260 0.52352 D9 -0.00774 0.00303 -0.00660 0.00009 0.35251 D10 0.13472 0.00330 0.01948 -0.01566 0.10337 D11 0.01033 -0.00018 0.00154 -0.00275 0.02100 D12 -0.00100 0.00252 -0.00108 -0.00213 -0.04259 D13 0.03849 -0.00030 0.00006 -0.00560 -0.01531 D7 D8 D9 D10 D11 D7 5.47401 D8 0.38727 1.82541 D9 -0.32625 -0.14552 0.27497 D10 1.39935 1.00810 0.03098 1.98722 D11 -0.01717 0.02869 0.00275 -0.05443 0.10005 D12 0.02285 0.06953 -0.01261 -0.07727 -0.00891 D13 0.14817 0.26242 0.00706 0.26631 -0.01717 D12 D13 D12 0.21358 D13 -0.08581 0.21905 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 139.45796 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 67 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05064 0.00005 -0.00008 0.00022 0.00013 2.05077 B2 2.04861 0.00005 -0.00004 0.00016 0.00011 2.04872 B3 2.84925 0.00002 0.00008 0.00013 0.00021 2.84945 B4 2.48652 -0.00001 0.00001 0.00000 0.00001 2.48652 B5 2.02865 0.00008 -0.00001 0.00015 0.00014 2.02879 B6 2.02869 0.00003 0.00005 -0.00001 0.00004 2.02873 B7 2.03443 0.00002 0.00004 0.00000 0.00004 2.03447 B8 7.52833 -0.00003 -0.00019 0.00028 0.00009 7.52842 B9 6.46540 -0.00001 -0.00002 0.00000 -0.00002 6.46539 B10 2.48652 0.00001 0.00003 -0.00001 0.00002 2.48655 B11 2.02891 -0.00002 -0.00008 0.00002 -0.00007 2.02884 B12 2.85006 -0.00003 -0.00006 -0.00016 -0.00022 2.84984 B13 2.03447 -0.00001 0.00007 -0.00009 -0.00002 2.03446 B14 2.05069 0.00000 0.00003 -0.00007 -0.00004 2.05065 B15 2.04877 -0.00003 -0.00003 -0.00004 -0.00007 2.04870 A1 1.88010 0.00003 0.00018 -0.00001 0.00017 1.88027 A2 1.92719 0.00001 -0.00004 0.00010 0.00006 1.92725 A3 2.17290 -0.00004 -0.00004 -0.00011 -0.00015 2.17275 A4 2.12506 -0.00001 0.00004 -0.00001 0.00003 2.12509 A5 2.12817 -0.00005 -0.00010 -0.00011 -0.00021 2.12796 A6 2.01979 -0.00001 -0.00004 0.00003 -0.00001 2.01978 A7 1.60643 -0.00007 -0.00003 -0.00001 -0.00004 1.60639 A8 1.36041 0.00002 0.00001 -0.00002 -0.00001 1.36041 A9 1.36035 -0.00001 -0.00001 -0.00002 -0.00003 1.36032 A10 1.37321 0.00004 -0.00001 0.00037 0.00036 1.37357 A11 2.17223 0.00005 0.00005 0.00008 0.00014 2.17237 A12 2.08989 -0.00001 -0.00006 0.00003 -0.00003 2.08986 A13 1.91781 0.00001 0.00000 0.00010 0.00010 1.91791 A14 1.92693 0.00000 0.00003 0.00001 0.00004 1.92697 D1 2.09487 -0.00001 0.00001 -0.00010 -0.00009 2.09478 D2 0.43836 0.00001 -0.00007 0.00004 -0.00003 0.43834 D3 -0.03894 0.00011 0.00005 0.00085 0.00091 -0.03803 D4 3.09787 -0.00006 -0.00007 -0.00031 -0.00037 3.09750 D5 3.08969 0.00000 0.00001 0.00007 0.00008 3.08976 D6 1.12226 0.00005 0.00005 -0.00004 0.00001 1.12227 D7 1.15693 -0.00008 0.00001 -0.00011 -0.00010 1.15683 D8 -0.91106 0.00004 0.00000 0.00003 0.00003 -0.91102 D9 1.29374 -0.00006 -0.00010 -0.00029 -0.00039 1.29335 D10 1.15690 0.00001 0.00000 0.00014 0.00013 1.15703 D11 -1.93149 0.00003 -0.00003 0.00039 0.00037 -1.93112 D12 -3.77283 0.00001 -0.00009 0.00006 -0.00002 -3.77285 D13 0.43822 -0.00001 0.00000 -0.00024 -0.00024 0.43798 Item Value Threshold Pt 83 Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in energy=-1.851345D-07 Optimization completed. -- Optimized point # 83 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0852 -DE/DX = 0.0 ! ! B2 1.0841 -DE/DX = 0.0001 ! ! B3 1.5079 -DE/DX = -0.0001 ! ! B4 1.3158 -DE/DX = -0.0008 ! ! B5 1.0736 -DE/DX = 0.0 ! ! B6 1.0736 -DE/DX = 0.0001 ! ! B7 1.0766 -DE/DX = 0.0001 ! ! B8 3.9839 -DE/DX = 0.0001 ! ! B9 3.4213 -DE/DX = 0.0028 ! ! B10 1.3158 -DE/DX = -0.0007 ! ! B11 1.0736 -DE/DX = -0.0001 ! ! B12 1.5081 -DE/DX = -0.0002 ! ! B13 1.0766 -DE/DX = 0.0 ! ! B14 1.0852 -DE/DX = 0.0 ! ! B15 1.0841 -DE/DX = 0.0 ! ! A1 107.7317 -DE/DX = -0.0001 ! ! A2 110.4233 -DE/DX = -0.0002 ! ! A3 124.4895 -DE/DX = -0.0032 ! ! A4 121.759 -DE/DX = 0.0002 ! ! A5 121.9229 -DE/DX = -0.0004 ! ! A6 115.725 -DE/DX = -0.0002 ! ! A7 92.0394 -DE/DX = -0.0019 ! ! A8 77.9457 -DE/DX = 0.0 ! ! A9 77.9406 -DE/DX = -0.0009 ! ! A10 78.6997 -DE/DX = 0.0006 ! ! A11 124.4674 -DE/DX = -0.0027 ! ! A12 119.7399 -DE/DX = 0.0001 ! ! A13 109.8879 -DE/DX = 0.0001 ! ! A14 110.4071 -DE/DX = -0.0001 ! ! D1 120.0221 -DE/DX = 0.0 ! ! D2 25.1149 -DE/DX = -0.0004 ! ! D3 -2.1791 -DE/DX = -0.0003 ! ! D4 177.4737 -DE/DX = 0.0003 ! ! D5 177.0304 -DE/DX = -0.0001 ! ! D6 64.3015 -DE/DX = 0.0002 ! ! D7 66.2813 -DE/DX = -0.0011 ! ! D8 -52.1978 -DE/DX = 0.004 ! ! D9 74.1036 -DE/DX = -0.0001 ! ! D10 66.2931 -DE/DX = -0.0008 ! ! D11 -110.6452 -DE/DX = 0.0 ! ! D12 -216.1687 -DE/DX = -0.0002 ! ! D13 25.0945 -DE/DX = -0.0003 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.26711 NET REACTION COORDINATE UP TO THIS POINT = 8.27610 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086595( 1) 3 3 H 1 1.085774( 2) 2 108.019( 16) 4 4 C 1 1.508916( 3) 3 110.391( 17) 2 119.997( 30) 0 5 5 C 4 1.315654( 4) 1 124.451( 18) 3 24.597( 31) 0 6 6 H 5 1.077010( 5) 4 121.787( 19) 1 -1.777( 32) 0 7 7 H 5 1.075600( 6) 4 121.674( 20) 1 177.292( 33) 0 8 8 H 4 1.077906( 7) 1 115.617( 21) 5 177.084( 34) 0 9 9 H 5 3.998859( 8) 4 91.585( 22) 1 64.415( 35) 0 10 10 C 5 3.438222( 9) 4 77.686( 23) 1 66.321( 36) 0 11 11 C 10 1.316332( 10) 5 77.649( 24) 4 -52.115( 37) 0 12 12 H 10 1.071594( 11) 5 78.934( 25) 4 73.966( 38) 0 13 13 C 11 1.506851( 12) 10 124.617( 26) 5 66.313( 39) 0 14 14 H 11 1.077088( 13) 10 119.618( 27) 5 -110.592( 40) 0 15 15 H 13 1.085513( 14) 11 109.907( 28) 10 -216.612( 41) 0 16 16 H 13 1.082633( 15) 11 110.440( 29) 10 24.685( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086595 3 1 0 1.032522 0.000000 -0.335863 4 6 0 -0.718695 1.224907 -0.509811 5 6 0 -0.368018 1.900983 -1.582607 6 1 0 0.495845 1.630764 -2.166278 7 1 0 -0.938423 2.743918 -1.930477 8 1 0 -1.600875 1.510210 0.039954 9 1 0 -1.160837 -1.224811 -3.947289 10 6 0 -1.359276 -1.113173 -2.906858 11 6 0 -0.495689 -1.481384 -1.984162 12 1 0 -2.305249 -0.680640 -2.649247 13 6 0 -0.698253 -1.302038 -0.501798 14 1 0 0.451717 -1.900615 -2.278758 15 1 0 -0.284058 -2.150884 0.033218 16 1 0 -1.754036 -1.248774 -0.268178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086595 0.000000 3 H 1.085774 1.757694 0.000000 4 C 1.508916 2.136687 2.144159 0.000000 5 C 2.500764 3.297546 2.670135 1.315654 0.000000 6 H 2.756450 3.672389 2.509549 2.093731 1.077010 7 H 3.483744 4.184788 3.735841 2.091404 1.075600 8 H 2.201166 2.437005 3.058881 1.077906 2.074933 9 H 4.292878 5.309209 4.399249 4.244157 3.998859 10 C 3.396559 4.362849 3.683731 3.409223 3.438222 11 C 2.525294 3.445252 2.691992 3.089896 3.408512 12 H 3.577143 4.442292 4.117734 3.274973 3.399318 13 C 1.560340 2.169298 2.172192 2.527041 3.396550 14 H 3.001521 3.891271 2.779301 3.777291 3.950790 15 H 2.169815 2.411762 2.548707 3.446702 4.362977 16 H 2.169792 2.543912 3.054328 2.692474 3.683713 6 7 8 9 10 6 H 0.000000 7 H 1.830803 0.000000 8 H 3.046019 2.417329 0.000000 9 H 3.751121 4.457332 4.855109 0.000000 10 C 3.393984 4.000948 3.952747 1.065053 0.000000 11 C 3.271357 4.248774 3.777316 2.088569 1.316332 12 H 3.663602 3.756653 3.539459 1.814033 1.071594 13 C 3.577387 4.297508 3.002826 3.477263 2.501387 14 H 3.533446 4.860605 4.606874 2.416824 2.072263 15 H 4.443748 5.314451 3.890715 4.179808 3.298028 16 H 4.117826 4.401142 2.780359 3.726704 2.671490 11 12 13 14 15 11 C 0.000000 12 H 2.087591 0.000000 13 C 1.506851 2.753200 0.000000 14 H 1.077088 3.037509 2.199616 0.000000 15 H 2.136081 3.666395 1.085513 2.439105 0.000000 16 H 2.140595 2.509203 1.082633 3.054943 1.750850 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.0189 H2-C1-C4=109.7469 H3-C1-C4=110.3911 C1-C4-C5=124.4506 C4-C5-H6=121.787 C4-C5-H7=121.6738 H6-C5-H7=116.533 C1-C4-H8=115.6171 C5-C4-H8=119.8687 C4-C5-H9= 91.585 H6-C5-H9= 69.0494 H7-C5-H9=108.433 C4-C5-C10= 77.6856 H6-C5-C10= 78.6131 H7-C5-C10=114.1778 H9-C5-C10= 14.0277 C5-C10-C11= 77.6491 C5-C10-H12= 78.9343 C11-C10-H12=121.5702 C10-C11-C13=124.6167 C10-C11-H14=119.6185 C13-C11-H14=115.6985 C11-C13-H15=109.9071 C11-C13-H16=110.4404 H15-C13-H16=107.7112 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739827 1.153202 0.246138 2 1 0 1.204193 2.091598 -0.044493 3 1 0 0.752964 1.093539 1.330193 4 6 0 1.504610 -0.001212 -0.353246 5 6 0 1.701909 -1.155090 0.247238 6 1 0 1.342717 -1.344234 1.244813 7 1 0 2.217964 -1.963876 -0.239042 8 1 0 1.859975 0.147743 -1.359929 9 1 0 -2.214847 -1.961018 0.227847 10 6 0 -1.700822 -1.157239 -0.245499 11 6 0 -1.503632 -0.001227 0.352400 12 1 0 -1.348770 -1.341387 -1.240718 13 6 0 -0.741024 1.152679 -0.245536 14 1 0 -1.859417 0.145286 1.358417 15 1 0 -1.206071 2.090903 0.040483 16 1 0 -0.753913 1.094774 -1.326542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9042387 2.8404382 2.0363545 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0324556550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689394858 A.U. after 10 cycles Convg = 0.4626D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733041 0.000396545 -0.000212830 2 1 0.000658836 -0.000058087 -0.001064605 3 1 -0.001051133 0.000072473 0.000690367 4 6 0.000181977 -0.000346006 0.001024375 5 6 0.000527850 0.002103056 -0.000576378 6 1 -0.001890207 0.001220116 0.001595017 7 1 0.001317645 -0.000784959 0.000342675 8 1 0.000795093 -0.000060523 -0.000603772 9 1 0.001851379 -0.001014334 -0.006223449 10 6 -0.000725105 -0.002262893 0.006158158 11 6 0.000391149 -0.000617944 -0.001709633 12 1 -0.001534012 0.000590822 0.000355459 13 6 0.000091996 0.000355536 0.000003608 14 1 -0.000155830 0.000057797 0.000226817 15 1 -0.000056187 0.000223391 -0.000131541 16 1 -0.001136490 0.000125009 0.000125732 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223449 RMS 0.001553625 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001065( 1) 3 H 1 -0.001213( 2) 2 -0.001353( 16) 4 C 1 -0.000370( 3) 3 -0.000497( 17) 2 0.000113( 30) 0 5 C 4 -0.000489( 4) 1 -0.002100( 18) 3 -0.000420( 31) 0 6 H 5 -0.002687( 5) 4 0.000569( 19) 1 -0.000962( 32) 0 7 H 5 -0.001425( 6) 4 0.000995( 20) 1 0.000774( 33) 0 8 H 4 -0.000975( 7) 1 0.000446( 21) 5 0.000089( 34) 0 9 H 5 0.004106( 8) 4 0.037294( 22) 1 -0.010609( 35) 0 10 C 5 0.000304( 9) 4 -0.037942( 23) 1 0.010681( 36) 0 11 C 10 -0.001649( 10) 5 -0.000947( 24) 4 0.002892( 37) 0 12 H 10 0.001678( 11) 5 0.000226( 25) 4 0.000021( 38) 0 13 C 11 0.000230( 12) 10 -0.003843( 26) 5 -0.000374( 39) 0 14 H 11 -0.000222( 13) 10 0.000351( 27) 5 -0.000021( 40) 0 15 H 13 -0.000261( 14) 11 -0.000014( 28) 10 0.000091( 41) 0 16 H 13 0.001142( 15) 11 -0.000234( 29) 10 -0.000157( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.037941775 RMS 0.008630441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 84 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37103 B2 0.00350 0.36817 B3 0.01343 0.00750 0.47745 B4 0.00788 -0.00753 0.08768 0.77586 B5 -0.00086 -0.00056 -0.00365 0.00241 0.39946 B6 0.00163 0.00034 -0.00198 0.00883 0.00624 B7 0.00115 -0.00033 0.00497 0.00451 0.00129 B8 -0.00205 -0.00249 0.00397 0.00436 -0.00001 B9 0.00974 0.01447 -0.05344 -0.06046 -0.01257 B10 0.00151 -0.00200 -0.01267 0.02162 -0.00032 B11 0.00337 0.00094 -0.00026 0.00071 -0.00096 B12 -0.00694 0.00661 0.01803 -0.01423 0.00281 B13 0.00142 0.00004 -0.00149 0.00200 0.00039 B14 0.01485 0.00550 -0.01015 -0.00621 0.00367 B15 -0.00058 -0.00078 0.00190 -0.00674 0.00067 A1 0.00582 0.02137 -0.03581 -0.02545 -0.00184 A2 -0.00732 0.01030 -0.00559 0.00471 0.00117 A3 0.02718 -0.02683 0.11315 0.23106 -0.02060 A4 0.00390 0.00067 0.00126 0.01479 0.00001 A5 0.00596 0.00074 0.02334 0.01242 -0.02181 A6 0.00023 0.00413 0.04273 -0.04260 -0.00685 A7 -0.00434 -0.00020 -0.00710 0.01293 0.00337 A8 0.04110 0.00784 -0.11921 -0.01001 -0.00392 A9 0.02250 0.02240 -0.27487 -0.23105 -0.02152 A10 0.00108 0.00608 0.00173 0.00351 0.00599 A11 0.01038 -0.01787 -0.09751 0.02392 -0.01068 A12 0.00078 -0.00148 -0.00269 -0.00164 0.00138 A13 -0.00050 -0.00142 0.03113 0.01475 0.00124 A14 -0.00333 -0.00093 -0.00935 0.00803 -0.00174 D1 0.00048 0.00021 0.03282 -0.03494 -0.00120 D2 -0.01157 0.01174 0.01181 -0.06266 -0.00302 D3 -0.00263 -0.00157 -0.02941 -0.00132 0.00832 D4 0.00023 0.00041 0.01279 -0.00015 -0.00306 D5 0.00174 -0.00120 -0.00576 0.01082 0.00065 D6 -0.02273 -0.00469 -0.03021 -0.01982 0.01257 D7 0.03256 0.03774 0.05218 -0.07593 -0.02536 D8 -0.01118 0.03809 0.06597 -0.21246 0.01671 D9 -0.00141 -0.00018 0.00707 0.00881 -0.00128 D10 0.00850 0.02278 -0.10486 -0.24636 -0.00586 D11 -0.00105 0.00043 0.00118 -0.00160 0.00273 D12 0.00325 0.00330 0.05707 0.03817 0.00322 D13 -0.00066 0.00149 0.00125 -0.04910 -0.00319 B6 B7 B8 B9 B10 B6 0.39555 B7 0.00197 0.38840 B8 0.00357 -0.00165 0.17265 B9 -0.01094 0.00073 -0.11941 0.39592 B10 0.00823 0.00244 0.00164 -0.03068 0.74542 B11 -0.00056 -0.00014 0.00398 -0.00936 0.00629 B12 0.00268 0.00309 0.00515 -0.07961 0.07096 B13 0.00024 -0.00099 -0.00288 0.00224 0.00769 B14 0.00037 0.00062 0.00012 0.00023 0.00262 B15 -0.00043 0.00012 0.00248 0.00643 -0.00234 A1 -0.00055 0.00173 -0.00487 -0.01101 -0.00184 A2 -0.00441 0.00535 0.00131 -0.00248 0.00757 A3 0.00479 -0.02589 -0.00158 -0.03245 0.08212 A4 -0.02426 0.00333 -0.00666 0.00274 -0.01550 A5 -0.00219 -0.00291 -0.00641 0.00625 -0.01743 A6 -0.00113 0.00042 -0.00069 0.00036 -0.00386 A7 0.01960 0.00818 1.28467 -0.79704 0.00845 A8 -0.02268 -0.00763 -1.25149 1.67394 -0.10853 A9 -0.00690 -0.00371 0.00014 0.97744 0.02585 A10 -0.00048 0.00039 0.00294 0.02862 -0.01221 A11 -0.00220 -0.00168 -0.00813 0.01747 0.27576 A12 0.00036 0.00085 -0.00207 0.00896 0.03859 A13 0.00127 0.00080 0.00219 -0.03687 -0.01062 A14 -0.00019 -0.00118 -0.00348 -0.01671 0.02178 D1 0.00129 0.00033 0.00157 -0.03486 0.02842 D2 0.00288 0.00056 -0.00424 0.02407 -0.02547 D3 0.01122 -0.00081 0.00963 -0.02544 -0.00472 D4 -0.00738 0.00036 -0.00326 0.01776 0.00589 D5 -0.00187 0.00504 -0.00007 -0.00019 0.00465 D6 0.02251 0.01069 -0.16410 0.09000 0.13706 D7 -0.02331 -0.00811 0.17096 0.42598 -0.32600 D8 0.01179 0.01042 0.02533 0.12270 -0.20223 D9 0.00067 -0.00064 -0.00106 0.00109 0.04083 D10 0.00182 0.00434 0.02038 0.52264 -0.08729 D11 0.00149 0.00100 0.01021 -0.01374 -0.00009 D12 0.00196 0.00069 0.00438 -0.03682 -0.04406 D13 -0.00050 0.00088 -0.00053 0.04227 -0.01845 B11 B12 B13 B14 B15 B11 0.39185 B12 -0.00196 0.48411 B13 -0.00169 0.00844 0.38686 B14 -0.00275 -0.00009 0.00022 0.38179 B15 -0.00113 0.00807 -0.00055 0.00179 0.37109 A1 -0.00192 0.04687 -0.00015 -0.00327 -0.00004 A2 0.00088 0.01031 -0.00073 -0.00514 0.00051 A3 0.00352 -0.13454 0.00561 0.00197 -0.01247 A4 -0.00371 -0.00281 -0.00227 -0.00483 -0.00408 A5 -0.00568 -0.00979 -0.00144 -0.00551 -0.00101 A6 -0.00092 -0.00495 -0.00063 -0.00193 0.00146 A7 0.02631 0.05305 0.02370 0.02017 0.00166 A8 -0.02334 -0.38941 -0.01550 -0.00031 0.02156 A9 -0.01020 -0.20307 -0.01004 0.04198 0.01329 A10 -0.00519 0.01708 -0.00379 0.00208 0.00266 A11 -0.00930 0.02008 -0.02333 0.02873 -0.03026 A12 0.00387 -0.04317 0.00184 0.00223 -0.00398 A13 0.00127 0.05553 -0.00067 0.00106 -0.00989 A14 0.00215 0.04698 0.00457 -0.01363 -0.00067 D1 0.00035 0.04620 0.00104 0.00554 0.00128 D2 -0.00202 0.03976 0.00029 0.00189 0.00192 D3 0.00457 0.00967 -0.00165 0.00535 0.00104 D4 -0.00015 -0.00101 -0.00027 -0.00053 -0.00248 D5 0.00031 -0.00562 -0.00098 -0.00046 -0.00118 D6 -0.06693 0.04236 -0.00008 0.03789 -0.00020 D7 0.06692 -0.17592 0.00496 -0.03904 0.02224 D8 -0.02114 0.09468 -0.00813 -0.00399 0.03014 D9 -0.00429 -0.01812 0.00456 -0.00071 -0.00092 D10 -0.00225 -0.02839 0.00396 0.01774 0.03386 D11 0.00314 0.00039 -0.00555 0.00242 0.00167 D12 0.00229 -0.01042 0.00294 0.00453 0.01468 D13 -0.00237 0.00777 -0.00189 -0.01398 -0.00365 A1 A2 A3 A4 A5 A1 0.26251 A2 0.09634 0.30527 A3 -0.10257 0.08406 1.23724 A4 -0.00060 0.00285 -0.02695 0.26907 A5 -0.00022 -0.00100 0.01521 0.09504 0.26158 A6 0.00422 0.02735 0.13883 -0.02017 0.00727 A7 -0.04804 0.04696 0.02018 -0.00927 -0.00731 A8 -0.10443 -0.02806 0.57863 0.01310 0.00611 A9 -0.12919 -0.03049 0.19617 -0.00513 -0.00044 A10 -0.00647 -0.00324 0.03189 -0.00614 0.00153 A11 -0.05459 0.08151 0.51492 -0.00615 -0.00644 A12 -0.00120 0.00194 0.00970 -0.00072 0.00046 A13 0.00652 -0.01443 -0.03509 -0.00108 -0.00107 A14 -0.00776 0.01623 0.08815 0.00037 -0.00198 D1 -0.01720 -0.07970 -0.13268 -0.00450 0.00493 D2 0.05664 -0.05952 -0.28146 -0.00285 0.00003 D3 -0.00618 -0.00866 -0.01707 -0.00729 -0.03486 D4 -0.00073 -0.00200 -0.01412 0.04505 0.01182 D5 0.00137 -0.00480 -0.00543 -0.00410 0.00511 D6 0.02469 -0.03627 -0.01082 -0.00296 -0.01754 D7 -0.04499 -0.05426 -0.21608 -0.02170 0.02883 D8 0.07667 -0.16873 -0.91353 0.00053 0.00727 D9 0.00142 0.00789 0.01103 -0.00180 -0.00358 D10 -0.02675 -0.10434 -0.46158 -0.00772 0.00825 D11 0.00183 -0.00740 -0.01460 0.00091 0.00127 D12 0.00084 -0.00881 0.01051 -0.00299 -0.00230 D13 0.01456 -0.01218 -0.17280 0.00234 0.00309 A6 A7 A8 A9 A10 A6 0.29898 A7 -0.00021 13.69018 A8 0.01202 -13.53993 17.81443 A9 0.00366 -0.41243 4.35924 4.85064 A10 -0.00042 -0.03416 0.06104 0.06889 0.19668 A11 -0.00371 -0.06725 0.42953 0.67731 0.02789 A12 0.00084 -0.01766 0.03998 0.02682 -0.00571 A13 -0.00092 0.04572 -0.19568 -0.22680 -0.00358 A14 -0.00004 -0.02625 -0.00505 -0.01134 -0.00017 D1 -0.00540 -0.01214 -0.29239 -0.11742 0.00124 D2 -0.00170 -0.05123 -0.15887 -0.03171 -0.00168 D3 -0.00636 0.00800 0.03290 -0.01746 -0.01105 D4 -0.00628 0.00541 -0.04683 0.03207 -0.00465 D5 -0.02558 0.00552 0.01131 0.00853 0.00178 D6 -0.01511 -1.45098 1.39202 0.06013 0.11456 D7 0.01717 1.49299 0.59826 1.97349 -0.09696 D8 0.00146 0.34817 -0.37208 0.10296 0.02034 D9 0.00135 -0.07182 0.14459 0.03021 -0.00057 D10 0.00224 -0.08486 2.08273 2.33355 -0.01032 D11 -0.00083 -0.01716 -0.01056 -0.02987 -0.02843 D12 -0.00121 0.03576 -0.13441 -0.31332 -0.00160 D13 0.00126 0.03581 0.00194 0.08556 0.00393 A11 A12 A13 A14 D1 A11 1.20230 A12 0.15676 0.29927 A13 -0.05263 0.00277 0.27888 A14 0.07062 -0.02043 0.07817 0.27932 D1 -0.01159 -0.00151 0.01034 -0.00848 0.23763 D2 -0.17407 -0.00349 0.01556 -0.02070 0.12313 D3 -0.02467 0.00022 0.00165 0.00041 0.00407 D4 0.00349 -0.00054 -0.00061 -0.00290 0.00675 D5 0.01650 0.00135 -0.00304 0.00439 0.00780 D6 0.26818 -0.00131 -0.00516 0.03643 0.00494 D7 -0.60230 0.00271 -0.03605 -0.13478 -0.08704 D8 -0.80762 -0.03625 0.06538 -0.14970 0.09115 D9 0.00968 0.01699 -0.00161 0.00349 -0.00731 D10 -0.18456 -0.01867 -0.06128 -0.10856 -0.02070 D11 0.01490 0.02662 -0.00038 -0.00089 0.00698 D12 -0.13776 0.00278 0.00486 -0.06677 -0.00263 D13 -0.11858 0.00584 0.05055 0.00753 0.00538 D2 D3 D4 D5 D6 D2 0.26035 D3 0.00078 0.13311 D4 -0.00011 -0.02515 0.13525 D5 0.02760 -0.02260 -0.01632 0.10021 D6 0.04271 0.01282 -0.00424 0.00849 3.44821 D7 0.13937 -0.08020 -0.05485 -0.01828 -3.54015 D8 0.36908 0.02598 0.01289 -0.03260 0.52352 D9 -0.00774 0.00303 -0.00660 0.00009 0.35251 D10 0.13472 0.00330 0.01948 -0.01566 0.10337 D11 0.01033 -0.00018 0.00154 -0.00275 0.02100 D12 -0.00100 0.00252 -0.00108 -0.00213 -0.04259 D13 0.03849 -0.00030 0.00006 -0.00560 -0.01531 D7 D8 D9 D10 D11 D7 5.47401 D8 0.38727 1.82541 D9 -0.32625 -0.14552 0.27497 D10 1.39935 1.00810 0.03098 1.98722 D11 -0.01717 0.02869 0.00275 -0.05443 0.10005 D12 0.02285 0.06953 -0.01261 -0.07727 -0.00891 D13 0.14817 0.26242 0.00706 0.26631 -0.01717 D12 D13 D12 0.21358 D13 -0.08581 0.21905 ANGLE THETA= 93.86814 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 66 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05337 -0.00102 0.00000 -0.00254 -0.00254 2.05082 B2 2.05182 -0.00124 0.00000 -0.00306 -0.00306 2.04876 B3 2.85144 -0.00025 0.00000 -0.00177 -0.00177 2.84967 B4 2.48622 0.00020 0.00000 0.00035 0.00035 2.48657 B5 2.03525 -0.00264 0.00000 -0.00600 -0.00600 2.02925 B6 2.03259 -0.00146 0.00000 -0.00352 -0.00352 2.02907 B7 2.03695 -0.00093 0.00000 -0.00226 -0.00226 2.03468 B8 7.55675 0.00429 0.00000 0.00594 0.00594 7.56268 B9 6.49730 0.00080 0.00000 -0.00074 -0.00074 6.49655 B10 2.48751 -0.00101 0.00000 -0.00108 -0.00108 2.48642 B11 2.02502 0.00150 0.00000 0.00392 0.00392 2.02894 B12 2.84754 0.00001 0.00000 0.00176 0.00176 2.84930 B13 2.03540 -0.00026 0.00000 -0.00081 -0.00081 2.03460 B14 2.05132 -0.00022 0.00000 -0.00022 -0.00022 2.05111 B15 2.04588 0.00109 0.00000 0.00277 0.00277 2.04865 A1 1.88529 -0.00071 0.00000 -0.00403 -0.00403 1.88126 A2 1.92669 -0.00002 0.00000 -0.00001 -0.00001 1.92668 A3 2.17207 0.00009 0.00000 0.00095 0.00095 2.17302 A4 2.12558 0.00017 0.00000 -0.00023 -0.00023 2.12536 A5 2.12361 0.00046 0.00000 0.00343 0.00343 2.12704 A6 2.01790 0.00027 0.00000 0.00128 0.00128 2.01918 A7 1.59846 0.00438 0.00000 0.00177 0.00177 1.60023 A8 1.35587 -0.00218 0.00000 -0.00018 -0.00018 1.35568 A9 1.35523 0.00024 0.00000 0.00047 0.00047 1.35570 A10 1.37766 0.00023 0.00000 -0.00034 -0.00034 1.37732 A11 2.17497 -0.00099 0.00000 -0.00148 -0.00148 2.17349 A12 2.08774 0.00046 0.00000 0.00192 0.00192 2.08966 A13 1.91824 -0.00009 0.00000 -0.00073 -0.00073 1.91751 A14 1.92755 -0.00010 0.00000 -0.00017 -0.00017 1.92738 D1 2.09435 -0.00001 0.00000 -0.00042 -0.00042 2.09393 D2 0.42930 -0.00010 0.00000 0.00224 0.00224 0.43154 D3 -0.03101 -0.00047 0.00000 -0.00379 -0.00379 -0.03480 D4 3.09433 0.00047 0.00000 0.00208 0.00208 3.09641 D5 3.09070 0.00013 0.00000 0.00010 0.00010 3.09081 D6 1.12426 -0.00114 0.00000 -0.00184 -0.00184 1.12242 D7 1.15752 0.00093 0.00000 -0.00033 -0.00033 1.15719 D8 -0.90958 -0.00032 0.00000 -0.00037 -0.00037 -0.90995 D9 1.29095 0.00039 0.00000 0.00276 0.00276 1.29370 D10 1.15738 0.00010 0.00000 0.00017 0.00017 1.15755 D11 -1.93020 0.00004 0.00000 -0.00055 -0.00055 -1.93075 D12 -3.78059 -0.00012 0.00000 0.00051 0.00051 -3.78008 D13 0.43084 -0.00019 0.00000 0.00011 0.00011 0.43095 Item Value Threshold Pt 84 Converged? Maximum Force 0.004382 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.006004 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in energy=-8.256352D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085249( 1) 3 3 H 1 1.084156( 2) 2 107.788( 16) 4 4 C 1 1.507980( 3) 3 110.391( 17) 2 119.973( 30) 0 5 5 C 4 1.315838( 4) 1 124.505( 18) 3 24.725( 31) 0 6 6 H 5 1.073832( 5) 4 121.774( 19) 1 -1.994( 32) 0 7 7 H 5 1.073739( 6) 4 121.870( 20) 1 177.411( 33) 0 8 8 H 4 1.076708( 7) 1 115.690( 21) 5 177.090( 34) 0 9 9 H 5 4.002000( 8) 4 91.687( 22) 1 64.310( 35) 0 10 10 C 5 3.437828( 9) 4 77.675( 23) 1 66.302( 36) 0 11 11 C 10 1.315759( 10) 5 77.676( 24) 4 -52.136( 37) 0 12 12 H 10 1.073669( 11) 5 78.915( 25) 4 74.124( 38) 0 13 13 C 11 1.507783( 12) 10 124.532( 26) 5 66.323( 39) 0 14 14 H 11 1.076662( 13) 10 119.729( 27) 5 -110.624( 40) 0 15 15 H 13 1.085399( 14) 11 109.865( 28) 10 -216.583( 41) 0 16 16 H 13 1.084100( 15) 11 110.430( 29) 10 24.692( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085249 3 1 0 1.032325 0.000000 -0.331209 4 6 0 -0.716027 1.224445 -0.511901 5 6 0 -0.363278 1.900374 -1.584336 6 1 0 0.500904 1.632471 -2.162725 7 1 0 -0.928398 2.743608 -1.934353 8 1 0 -1.598312 1.511704 0.034318 9 1 0 -1.145043 -1.226392 -3.956715 10 6 0 -1.352412 -1.113817 -2.909074 11 6 0 -0.490608 -1.482192 -1.985595 12 1 0 -2.300608 -0.678740 -2.655304 13 6 0 -0.697413 -1.302057 -0.502965 14 1 0 0.457036 -1.902175 -2.276774 15 1 0 -0.284150 -2.150693 0.032873 16 1 0 -1.755314 -1.248650 -0.272168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085249 0.000000 3 H 1.084156 1.752726 0.000000 4 C 1.507980 2.136082 2.142114 0.000000 5 C 2.500703 3.296980 2.670105 1.315838 0.000000 6 H 2.755585 3.669496 2.510343 2.091082 1.073832 7 H 3.482963 4.184173 3.733884 2.091967 1.073739 8 H 2.200234 2.438095 3.055996 1.076708 2.072780 9 H 4.297762 5.313809 4.403325 4.249400 4.002000 10 C 3.395927 4.361677 3.684148 3.408650 3.437828 11 C 2.525901 3.444949 2.693179 3.090060 3.408662 12 H 3.578285 4.443559 4.119533 3.275238 3.398830 13 C 1.560356 2.168908 2.171831 2.526587 3.396554 14 H 3.001808 3.889775 2.781088 3.777116 3.951173 15 H 2.169632 2.411165 2.547772 3.445991 4.362656 16 H 2.171251 2.546141 3.055085 2.693285 3.684549 6 7 8 9 10 6 H 0.000000 7 H 1.824742 0.000000 8 H 3.041100 2.417031 0.000000 9 H 3.755083 4.460694 4.861170 0.000000 10 C 3.396162 4.001200 3.951884 1.073884 0.000000 11 C 3.273469 4.248727 3.777628 2.092614 1.315759 12 H 3.665078 3.757020 3.539115 1.824534 1.073669 13 C 3.578020 4.297631 3.002923 3.483459 2.500764 14 H 3.536758 4.860040 4.606536 2.417756 2.072538 15 H 4.444017 5.314058 3.891038 4.184767 3.297172 16 H 4.118930 4.402814 2.781751 3.734811 2.670914 11 12 13 14 15 11 C 0.000000 12 H 2.090489 0.000000 13 C 1.507783 2.755235 0.000000 14 H 1.076662 3.040506 2.199839 0.000000 15 H 2.136288 3.668656 1.085399 2.438357 0.000000 16 H 2.142394 2.510274 1.084100 3.056146 1.752443 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7882 H2-C1-C4=109.8441 H3-C1-C4=110.3907 C1-C4-C5=124.5051 C4-C5-H6=121.7741 C4-C5-H7=121.8703 H6-C5-H7=116.3531 C1-C4-H8=115.6902 C5-C4-H8=119.7414 C4-C5-H9= 91.6865 H6-C5-H9= 69.0834 H7-C5-H9=108.5133 C4-C5-C10= 77.675 H6-C5-C10= 78.7702 H7-C5-C10=114.2996 H9-C5-C10= 14.1505 C5-C10-C11= 77.6761 C5-C10-H12= 78.9146 C11-C10-H12=121.7358 C10-C11-C13=124.532 C10-C11-H14=119.7288 C13-C11-H14=115.6746 C11-C13-H15=109.8653 C11-C13-H16=110.4305 H15-C13-H16=107.756 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740167 1.152904 -0.245917 2 1 0 -1.204255 2.090868 0.041506 3 1 0 -0.754505 1.094299 -1.328393 4 6 0 -1.504346 -0.000979 0.352902 5 6 0 -1.701447 -1.155657 -0.246515 6 1 0 -1.345914 -1.343860 -1.242151 7 1 0 -2.217906 -1.964007 0.235932 8 1 0 -1.860639 0.146678 1.358165 9 1 0 2.217864 -1.964897 -0.234956 10 6 0 1.700859 -1.156061 0.246414 11 6 0 1.504048 -0.001326 -0.352814 12 1 0 1.347845 -1.342524 1.243098 13 6 0 0.740730 1.153045 0.245668 14 1 0 1.859690 0.145859 -1.358326 15 1 0 1.205483 2.090952 -0.041431 16 1 0 0.754273 1.095081 1.328133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9043044 2.8402802 2.0362266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0233569510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689481323 A.U. after 12 cycles Convg = 0.8601D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323048 0.000130696 -0.000515570 2 1 0.000197102 -0.000005569 -0.000074044 3 1 -0.000010466 -0.000064224 -0.000055383 4 6 0.000178389 0.000344454 0.000269904 5 6 0.000236619 0.001654164 0.001083775 6 1 -0.000008081 0.000336659 0.000249907 7 1 0.000173543 0.000152292 0.000219394 8 1 0.000039359 -0.000031351 -0.000022378 9 1 0.000012004 -0.000217046 0.000198512 10 6 -0.000389541 -0.002180706 -0.000738811 11 6 0.000038972 -0.000522381 -0.000197003 12 1 -0.000042093 -0.000185152 -0.000149536 13 6 -0.000545613 0.000340722 -0.000211100 14 1 0.000019432 0.000024421 0.000025429 15 1 -0.000144290 0.000160790 -0.000019870 16 1 -0.000078385 0.000062230 -0.000063224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180706 RMS 0.000486094 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000074( 1) 3 H 1 0.000007( 2) 2 -0.000404( 16) 4 C 1 -0.000026( 3) 3 -0.000148( 17) 2 0.000011( 30) 0 5 C 4 -0.000711( 4) 1 -0.002592( 18) 3 -0.000477( 31) 0 6 H 5 -0.000225( 5) 4 0.000204( 19) 1 -0.000585( 32) 0 7 H 5 -0.000043( 6) 4 -0.000075( 20) 1 0.000540( 33) 0 8 H 4 -0.000052( 7) 1 -0.000032( 21) 5 -0.000017( 34) 0 9 H 5 0.000050( 8) 4 -0.002054( 22) 1 -0.000771( 35) 0 10 C 5 0.002867( 9) 4 0.001109( 23) 1 0.000416( 36) 0 11 C 10 -0.000810( 10) 5 -0.001034( 24) 4 0.003382( 37) 0 12 H 10 -0.000073( 11) 5 0.000451( 25) 4 0.000121( 38) 0 13 C 11 -0.000117( 12) 10 -0.003095( 26) 5 -0.000619( 39) 0 14 H 11 0.000001( 13) 10 0.000055( 27) 5 0.000053( 40) 0 15 H 13 -0.000190( 14) 11 0.000184( 28) 10 -0.000102( 41) 0 16 H 13 0.000066( 15) 11 -0.000147( 29) 10 -0.000129( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003382208 RMS 0.001050044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 84 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37096 B2 0.00339 0.36801 B3 0.01448 0.00879 0.47798 B4 0.00813 -0.00722 0.08748 0.77574 B5 -0.00172 -0.00168 -0.00116 0.00320 0.39552 B6 0.00101 -0.00045 -0.00061 0.00932 0.00368 B7 0.00087 -0.00070 0.00591 0.00480 -0.00009 B8 -0.00285 -0.00340 -0.00049 0.00363 0.00069 B9 0.01101 0.01599 -0.05050 -0.06020 -0.01102 B10 0.00088 -0.00280 -0.01188 0.02198 -0.00254 B11 0.00321 0.00077 -0.00216 0.00035 -0.00017 B12 -0.00739 0.00606 0.01759 -0.01419 0.00187 B13 0.00135 -0.00005 -0.00126 0.00207 0.00006 B14 0.01398 0.00442 -0.01022 -0.00596 0.00135 B15 -0.00048 -0.00064 0.00077 -0.00702 0.00166 A1 0.00502 0.02037 -0.03493 -0.02502 -0.00457 A2 -0.00656 0.01123 -0.00510 0.00459 0.00291 A3 0.02828 -0.02547 0.11280 0.23066 -0.01740 A4 0.00381 0.00057 0.00085 0.01473 0.00003 A5 0.00621 0.00108 0.02224 0.01211 -0.02041 A6 0.00041 0.00436 0.04225 -0.04276 -0.00604 A7 -0.01420 -0.01156 -0.05075 0.00641 0.00482 A8 0.05365 0.02253 -0.07545 -0.00428 0.00184 A9 0.01986 0.01914 -0.27540 -0.23037 -0.02835 A10 0.00079 0.00571 0.00192 0.00364 0.00507 A11 0.00776 -0.02112 -0.09714 0.02478 -0.01800 A12 0.00046 -0.00187 -0.00306 -0.00163 0.00076 A13 0.00003 -0.00077 0.03142 0.01466 0.00248 A14 -0.00371 -0.00139 -0.00931 0.00815 -0.00278 D1 0.00043 0.00015 0.03270 -0.03495 -0.00127 D2 -0.01222 0.01093 0.01165 -0.06250 -0.00467 D3 -0.00363 -0.00282 -0.02917 -0.00096 0.00544 D4 0.00118 0.00159 0.01270 -0.00046 -0.00043 D5 0.00156 -0.00142 -0.00591 0.01084 0.00026 D6 -0.02057 -0.00222 -0.01935 -0.01811 0.01142 D7 0.03249 0.03787 0.04120 -0.07829 -0.01847 D8 -0.01163 0.03752 0.06642 -0.21223 0.01519 D9 -0.00084 0.00053 0.00727 0.00868 0.00015 D10 0.00828 0.02252 -0.10516 -0.24636 -0.00626 D11 -0.00083 0.00069 0.00129 -0.00164 0.00323 D12 0.00356 0.00368 0.05691 0.03804 0.00415 D13 -0.00026 0.00198 0.00134 -0.04920 -0.00218 B6 B7 B8 B9 B10 B6 0.39391 B7 0.00107 0.38793 B8 0.00449 -0.00153 0.18017 B9 -0.01039 0.00140 -0.12715 0.40260 B10 0.00686 0.00165 0.00321 -0.03094 0.74435 B11 0.00011 0.00008 0.00651 -0.01228 0.00714 B12 0.00219 0.00273 0.00729 -0.08116 0.07073 B13 0.00002 -0.00110 -0.00285 0.00241 0.00750 B14 -0.00096 -0.00024 0.00346 -0.00170 0.00175 B15 0.00027 0.00045 0.00326 0.00510 -0.00163 A1 -0.00223 0.00075 -0.00278 -0.01150 -0.00314 A2 -0.00346 0.00601 -0.00203 -0.00020 0.00809 A3 0.00668 -0.02472 -0.00534 -0.03059 0.08344 A4 -0.02421 0.00332 -0.00591 0.00200 -0.01538 A5 -0.00126 -0.00243 -0.00624 0.00529 -0.01658 A6 -0.00061 0.00070 -0.00090 0.00010 -0.00341 A7 0.02552 0.00728 1.36574 -0.87699 0.02166 A8 -0.02444 -0.00405 -1.34275 1.75974 -0.11904 A9 -0.01078 -0.00625 0.01058 0.97113 0.02340 A10 -0.00103 0.00006 0.00386 0.02825 -0.01261 A11 -0.00647 -0.00438 0.00129 0.01244 0.27286 A12 0.00004 0.00061 -0.00050 0.00778 0.03846 A13 0.00195 0.00127 -0.00009 -0.03534 -0.01023 A14 -0.00079 -0.00156 -0.00211 -0.01746 0.02138 D1 0.00126 0.00030 0.00189 -0.03513 0.02843 D2 0.00195 -0.00006 -0.00164 0.02247 -0.02605 D3 0.00952 -0.00187 0.01316 -0.02725 -0.00589 D4 -0.00585 0.00133 -0.00672 0.01964 0.00692 D5 -0.00208 0.00489 0.00074 -0.00076 0.00454 D6 0.02058 0.01062 -0.18318 0.10928 0.13347 D7 -0.01806 -0.00592 0.18234 0.41097 -0.32019 D8 0.01086 0.00988 0.02657 0.12235 -0.20294 D9 0.00147 -0.00011 -0.00342 0.00258 0.04131 D10 0.00162 0.00418 0.02150 0.52178 -0.08736 D11 0.00177 0.00119 0.00929 -0.01313 0.00007 D12 0.00252 0.00102 0.00340 -0.03638 -0.04366 D13 0.00007 0.00126 -0.00211 0.04324 -0.01810 B11 B12 B13 B14 B15 B11 0.39263 B12 -0.00108 0.48440 B13 -0.00163 0.00836 0.38683 B14 -0.00127 0.00011 0.00002 0.38154 B15 -0.00099 0.00855 -0.00047 0.00274 0.37096 A1 -0.00082 0.04663 -0.00039 -0.00426 0.00085 A2 -0.00052 0.00994 -0.00057 -0.00528 -0.00031 A3 0.00177 -0.13460 0.00589 0.00264 -0.01367 A4 -0.00345 -0.00261 -0.00228 -0.00453 -0.00399 A5 -0.00581 -0.00935 -0.00132 -0.00453 -0.00131 A6 -0.00110 -0.00477 -0.00056 -0.00148 0.00125 A7 0.05441 0.07436 0.02350 0.05206 0.01152 A8 -0.05599 -0.41129 -0.01465 -0.03136 0.00877 A9 -0.00562 -0.20232 -0.01065 0.04147 0.01617 A10 -0.00475 0.01706 -0.00387 0.00182 0.00298 A11 -0.00502 0.02043 -0.02398 0.02750 -0.02740 A12 0.00450 -0.04294 0.00178 0.00242 -0.00363 A13 0.00030 0.05529 -0.00056 0.00101 -0.01046 A14 0.00277 0.04704 0.00447 -0.01378 -0.00026 D1 0.00047 0.04626 0.00103 0.00562 0.00134 D2 -0.00089 0.03996 0.00014 0.00180 0.00263 D3 0.00619 0.00976 -0.00191 0.00481 0.00214 D4 -0.00171 -0.00115 -0.00004 -0.00012 -0.00352 D5 0.00064 -0.00552 -0.00101 -0.00041 -0.00099 D6 -0.07344 0.03712 -0.00010 0.02985 -0.00234 D7 0.06995 -0.17103 0.00549 -0.03017 0.02209 D8 -0.02050 0.09456 -0.00826 -0.00451 0.03064 D9 -0.00531 -0.01833 0.00469 -0.00067 -0.00155 D10 -0.00181 -0.02822 0.00392 0.01790 0.03409 D11 0.00275 0.00030 -0.00551 0.00240 0.00144 D12 0.00182 -0.01041 0.00302 0.00477 0.01435 D13 -0.00306 0.00766 -0.00180 -0.01391 -0.00408 A1 A2 A3 A4 A5 A1 0.26096 A2 0.09690 0.30571 A3 -0.10102 0.08392 1.23597 A4 -0.00043 0.00255 -0.02728 0.26914 A5 0.00084 -0.00178 0.01391 0.09507 0.26111 A6 0.00477 0.02702 0.13820 -0.02018 0.00698 A7 -0.03000 0.01407 -0.01487 -0.00133 -0.00337 A8 -0.11934 0.00518 0.61153 0.00426 -0.00087 A9 -0.13200 -0.03114 0.19787 -0.00420 0.00249 A10 -0.00695 -0.00312 0.03232 -0.00606 0.00190 A11 -0.05797 0.08152 0.51749 -0.00532 -0.00340 A12 -0.00133 0.00164 0.00960 -0.00057 0.00076 A13 0.00694 -0.01416 -0.03524 -0.00128 -0.00162 A14 -0.00823 0.01621 0.08849 0.00049 -0.00155 D1 -0.01718 -0.07980 -0.13275 -0.00447 0.00497 D2 0.05598 -0.05970 -0.28108 -0.00261 0.00074 D3 -0.00754 -0.00859 -0.01598 -0.00698 -0.03367 D4 0.00047 -0.00198 -0.01501 0.04475 0.01073 D5 0.00126 -0.00493 -0.00542 -0.00403 0.00529 D6 0.01985 -0.02811 -0.00185 -0.00484 -0.01819 D7 -0.03758 -0.06229 -0.22692 -0.02050 0.02709 D8 0.07582 -0.16844 -0.91270 0.00063 0.00786 D9 0.00197 0.00810 0.01075 -0.00201 -0.00420 D10 -0.02680 -0.10458 -0.46169 -0.00761 0.00845 D11 0.00200 -0.00729 -0.01467 0.00083 0.00105 D12 0.00131 -0.00889 0.01010 -0.00307 -0.00267 D13 0.01497 -0.01207 -0.17304 0.00220 0.00266 A6 A7 A8 A9 A10 A6 0.29881 A7 -0.00114 14.55409 A8 0.01153 -14.50119 18.87021 A9 0.00499 -0.31193 4.26051 4.84990 A10 -0.00023 -0.02589 0.05360 0.06818 0.19654 A11 -0.00227 0.02164 0.34463 0.67437 0.02696 A12 0.00095 -0.00196 0.02373 0.02748 -0.00571 A13 -0.00116 0.02334 -0.17318 -0.22713 -0.00349 A14 0.00016 -0.01328 -0.01750 -0.01171 -0.00029 D1 -0.00539 -0.00882 -0.29594 -0.11717 0.00125 D2 -0.00138 -0.02614 -0.18362 -0.03180 -0.00184 D3 -0.00579 0.04112 0.00155 -0.01882 -0.01143 D4 -0.00680 -0.02734 -0.01542 0.03303 -0.00433 D5 -0.02551 0.01357 0.00311 0.00875 0.00176 D6 -0.01473 -1.65558 1.62119 0.03490 0.11241 D7 0.01566 1.62450 0.43946 2.00062 -0.09412 D8 0.00176 0.35905 -0.38132 0.10149 0.02008 D9 0.00107 -0.09473 0.16733 0.03016 -0.00043 D10 0.00232 -0.07361 2.07099 2.33412 -0.01031 D11 -0.00092 -0.02613 -0.00155 -0.02999 -0.02839 D12 -0.00140 0.02674 -0.12613 -0.31270 -0.00147 D13 0.00106 0.02060 0.01693 0.08563 0.00404 A11 A12 A13 A14 D1 A11 1.19726 A12 0.15714 0.29945 A13 -0.05250 0.00258 0.27904 A14 0.06995 -0.02037 0.07818 0.27923 D1 -0.01140 -0.00146 0.01028 -0.00845 0.23764 D2 -0.17469 -0.00332 0.01546 -0.02078 0.12319 D3 -0.02684 0.00033 0.00175 0.00012 0.00414 D4 0.00523 -0.00069 -0.00064 -0.00266 0.00667 D5 0.01656 0.00143 -0.00311 0.00441 0.00783 D6 0.24560 -0.00516 0.00040 0.03314 0.00414 D7 -0.57612 0.00620 -0.04162 -0.13101 -0.08640 D8 -0.80942 -0.03630 0.06559 -0.14995 0.09116 D9 0.01011 0.01681 -0.00149 0.00354 -0.00737 D10 -0.18420 -0.01853 -0.06144 -0.10850 -0.02067 D11 0.01496 0.02654 -0.00032 -0.00089 0.00696 D12 -0.13691 0.00277 0.00479 -0.06665 -0.00265 D13 -0.11818 0.00573 0.05061 0.00758 0.00534 D2 D3 D4 D5 D6 D2 0.26035 D3 0.00048 0.13219 D4 0.00010 -0.02440 0.13465 D5 0.02766 -0.02260 -0.01635 0.10024 D6 0.03642 0.00438 0.00406 0.00650 3.49650 D7 0.14605 -0.07019 -0.06439 -0.01637 -3.56993 D8 0.36874 0.02525 0.01353 -0.03266 0.52062 D9 -0.00777 0.00324 -0.00674 0.00003 0.35824 D10 0.13487 0.00342 0.01934 -0.01560 0.10062 D11 0.01029 -0.00013 0.00152 -0.00278 0.02323 D12 -0.00086 0.00287 -0.00138 -0.00212 -0.04026 D13 0.03849 -0.00011 -0.00007 -0.00563 -0.01149 D7 D8 D9 D10 D11 D7 5.48277 D8 0.39152 1.82494 D9 -0.33222 -0.14524 0.27503 D10 1.40177 1.00807 0.03084 1.98732 D11 -0.01941 0.02878 0.00279 -0.05450 0.10008 D12 0.01989 0.06979 -0.01272 -0.07728 -0.00894 D13 0.14410 0.26263 0.00708 0.26622 -0.01715 D12 D13 D12 0.21345 D13 -0.08590 0.21904 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 138.81815 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 67 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05082 0.00000 0.00007 -0.00007 0.00001 2.05083 B2 2.04876 0.00000 0.00009 -0.00007 0.00002 2.04878 B3 2.84967 0.00006 0.00005 0.00005 0.00010 2.84977 B4 2.48657 -0.00002 -0.00001 -0.00007 -0.00008 2.48649 B5 2.02925 -0.00009 0.00018 -0.00040 -0.00023 2.02902 B6 2.02907 -0.00008 0.00010 -0.00026 -0.00016 2.02892 B7 2.03468 -0.00003 0.00007 -0.00016 -0.00009 2.03459 B8 7.56268 -0.00021 -0.00013 0.00002 -0.00011 7.56258 B9 6.49655 0.00009 0.00006 -0.00009 -0.00003 6.49653 B10 2.48642 0.00005 0.00003 0.00005 0.00008 2.48651 B11 2.02894 -0.00006 -0.00012 -0.00001 -0.00013 2.02882 B12 2.84930 0.00000 -0.00005 0.00009 0.00004 2.84933 B13 2.03460 -0.00002 0.00002 -0.00007 -0.00005 2.03455 B14 2.05111 -0.00014 0.00001 -0.00031 -0.00031 2.05080 B15 2.04865 -0.00001 -0.00008 0.00007 -0.00001 2.04864 A1 1.88126 -0.00006 0.00012 -0.00058 -0.00046 1.88080 A2 1.92668 0.00007 0.00000 0.00058 0.00058 1.92726 A3 2.17302 -0.00002 -0.00003 0.00000 -0.00003 2.17299 A4 2.12536 0.00000 0.00001 -0.00016 -0.00015 2.12521 A5 2.12704 0.00001 -0.00010 0.00009 -0.00001 2.12703 A6 2.01918 0.00001 -0.00004 0.00005 0.00001 2.01918 A7 1.60023 -0.00030 -0.00006 -0.00002 -0.00008 1.60015 A8 1.35568 0.00015 0.00000 0.00005 0.00005 1.35573 A9 1.35570 -0.00007 -0.00002 -0.00012 -0.00014 1.35557 A10 1.37732 -0.00004 0.00001 -0.00026 -0.00025 1.37707 A11 2.17349 -0.00003 0.00004 -0.00023 -0.00018 2.17331 A12 2.08966 -0.00003 -0.00006 -0.00004 -0.00009 2.08957 A13 1.91751 0.00004 0.00002 0.00023 0.00025 1.91776 A14 1.92738 -0.00001 0.00001 -0.00020 -0.00019 1.92718 D1 2.09393 0.00002 0.00001 0.00039 0.00040 2.09433 D2 0.43154 -0.00004 -0.00008 -0.00030 -0.00038 0.43116 D3 -0.03480 -0.00010 0.00011 -0.00061 -0.00050 -0.03529 D4 3.09641 0.00010 -0.00006 0.00093 0.00086 3.09727 D5 3.09081 -0.00002 0.00000 0.00005 0.00005 3.09086 D6 1.12242 0.00007 0.00005 0.00031 0.00037 1.12279 D7 1.15719 -0.00002 0.00001 0.00023 0.00024 1.15743 D8 -0.90995 0.00001 0.00001 -0.00023 -0.00022 -0.91017 D9 1.29370 0.00003 -0.00008 0.00007 -0.00001 1.29369 D10 1.15755 0.00000 0.00000 0.00009 0.00008 1.15763 D11 -1.93075 0.00001 0.00002 0.00019 0.00021 -1.93055 D12 -3.78008 0.00002 -0.00002 0.00013 0.00011 -3.77998 D13 0.43095 0.00002 -0.00001 0.00030 0.00029 0.43124 Item Value Threshold Pt 84 Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in energy=-4.252170D-07 Optimization completed. -- Optimized point # 84 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0853 -DE/DX = -0.0001 ! ! B2 1.0842 -DE/DX = 0.0 ! ! B3 1.508 -DE/DX = 0.0 ! ! B4 1.3158 -DE/DX = -0.0007 ! ! B5 1.0737 -DE/DX = -0.0002 ! ! B6 1.0737 -DE/DX = 0.0 ! ! B7 1.0767 -DE/DX = -0.0001 ! ! B8 4.0019 -DE/DX = 0.0 ! ! B9 3.4378 -DE/DX = 0.0029 ! ! B10 1.3158 -DE/DX = -0.0008 ! ! B11 1.0736 -DE/DX = -0.0001 ! ! B12 1.5078 -DE/DX = -0.0001 ! ! B13 1.0766 -DE/DX = 0.0 ! ! B14 1.0852 -DE/DX = -0.0002 ! ! B15 1.0841 -DE/DX = 0.0001 ! ! A1 107.7619 -DE/DX = -0.0004 ! ! A2 110.4237 -DE/DX = -0.0001 ! ! A3 124.5034 -DE/DX = -0.0026 ! ! A4 121.7656 -DE/DX = 0.0002 ! ! A5 121.8697 -DE/DX = -0.0001 ! ! A6 115.6907 -DE/DX = 0.0 ! ! A7 91.6818 -DE/DX = -0.0021 ! ! A8 77.6777 -DE/DX = 0.0011 ! ! A9 77.6682 -DE/DX = -0.001 ! ! A10 78.9005 -DE/DX = 0.0005 ! ! A11 124.5215 -DE/DX = -0.0031 ! ! A12 119.7234 -DE/DX = 0.0001 ! ! A13 109.8795 -DE/DX = 0.0002 ! ! A14 110.4194 -DE/DX = -0.0001 ! ! D1 119.9964 -DE/DX = 0.0 ! ! D2 24.7036 -DE/DX = -0.0005 ! ! D3 -2.0221 -DE/DX = -0.0006 ! ! D4 177.4607 -DE/DX = 0.0005 ! ! D5 177.0931 -DE/DX = 0.0 ! ! D6 64.3311 -DE/DX = -0.0008 ! ! D7 66.3157 -DE/DX = 0.0004 ! ! D8 -52.149 -DE/DX = 0.0034 ! ! D9 74.1229 -DE/DX = 0.0001 ! ! D10 66.3273 -DE/DX = -0.0006 ! ! D11 -110.6121 -DE/DX = 0.0001 ! ! D12 -216.5768 -DE/DX = -0.0001 ! ! D13 24.708 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.19283 NET REACTION COORDINATE UP TO THIS POINT = 8.37394 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083912( 1) 3 3 H 1 1.082769( 2) 2 107.396( 16) 4 4 C 1 1.507994( 3) 3 110.639( 17) 2 120.058( 30) 0 5 5 C 4 1.315846( 4) 1 124.552( 18) 3 24.380( 31) 0 6 6 H 5 1.066694( 5) 4 121.750( 19) 1 -2.398( 32) 0 7 7 H 5 1.068656( 6) 4 122.012( 20) 1 177.896( 33) 0 8 8 H 4 1.074029( 7) 1 115.731( 21) 5 177.134( 34) 0 9 9 H 5 4.011351( 8) 4 91.259( 22) 1 64.334( 35) 0 10 10 C 5 3.453421( 9) 4 77.455( 23) 1 66.361( 36) 0 11 11 C 10 1.316572( 10) 5 77.392( 24) 4 -52.130( 37) 0 12 12 H 10 1.072957( 11) 5 78.933( 25) 4 74.357( 38) 0 13 13 C 11 1.508444( 12) 10 124.496( 26) 5 66.389( 39) 0 14 14 H 11 1.075572( 13) 10 119.711( 27) 5 -110.607( 40) 0 15 15 H 13 1.078857( 14) 11 109.936( 28) 10 -216.897( 41) 0 16 16 H 13 1.085127( 15) 11 110.380( 29) 10 24.404( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083912 3 1 0 1.033246 0.000000 -0.323714 4 6 0 -0.718540 1.221431 -0.515611 5 6 0 -0.360496 1.902970 -1.582738 6 1 0 0.508466 1.647761 -2.146306 7 1 0 -0.919297 2.744583 -1.931245 8 1 0 -1.605217 1.502236 0.021503 9 1 0 -1.111778 -1.244369 -3.953554 10 6 0 -1.328262 -1.130461 -2.919840 11 6 0 -0.469857 -1.487988 -1.987811 12 1 0 -2.280302 -0.699179 -2.677245 13 6 0 -0.691054 -1.304654 -0.506979 14 1 0 0.482614 -1.900222 -2.270153 15 1 0 -0.282147 -2.144516 0.032798 16 1 0 -1.752443 -1.255466 -0.286668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083912 0.000000 3 H 1.082769 1.746140 0.000000 4 C 1.507994 2.136976 2.144172 0.000000 5 C 2.501262 3.295796 2.673753 1.315846 0.000000 6 H 2.753231 3.661688 2.512440 2.084819 1.066694 7 H 3.479590 4.179594 3.732200 2.089094 1.068656 8 H 2.198612 2.441751 3.055712 1.074029 2.069663 9 H 4.291281 5.306653 4.396057 4.249030 4.011351 10 C 3.401130 4.367178 3.687076 3.418110 3.453421 11 C 2.527106 3.445338 2.691217 3.093569 3.416818 12 H 3.585564 4.453642 4.124022 3.286412 3.413910 13 C 1.560995 2.170394 2.170005 2.526249 3.399320 14 H 2.999559 3.885036 2.775367 3.777023 3.955710 15 H 2.163245 2.404869 2.540926 3.438137 4.358697 16 H 2.174725 2.554553 3.055754 2.693769 3.686873 6 7 8 9 10 6 H 0.000000 7 H 1.813223 0.000000 8 H 3.031209 2.413946 0.000000 9 H 3.775679 4.476440 4.856789 0.000000 10 C 3.419128 4.020016 3.957182 1.062264 0.000000 11 C 3.288641 4.256742 3.777277 2.082200 1.316572 12 H 3.683375 3.777346 3.547563 1.814289 1.072957 13 C 3.583713 4.298482 2.998936 3.472682 2.501654 14 H 3.550238 4.863581 4.602982 2.409578 2.072172 15 H 4.444651 5.307232 3.879361 4.170078 3.292527 16 H 4.122947 4.404447 2.778771 3.722449 2.670047 11 12 13 14 15 11 C 0.000000 12 H 2.091710 0.000000 13 C 1.508444 2.757238 0.000000 14 H 1.075572 3.040055 2.200223 0.000000 15 H 2.132868 3.664145 1.078857 2.438877 0.000000 16 H 2.143124 2.510567 1.085127 3.057025 1.747638 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.3956 H2-C1-C4=109.9938 H3-C1-C4=110.6385 C1-C4-C5=124.5523 C4-C5-H6=121.7497 C4-C5-H7=122.0121 H6-C5-H7=116.2376 C1-C4-H8=115.7309 C5-C4-H8=119.6555 C4-C5-H9= 91.2586 H6-C5-H9= 69.6712 H7-C5-H9=109.101 C4-C5-C10= 77.4547 H6-C5-C10= 79.2556 H7-C5-C10=114.7692 H9-C5-C10= 13.9498 C5-C10-C11= 77.3924 C5-C10-H12= 78.9328 C11-C10-H12=121.8446 C10-C11-C13=124.496 C10-C11-H14=119.711 C13-C11-H14=115.7304 C11-C13-H15=109.936 C11-C13-H16=110.3804 H15-C13-H16=107.7242 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740831 1.151408 -0.245874 2 1 0 -1.205002 2.089927 0.034468 3 1 0 -0.752055 1.094968 -1.327112 4 6 0 -1.505277 -0.001500 0.354520 5 6 0 -1.708120 -1.155248 -0.244789 6 1 0 -1.365169 -1.339878 -1.237831 7 1 0 -2.228513 -1.957585 0.232153 8 1 0 -1.857160 0.144844 1.358662 9 1 0 2.223387 -1.951559 -0.235901 10 6 0 1.710507 -1.154771 0.244191 11 6 0 1.505782 -0.000567 -0.355194 12 1 0 1.360009 -1.345457 1.240197 13 6 0 0.740189 1.151036 0.247367 14 1 0 1.856248 0.147206 -1.361272 15 1 0 1.198850 2.085723 -0.035338 16 1 0 0.755902 1.089666 1.330644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9161387 2.8260514 2.0311446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0268047626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689386645 A.U. after 10 cycles Convg = 0.3763D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552028 -0.000215253 -0.001292950 2 1 -0.000660853 0.000005956 0.000944890 3 1 0.000829248 0.000364865 -0.001048328 4 6 0.001675239 0.000108625 -0.000633652 5 6 -0.000891523 0.000546222 0.005357728 6 1 0.004298928 -0.001400786 -0.002862622 7 1 -0.002442473 0.002852451 -0.000990858 8 1 -0.001597414 0.000258234 0.001120834 9 1 0.001673573 -0.001172022 -0.008629502 10 6 -0.000477975 -0.001401871 0.007868191 11 6 -0.001876787 0.000367690 0.000067104 12 1 -0.000543398 -0.000204826 0.000366410 13 6 -0.002346055 0.003599364 -0.002023106 14 1 0.000699210 -0.000386288 -0.000121599 15 1 0.001561817 -0.003696100 0.002059231 16 1 0.000650492 0.000373738 -0.000181771 ------------------------------------------------------------------- Cartesian Forces: Max 0.008629502 RMS 0.002401852 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000945( 1) 3 H 1 0.001105( 2) 2 0.001354( 16) 4 C 1 -0.000786( 3) 3 -0.000736( 17) 2 -0.000012( 30) 0 5 C 4 -0.000925( 4) 1 -0.003507( 18) 3 0.000193( 31) 0 6 H 5 0.005350( 5) 4 -0.000117( 19) 1 0.000217( 32) 0 7 H 5 0.003847( 6) 4 -0.001007( 20) 1 -0.000334( 33) 0 8 H 4 0.001947( 7) 1 -0.000582( 21) 5 -0.000092( 34) 0 9 H 5 0.005706( 8) 4 0.050963( 22) 1 -0.007114( 35) 0 10 C 5 -0.001273( 9) 4 -0.054157( 23) 1 0.005597( 36) 0 11 C 10 -0.001067( 10) 5 0.000407( 24) 4 0.003328( 37) 0 12 H 10 0.000483( 11) 5 0.000585( 25) 4 -0.000784( 38) 0 13 C 11 -0.000090( 12) 10 -0.000628( 26) 5 -0.001070( 39) 0 14 H 11 0.000799( 13) 10 0.000184( 27) 5 -0.000137( 40) 0 15 H 13 0.004500( 14) 11 -0.000414( 28) 10 -0.000444( 41) 0 16 H 13 -0.000656( 15) 11 0.000000( 29) 10 -0.000781( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.054156818 RMS 0.011701408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 85 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37096 B2 0.00339 0.36801 B3 0.01448 0.00879 0.47798 B4 0.00813 -0.00722 0.08748 0.77574 B5 -0.00172 -0.00168 -0.00116 0.00320 0.39552 B6 0.00101 -0.00045 -0.00061 0.00932 0.00368 B7 0.00087 -0.00070 0.00591 0.00480 -0.00009 B8 -0.00285 -0.00340 -0.00049 0.00363 0.00069 B9 0.01101 0.01599 -0.05050 -0.06020 -0.01102 B10 0.00088 -0.00280 -0.01188 0.02198 -0.00254 B11 0.00321 0.00077 -0.00216 0.00035 -0.00017 B12 -0.00739 0.00606 0.01759 -0.01419 0.00187 B13 0.00135 -0.00005 -0.00126 0.00207 0.00006 B14 0.01398 0.00442 -0.01022 -0.00596 0.00135 B15 -0.00048 -0.00064 0.00077 -0.00702 0.00166 A1 0.00502 0.02037 -0.03493 -0.02502 -0.00457 A2 -0.00656 0.01123 -0.00510 0.00459 0.00291 A3 0.02828 -0.02547 0.11280 0.23066 -0.01740 A4 0.00381 0.00057 0.00085 0.01473 0.00003 A5 0.00621 0.00108 0.02224 0.01211 -0.02041 A6 0.00041 0.00436 0.04225 -0.04276 -0.00604 A7 -0.01420 -0.01156 -0.05075 0.00641 0.00482 A8 0.05365 0.02253 -0.07545 -0.00428 0.00184 A9 0.01986 0.01914 -0.27540 -0.23037 -0.02835 A10 0.00079 0.00571 0.00192 0.00364 0.00507 A11 0.00776 -0.02112 -0.09714 0.02478 -0.01800 A12 0.00046 -0.00187 -0.00306 -0.00163 0.00076 A13 0.00003 -0.00077 0.03142 0.01466 0.00248 A14 -0.00371 -0.00139 -0.00931 0.00815 -0.00278 D1 0.00043 0.00015 0.03270 -0.03495 -0.00127 D2 -0.01222 0.01093 0.01165 -0.06250 -0.00467 D3 -0.00363 -0.00282 -0.02917 -0.00096 0.00544 D4 0.00118 0.00159 0.01270 -0.00046 -0.00043 D5 0.00156 -0.00142 -0.00591 0.01084 0.00026 D6 -0.02057 -0.00222 -0.01935 -0.01811 0.01142 D7 0.03249 0.03787 0.04120 -0.07829 -0.01847 D8 -0.01163 0.03752 0.06642 -0.21223 0.01519 D9 -0.00084 0.00053 0.00727 0.00868 0.00015 D10 0.00828 0.02252 -0.10516 -0.24636 -0.00626 D11 -0.00083 0.00069 0.00129 -0.00164 0.00323 D12 0.00356 0.00368 0.05691 0.03804 0.00415 D13 -0.00026 0.00198 0.00134 -0.04920 -0.00218 B6 B7 B8 B9 B10 B6 0.39391 B7 0.00107 0.38793 B8 0.00449 -0.00153 0.18017 B9 -0.01039 0.00140 -0.12715 0.40260 B10 0.00686 0.00165 0.00321 -0.03094 0.74435 B11 0.00011 0.00008 0.00651 -0.01228 0.00714 B12 0.00219 0.00273 0.00729 -0.08116 0.07073 B13 0.00002 -0.00110 -0.00285 0.00241 0.00750 B14 -0.00096 -0.00024 0.00346 -0.00170 0.00175 B15 0.00027 0.00045 0.00326 0.00510 -0.00163 A1 -0.00223 0.00075 -0.00278 -0.01150 -0.00314 A2 -0.00346 0.00601 -0.00203 -0.00020 0.00809 A3 0.00668 -0.02472 -0.00534 -0.03059 0.08344 A4 -0.02421 0.00332 -0.00591 0.00200 -0.01538 A5 -0.00126 -0.00243 -0.00624 0.00529 -0.01658 A6 -0.00061 0.00070 -0.00090 0.00010 -0.00341 A7 0.02552 0.00728 1.36574 -0.87699 0.02166 A8 -0.02444 -0.00405 -1.34275 1.75974 -0.11904 A9 -0.01078 -0.00625 0.01058 0.97113 0.02340 A10 -0.00103 0.00006 0.00386 0.02825 -0.01261 A11 -0.00647 -0.00438 0.00129 0.01244 0.27286 A12 0.00004 0.00061 -0.00050 0.00778 0.03846 A13 0.00195 0.00127 -0.00009 -0.03534 -0.01023 A14 -0.00079 -0.00156 -0.00211 -0.01746 0.02138 D1 0.00126 0.00030 0.00189 -0.03513 0.02843 D2 0.00195 -0.00006 -0.00164 0.02247 -0.02605 D3 0.00952 -0.00187 0.01316 -0.02725 -0.00589 D4 -0.00585 0.00133 -0.00672 0.01964 0.00692 D5 -0.00208 0.00489 0.00074 -0.00076 0.00454 D6 0.02058 0.01062 -0.18318 0.10928 0.13347 D7 -0.01806 -0.00592 0.18234 0.41097 -0.32019 D8 0.01086 0.00988 0.02657 0.12235 -0.20294 D9 0.00147 -0.00011 -0.00342 0.00258 0.04131 D10 0.00162 0.00418 0.02150 0.52178 -0.08736 D11 0.00177 0.00119 0.00929 -0.01313 0.00007 D12 0.00252 0.00102 0.00340 -0.03638 -0.04366 D13 0.00007 0.00126 -0.00211 0.04324 -0.01810 B11 B12 B13 B14 B15 B11 0.39263 B12 -0.00108 0.48440 B13 -0.00163 0.00836 0.38683 B14 -0.00127 0.00011 0.00002 0.38154 B15 -0.00099 0.00855 -0.00047 0.00274 0.37096 A1 -0.00082 0.04663 -0.00039 -0.00426 0.00085 A2 -0.00052 0.00994 -0.00057 -0.00528 -0.00031 A3 0.00177 -0.13460 0.00589 0.00264 -0.01367 A4 -0.00345 -0.00261 -0.00228 -0.00453 -0.00399 A5 -0.00581 -0.00935 -0.00132 -0.00453 -0.00131 A6 -0.00110 -0.00477 -0.00056 -0.00148 0.00125 A7 0.05441 0.07436 0.02350 0.05206 0.01152 A8 -0.05599 -0.41129 -0.01465 -0.03136 0.00877 A9 -0.00562 -0.20232 -0.01065 0.04147 0.01617 A10 -0.00475 0.01706 -0.00387 0.00182 0.00298 A11 -0.00502 0.02043 -0.02398 0.02750 -0.02740 A12 0.00450 -0.04294 0.00178 0.00242 -0.00363 A13 0.00030 0.05529 -0.00056 0.00101 -0.01046 A14 0.00277 0.04704 0.00447 -0.01378 -0.00026 D1 0.00047 0.04626 0.00103 0.00562 0.00134 D2 -0.00089 0.03996 0.00014 0.00180 0.00263 D3 0.00619 0.00976 -0.00191 0.00481 0.00214 D4 -0.00171 -0.00115 -0.00004 -0.00012 -0.00352 D5 0.00064 -0.00552 -0.00101 -0.00041 -0.00099 D6 -0.07344 0.03712 -0.00010 0.02985 -0.00234 D7 0.06995 -0.17103 0.00549 -0.03017 0.02209 D8 -0.02050 0.09456 -0.00826 -0.00451 0.03064 D9 -0.00531 -0.01833 0.00469 -0.00067 -0.00155 D10 -0.00181 -0.02822 0.00392 0.01790 0.03409 D11 0.00275 0.00030 -0.00551 0.00240 0.00144 D12 0.00182 -0.01041 0.00302 0.00477 0.01435 D13 -0.00306 0.00766 -0.00180 -0.01391 -0.00408 A1 A2 A3 A4 A5 A1 0.26096 A2 0.09690 0.30571 A3 -0.10102 0.08392 1.23597 A4 -0.00043 0.00255 -0.02728 0.26914 A5 0.00084 -0.00178 0.01391 0.09507 0.26111 A6 0.00477 0.02702 0.13820 -0.02018 0.00698 A7 -0.03000 0.01407 -0.01487 -0.00133 -0.00337 A8 -0.11934 0.00518 0.61153 0.00426 -0.00087 A9 -0.13200 -0.03114 0.19787 -0.00420 0.00249 A10 -0.00695 -0.00312 0.03232 -0.00606 0.00190 A11 -0.05797 0.08152 0.51749 -0.00532 -0.00340 A12 -0.00133 0.00164 0.00960 -0.00057 0.00076 A13 0.00694 -0.01416 -0.03524 -0.00128 -0.00162 A14 -0.00823 0.01621 0.08849 0.00049 -0.00155 D1 -0.01718 -0.07980 -0.13275 -0.00447 0.00497 D2 0.05598 -0.05970 -0.28108 -0.00261 0.00074 D3 -0.00754 -0.00859 -0.01598 -0.00698 -0.03367 D4 0.00047 -0.00198 -0.01501 0.04475 0.01073 D5 0.00126 -0.00493 -0.00542 -0.00403 0.00529 D6 0.01985 -0.02811 -0.00185 -0.00484 -0.01819 D7 -0.03758 -0.06229 -0.22692 -0.02050 0.02709 D8 0.07582 -0.16844 -0.91270 0.00063 0.00786 D9 0.00197 0.00810 0.01075 -0.00201 -0.00420 D10 -0.02680 -0.10458 -0.46169 -0.00761 0.00845 D11 0.00200 -0.00729 -0.01467 0.00083 0.00105 D12 0.00131 -0.00889 0.01010 -0.00307 -0.00267 D13 0.01497 -0.01207 -0.17304 0.00220 0.00266 A6 A7 A8 A9 A10 A6 0.29881 A7 -0.00114 14.55409 A8 0.01153 -14.50119 18.87021 A9 0.00499 -0.31193 4.26051 4.84990 A10 -0.00023 -0.02589 0.05360 0.06818 0.19654 A11 -0.00227 0.02164 0.34463 0.67437 0.02696 A12 0.00095 -0.00196 0.02373 0.02748 -0.00571 A13 -0.00116 0.02334 -0.17318 -0.22713 -0.00349 A14 0.00016 -0.01328 -0.01750 -0.01171 -0.00029 D1 -0.00539 -0.00882 -0.29594 -0.11717 0.00125 D2 -0.00138 -0.02614 -0.18362 -0.03180 -0.00184 D3 -0.00579 0.04112 0.00155 -0.01882 -0.01143 D4 -0.00680 -0.02734 -0.01542 0.03303 -0.00433 D5 -0.02551 0.01357 0.00311 0.00875 0.00176 D6 -0.01473 -1.65558 1.62119 0.03490 0.11241 D7 0.01566 1.62450 0.43946 2.00062 -0.09412 D8 0.00176 0.35905 -0.38132 0.10149 0.02008 D9 0.00107 -0.09473 0.16733 0.03016 -0.00043 D10 0.00232 -0.07361 2.07099 2.33412 -0.01031 D11 -0.00092 -0.02613 -0.00155 -0.02999 -0.02839 D12 -0.00140 0.02674 -0.12613 -0.31270 -0.00147 D13 0.00106 0.02060 0.01693 0.08563 0.00404 A11 A12 A13 A14 D1 A11 1.19726 A12 0.15714 0.29945 A13 -0.05250 0.00258 0.27904 A14 0.06995 -0.02037 0.07818 0.27923 D1 -0.01140 -0.00146 0.01028 -0.00845 0.23764 D2 -0.17469 -0.00332 0.01546 -0.02078 0.12319 D3 -0.02684 0.00033 0.00175 0.00012 0.00414 D4 0.00523 -0.00069 -0.00064 -0.00266 0.00667 D5 0.01656 0.00143 -0.00311 0.00441 0.00783 D6 0.24560 -0.00516 0.00040 0.03314 0.00414 D7 -0.57612 0.00620 -0.04162 -0.13101 -0.08640 D8 -0.80942 -0.03630 0.06559 -0.14995 0.09116 D9 0.01011 0.01681 -0.00149 0.00354 -0.00737 D10 -0.18420 -0.01853 -0.06144 -0.10850 -0.02067 D11 0.01496 0.02654 -0.00032 -0.00089 0.00696 D12 -0.13691 0.00277 0.00479 -0.06665 -0.00265 D13 -0.11818 0.00573 0.05061 0.00758 0.00534 D2 D3 D4 D5 D6 D2 0.26035 D3 0.00048 0.13219 D4 0.00010 -0.02440 0.13465 D5 0.02766 -0.02260 -0.01635 0.10024 D6 0.03642 0.00438 0.00406 0.00650 3.49650 D7 0.14605 -0.07019 -0.06439 -0.01637 -3.56993 D8 0.36874 0.02525 0.01353 -0.03266 0.52062 D9 -0.00777 0.00324 -0.00674 0.00003 0.35824 D10 0.13487 0.00342 0.01934 -0.01560 0.10062 D11 0.01029 -0.00013 0.00152 -0.00278 0.02323 D12 -0.00086 0.00287 -0.00138 -0.00212 -0.04026 D13 0.03849 -0.00011 -0.00007 -0.00563 -0.01149 D7 D8 D9 D10 D11 D7 5.48277 D8 0.39152 1.82494 D9 -0.33222 -0.14524 0.27503 D10 1.40177 1.00807 0.03084 1.98732 D11 -0.01941 0.02878 0.00279 -0.05450 0.10008 D12 0.01989 0.06979 -0.01272 -0.07728 -0.00894 D13 0.14410 0.26263 0.00708 0.26622 -0.01715 D12 D13 D12 0.21345 D13 -0.08590 0.21904 ANGLE THETA= 83.35478 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 68 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04830 0.00097 0.00000 0.00232 0.00232 2.05061 B2 2.04614 0.00101 0.00000 0.00278 0.00278 2.04892 B3 2.84970 -0.00031 0.00000 0.00098 0.00098 2.85068 B4 2.48659 -0.00040 0.00000 -0.00012 -0.00012 2.48647 B5 2.01576 0.00504 0.00000 0.01323 0.01323 2.02899 B6 2.01947 0.00366 0.00000 0.00896 0.00896 2.02843 B7 2.02962 0.00187 0.00000 0.00496 0.00496 2.03458 B8 7.58036 0.00619 0.00000 0.01256 0.01256 7.59291 B9 6.52602 0.00218 0.00000 -0.00005 -0.00005 6.52597 B10 2.48796 -0.00143 0.00000 -0.00145 -0.00145 2.48651 B11 2.02760 0.00028 0.00000 0.00079 0.00079 2.02838 B12 2.85055 -0.00041 0.00000 -0.00126 -0.00126 2.84928 B13 2.03254 0.00086 0.00000 0.00210 0.00210 2.03464 B14 2.03874 0.00434 0.00000 0.01097 0.01097 2.04971 B15 2.05059 -0.00068 0.00000 -0.00199 -0.00199 2.04861 A1 1.87441 0.00052 0.00000 0.00722 0.00722 1.88163 A2 1.93101 -0.00038 0.00000 -0.00452 -0.00452 1.92648 A3 2.17385 -0.00023 0.00000 -0.00028 -0.00028 2.17357 A4 2.12493 0.00004 0.00000 0.00080 0.00080 2.12573 A5 2.12951 -0.00028 0.00000 -0.00156 -0.00156 2.12795 A6 2.01989 -0.00022 0.00000 -0.00110 -0.00110 2.01879 A7 1.59276 0.00545 0.00000 0.00165 0.00165 1.59441 A8 1.35184 -0.00290 0.00000 -0.00057 -0.00057 1.35127 A9 1.35075 0.00017 0.00000 0.00041 0.00041 1.35116 A10 1.37764 0.00063 0.00000 0.00040 0.00040 1.37804 A11 2.17286 -0.00110 0.00000 0.00079 0.00079 2.17366 A12 2.08935 0.00027 0.00000 0.00023 0.00023 2.08958 A13 1.91875 -0.00027 0.00000 -0.00171 -0.00171 1.91703 A14 1.92650 -0.00003 0.00000 0.00114 0.00114 1.92765 D1 2.09541 -0.00011 0.00000 -0.00198 -0.00198 2.09343 D2 0.42551 -0.00051 0.00000 0.00054 0.00054 0.42606 D3 -0.04184 -0.00029 0.00000 0.00170 0.00170 -0.04015 D4 3.10487 0.00019 0.00000 -0.00424 -0.00424 3.10063 D5 3.09158 0.00000 0.00000 -0.00140 -0.00140 3.09018 D6 1.12283 -0.00100 0.00000 -0.00046 -0.00046 1.12237 D7 1.15822 0.00066 0.00000 -0.00035 -0.00035 1.15787 D8 -0.90984 0.00007 0.00000 -0.00018 -0.00018 -0.91002 D9 1.29778 0.00028 0.00000 -0.00163 -0.00163 1.29615 D10 1.15871 -0.00023 0.00000 -0.00002 -0.00002 1.15869 D11 -1.93046 0.00004 0.00000 -0.00221 -0.00221 -1.93266 D12 -3.78556 -0.00043 0.00000 -0.00251 -0.00251 -3.78807 D13 0.42592 -0.00043 0.00000 -0.00239 -0.00239 0.42354 Item Value Threshold Pt 85 Converged? Maximum Force 0.006188 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.013230 0.001800 NO RMS Displacement 0.004131 0.001200 NO Predicted change in energy=-1.840787D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085137( 1) 3 3 H 1 1.084240( 2) 2 107.809( 16) 4 4 C 1 1.508513( 3) 3 110.379( 17) 2 119.944( 30) 0 5 5 C 4 1.315783( 4) 1 124.537( 18) 3 24.411( 31) 0 6 6 H 5 1.073695( 5) 4 121.795( 19) 1 -2.300( 32) 0 7 7 H 5 1.073399( 6) 4 121.922( 20) 1 177.653( 33) 0 8 8 H 4 1.076652( 7) 1 115.668( 21) 5 177.054( 34) 0 9 9 H 5 4.017996( 8) 4 91.353( 22) 1 64.307( 35) 0 10 10 C 5 3.453394( 9) 4 77.422( 23) 1 66.341( 36) 0 11 11 C 10 1.315806( 10) 5 77.416( 24) 4 -52.140( 37) 0 12 12 H 10 1.073373( 11) 5 78.956( 25) 4 74.264( 38) 0 13 13 C 11 1.507775( 12) 10 124.541( 26) 5 66.388( 39) 0 14 14 H 11 1.076684( 13) 10 119.724( 27) 5 -110.733( 40) 0 15 15 H 13 1.084660( 14) 11 109.838( 28) 10 -217.040( 41) 0 16 16 H 13 1.084075( 15) 11 110.446( 29) 10 24.267( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085137 3 1 0 1.032284 0.000000 -0.331614 4 6 0 -0.716029 1.225323 -0.511367 5 6 0 -0.360413 1.905469 -1.580116 6 1 0 0.509040 1.644382 -2.153445 7 1 0 -0.922800 2.751007 -1.927924 8 1 0 -1.601268 1.508881 0.031888 9 1 0 -1.136531 -1.239858 -3.956847 10 6 0 -1.348655 -1.124045 -2.911039 11 6 0 -0.487373 -1.485370 -1.984225 12 1 0 -2.297967 -0.689348 -2.662089 13 6 0 -0.698505 -1.301601 -0.502659 14 1 0 0.461844 -1.904364 -2.271767 15 1 0 -0.289765 -2.150058 0.035430 16 1 0 -1.756919 -1.245010 -0.275115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085137 0.000000 3 H 1.084240 1.752938 0.000000 4 C 1.508513 2.136104 2.142505 0.000000 5 C 2.501494 3.296101 2.670051 1.315783 0.000000 6 H 2.756890 3.667632 2.509352 2.091131 1.073695 7 H 3.483747 4.183077 3.733443 2.092152 1.073399 8 H 2.200409 2.439285 3.056870 1.076652 2.072574 9 H 4.299487 5.315125 4.402649 4.257379 4.017996 10 C 3.399485 4.364833 3.685889 3.417334 3.453394 11 C 2.526065 3.444537 2.691989 3.093453 3.417193 12 H 3.583653 4.449444 4.122728 3.285437 3.414360 13 C 1.560366 2.168679 2.172338 2.527000 3.400076 14 H 3.000138 3.886991 2.777804 3.779066 3.958448 15 H 2.169785 2.410103 2.550545 3.445850 4.366036 16 H 2.170830 2.546978 3.054978 2.691061 3.684938 6 7 8 9 10 6 H 0.000000 7 H 1.823635 0.000000 8 H 3.040961 2.417450 0.000000 9 H 3.778757 4.482099 4.866370 0.000000 10 C 3.418943 4.020435 3.956885 1.073370 0.000000 11 C 3.288894 4.259067 3.777699 2.091153 1.315806 12 H 3.685689 3.777053 3.546141 1.824388 1.073373 13 C 3.586374 4.301781 2.999922 3.482398 2.500903 14 H 3.551032 4.869081 4.605811 2.415754 2.072552 15 H 4.452756 5.317512 3.886886 4.181358 3.294788 16 H 4.124473 4.404053 2.775318 3.733639 2.670095 11 12 13 14 15 11 C 0.000000 12 H 2.090789 0.000000 13 C 1.507775 2.756133 0.000000 14 H 1.076684 3.040587 2.199880 0.000000 15 H 2.135384 3.666491 1.084660 2.438942 0.000000 16 H 2.142563 2.509809 1.084075 3.056840 1.751597 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8092 H2-C1-C4=109.8152 H3-C1-C4=110.3794 C1-C4-C5=124.5365 C4-C5-H6=121.7954 C4-C5-H7=121.9224 H6-C5-H7=116.2821 C1-C4-H8=115.6679 C5-C4-H8=119.7308 C4-C5-H9= 91.3532 H6-C5-H9= 69.5252 H7-C5-H9=108.8907 C4-C5-C10= 77.422 H6-C5-C10= 79.2 H7-C5-C10=114.5964 H9-C5-C10= 14.0767 C5-C10-C11= 77.4156 C5-C10-H12= 78.9556 C11-C10-H12=121.7864 C10-C11-C13=124.5413 C10-C11-H14=119.7241 C13-C11-H14=115.6772 C11-C13-H15=109.8379 C11-C13-H16=110.446 H15-C13-H16=107.7355 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739186 1.151778 0.246745 2 1 0 1.202252 2.090655 -0.038916 3 1 0 0.753193 1.090938 1.329187 4 6 0 1.505764 -0.000152 -0.354110 5 6 0 1.709780 -1.153741 0.244969 6 1 0 1.363286 -1.341617 1.243701 7 1 0 2.230632 -1.959210 -0.236817 8 1 0 1.857085 0.148111 -1.360971 9 1 0 -2.226194 -1.961426 0.238478 10 6 0 -1.708594 -1.155270 -0.245594 11 6 0 -1.505541 -0.001778 0.354047 12 1 0 -1.357740 -1.343848 -1.242324 13 6 0 -0.741239 1.150969 -0.246288 14 1 0 -1.858876 0.146306 1.360265 15 1 0 -1.206642 2.088738 0.037395 16 1 0 -0.753128 1.090519 -1.328611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9133811 2.8254138 2.0307051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9125766077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689579798 A.U. after 12 cycles Convg = 0.8265D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216765 0.000295759 -0.000662180 2 1 0.000231960 0.000021967 0.000017934 3 1 -0.000066608 -0.000085557 -0.000013370 4 6 0.000116342 -0.000064395 0.000156991 5 6 0.000837724 0.001941852 0.001472225 6 1 -0.000039129 0.000025690 0.000056418 7 1 -0.000201942 0.000172087 0.000093835 8 1 -0.000002381 -0.000036208 0.000019003 9 1 -0.000116312 -0.000261144 -0.000234497 10 6 0.000194304 -0.001936135 -0.000487475 11 6 -0.000304312 -0.000610259 -0.000108500 12 1 -0.000261256 -0.000210363 -0.000067766 13 6 -0.000641021 0.000817949 -0.000453644 14 1 0.000023588 0.000081771 0.000047262 15 1 0.000136990 -0.000184636 0.000291294 16 1 -0.000124711 0.000031622 -0.000127530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941852 RMS 0.000532847 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000018( 1) 3 H 1 -0.000059( 2) 2 -0.000476( 16) 4 C 1 -0.000230( 3) 3 -0.000108( 17) 2 -0.000043( 30) 0 5 C 4 -0.000593( 4) 1 -0.002412( 18) 3 -0.000545( 31) 0 6 H 5 -0.000068( 5) 4 -0.000017( 19) 1 -0.000045( 32) 0 7 H 5 0.000211( 6) 4 -0.000367( 20) 1 0.000078( 33) 0 8 H 4 0.000002( 7) 1 -0.000080( 21) 5 -0.000020( 34) 0 9 H 5 0.000366( 8) 4 0.000117( 22) 1 0.000402( 35) 0 10 C 5 0.002392( 9) 4 -0.001094( 23) 1 -0.000831( 36) 0 11 C 10 -0.000880( 10) 5 -0.001683( 24) 4 0.003718( 37) 0 12 H 10 0.000130( 11) 5 0.000641( 25) 4 -0.000026( 38) 0 13 C 11 -0.000116( 12) 10 -0.003023( 26) 5 -0.000876( 39) 0 14 H 11 -0.000024( 13) 10 0.000089( 27) 5 0.000148( 40) 0 15 H 13 0.000341( 14) 11 0.000281( 28) 10 0.000104( 41) 0 16 H 13 0.000097( 15) 11 -0.000301( 29) 10 -0.000083( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003718036 RMS 0.001011890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 85 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37059 B2 0.00346 0.36867 B3 0.01464 0.00867 0.47793 B4 0.00748 -0.00806 0.08787 0.77602 B5 -0.00256 0.00018 -0.00101 -0.00066 0.39787 B6 0.00007 0.00039 -0.00029 0.00675 0.00322 B7 0.00060 0.00000 0.00594 0.00341 0.00092 B8 -0.00422 -0.00214 -0.00003 -0.00015 0.00013 B9 0.01289 0.01612 -0.05136 -0.05767 -0.00559 B10 0.00230 -0.00141 -0.01268 0.02203 0.00476 B11 0.00265 0.00037 -0.00186 0.00013 -0.00268 B12 -0.00753 0.00593 0.01766 -0.01420 0.00118 B13 0.00127 0.00028 -0.00127 0.00148 0.00069 B14 0.01235 0.00481 -0.00954 -0.00887 -0.00213 B15 -0.00059 -0.00113 0.00087 -0.00647 0.00016 A1 0.00634 0.02267 -0.03580 -0.02642 0.00473 A2 -0.00694 0.01052 -0.00484 0.00507 0.00010 A3 0.02750 -0.02684 0.11332 0.23150 -0.02295 A4 0.00462 0.00136 0.00039 0.01476 0.00421 A5 0.00680 0.00138 0.02194 0.01254 -0.01805 A6 0.00043 0.00413 0.04227 -0.04240 -0.00656 A7 -0.02457 0.00321 -0.04790 -0.02967 0.01355 A8 0.05969 0.00210 -0.07567 0.03367 -0.03276 A9 0.02766 0.02837 -0.28001 -0.23236 0.01585 A10 0.00023 0.00510 0.00225 0.00371 0.00202 A11 0.01243 -0.01502 -0.09997 0.02277 0.00987 A12 0.00048 -0.00179 -0.00308 -0.00170 0.00101 A13 -0.00079 -0.00198 0.03194 0.01521 -0.00276 A14 -0.00284 -0.00033 -0.00983 0.00788 0.00221 D1 0.00070 0.00045 0.03254 -0.03499 0.00024 D2 -0.01092 0.01267 0.01085 -0.06311 0.00317 D3 -0.00499 -0.00411 -0.02841 -0.00107 -0.00147 D4 0.00198 0.00222 0.01226 -0.00021 0.00334 D5 0.00130 -0.00172 -0.00576 0.01091 -0.00120 D6 -0.02286 -0.00842 -0.01757 -0.01254 -0.01026 D7 0.03381 0.04250 0.04004 -0.08301 -0.00333 D8 -0.01539 0.03339 0.06860 -0.21172 -0.00530 D9 -0.00076 0.00023 0.00727 0.00922 -0.00037 D10 0.00971 0.02392 -0.10596 -0.24630 0.00110 D11 -0.00158 -0.00023 0.00174 -0.00139 -0.00110 D12 0.00254 0.00234 0.05753 0.03850 -0.00196 D13 -0.00080 0.00106 0.00169 -0.04866 -0.00591 B6 B7 B8 B9 B10 B6 0.39218 B7 0.00103 0.38835 B8 0.00203 -0.00156 0.17666 B9 -0.00517 0.00322 -0.11957 0.39351 B10 0.01203 0.00425 0.01079 -0.03682 0.74311 B11 -0.00178 -0.00080 0.00375 -0.00987 0.00797 B12 0.00169 0.00248 0.00656 -0.08059 0.07086 B13 0.00014 -0.00085 -0.00266 0.00302 0.00857 B14 -0.00500 -0.00134 -0.00238 0.00654 0.00807 B15 -0.00049 -0.00011 0.00214 0.00525 -0.00249 A1 0.00355 0.00412 0.00574 -0.01621 -0.00181 A2 -0.00518 0.00498 -0.00457 0.00113 0.00758 A3 0.00322 -0.02673 -0.01043 -0.02778 0.08264 A4 -0.02124 0.00481 -0.00156 -0.00136 -0.01608 A5 0.00064 -0.00161 -0.00347 0.00262 -0.01779 A6 -0.00078 0.00050 -0.00115 -0.00017 -0.00405 A7 0.01189 0.01204 1.34674 -0.81568 0.09200 A8 -0.02803 -0.01811 -1.34905 1.71541 -0.18904 A9 0.01927 0.00958 0.05471 0.93987 0.02045 A10 -0.00314 -0.00103 0.00076 0.03053 -0.01229 A11 0.01207 0.00564 0.02853 -0.00583 0.27251 A12 0.00018 0.00070 -0.00029 0.00771 0.03856 A13 -0.00144 -0.00062 -0.00508 -0.03223 -0.01051 A14 0.00257 0.00023 0.00283 -0.02090 0.02114 D1 0.00230 0.00084 0.00341 -0.03625 0.02827 D2 0.00714 0.00276 0.00599 0.01742 -0.02605 D3 0.00460 -0.00433 0.00594 -0.02158 -0.00460 D4 -0.00306 0.00266 -0.00264 0.01619 0.00584 D5 -0.00307 0.00437 -0.00071 0.00026 0.00463 D6 0.00836 0.00265 -0.20125 0.11592 0.12579 D7 -0.00998 -0.00031 0.19431 0.40791 -0.31317 D8 -0.00329 0.00256 0.00580 0.13761 -0.20076 D9 0.00140 -0.00032 -0.00354 0.00197 0.04032 D10 0.00683 0.00680 0.02914 0.51585 -0.08861 D11 -0.00115 -0.00036 0.00501 -0.01018 0.00024 D12 -0.00154 -0.00118 -0.00256 -0.03241 -0.04362 D13 -0.00226 -0.00009 -0.00555 0.04518 -0.01858 B11 B12 B13 B14 B15 B11 0.39220 B12 -0.00116 0.48438 B13 -0.00199 0.00825 0.38697 B14 -0.00373 -0.00050 -0.00028 0.37445 B15 -0.00076 0.00863 -0.00074 0.00224 0.37131 A1 -0.00081 0.04652 0.00108 0.00169 -0.00071 A2 -0.00049 0.00999 -0.00102 -0.00700 0.00018 A3 0.00177 -0.13453 0.00501 -0.00091 -0.01274 A4 -0.00298 -0.00254 -0.00166 -0.00092 -0.00449 A5 -0.00525 -0.00923 -0.00100 -0.00191 -0.00146 A6 -0.00090 -0.00471 -0.00066 -0.00141 0.00143 A7 0.02953 0.06762 0.02745 0.00826 -0.00094 A8 -0.03258 -0.40462 -0.02255 -0.00702 0.02491 A9 -0.00223 -0.20197 -0.00399 0.07642 0.01026 A10 -0.00503 0.01702 -0.00433 -0.00068 0.00337 A11 -0.00342 0.02050 -0.01973 0.04846 -0.03137 A12 0.00448 -0.04295 0.00182 0.00253 -0.00369 A13 0.00013 0.05531 -0.00137 -0.00268 -0.00966 A14 0.00312 0.04707 0.00523 -0.00991 -0.00094 D1 0.00061 0.04628 0.00125 0.00685 0.00115 D2 -0.00048 0.03998 0.00134 0.00763 0.00150 D3 0.00537 0.00963 -0.00292 -0.00124 0.00294 D4 -0.00113 -0.00104 0.00050 0.00345 -0.00390 D5 0.00053 -0.00554 -0.00123 -0.00156 -0.00080 D6 -0.07181 0.03782 -0.00370 0.01924 0.00202 D7 0.06822 -0.17168 0.00807 -0.02394 0.01879 D8 -0.02236 0.09432 -0.01132 -0.02129 0.03326 D9 -0.00498 -0.01823 0.00457 -0.00035 -0.00131 D10 -0.00097 -0.02809 0.00500 0.02426 0.03323 D11 0.00246 0.00027 -0.00616 -0.00094 0.00203 D12 0.00148 -0.01042 0.00209 0.00019 0.01522 D13 -0.00308 0.00770 -0.00239 -0.01634 -0.00346 A1 A2 A3 A4 A5 A1 0.26600 A2 0.09526 0.30624 A3 -0.10404 0.08490 1.23778 A4 0.00035 0.00225 -0.02774 0.26875 A5 0.00033 -0.00166 0.01421 0.09438 0.26043 A6 0.00384 0.02730 0.13875 -0.02055 0.00681 A7 0.05427 -0.01121 -0.06517 0.03899 0.02082 A8 -0.21299 0.03366 0.66745 -0.03590 -0.02221 A9 -0.11871 -0.03578 0.18992 -0.00583 -0.00325 A10 -0.00773 -0.00285 0.03279 -0.00588 0.00233 A11 -0.04785 0.07807 0.51143 -0.00548 -0.00647 A12 -0.00112 0.00157 0.00948 -0.00051 0.00077 A13 0.00465 -0.01339 -0.03386 -0.00145 -0.00117 A14 -0.00662 0.01566 0.08753 0.00036 -0.00217 D1 -0.01679 -0.07993 -0.13298 -0.00456 0.00475 D2 0.05893 -0.06070 -0.28285 -0.00261 -0.00009 D3 -0.00866 -0.00815 -0.01531 -0.00625 -0.03248 D4 0.00065 -0.00209 -0.01512 0.04414 0.00994 D5 0.00081 -0.00477 -0.00515 -0.00398 0.00548 D6 0.00283 -0.02270 0.00832 -0.00927 -0.01864 D7 -0.02378 -0.06664 -0.23516 -0.01646 0.02799 D8 0.07060 -0.16657 -0.90957 0.00185 0.01081 D9 0.00063 0.00851 0.01155 -0.00258 -0.00450 D10 -0.02547 -0.10509 -0.46249 -0.00832 0.00722 D11 0.00057 -0.00680 -0.01381 0.00092 0.00157 D12 -0.00095 -0.00813 0.01145 -0.00306 -0.00201 D13 0.01301 -0.01142 -0.17187 0.00192 0.00288 A6 A7 A8 A9 A10 A6 0.29889 A7 -0.00483 14.50826 A8 0.01765 -14.69726 19.32066 A9 0.00096 0.10547 3.82984 4.85860 A10 0.00004 -0.05489 0.08310 0.06830 0.19648 A11 -0.00487 0.28213 0.07064 0.68873 0.02642 A12 0.00093 0.00023 0.02107 0.02822 -0.00576 A13 -0.00066 -0.02502 -0.12113 -0.23185 -0.00324 A14 -0.00030 0.03367 -0.06625 -0.01019 -0.00032 D1 -0.00552 0.00549 -0.31052 -0.11720 0.00128 D2 -0.00212 0.04699 -0.26085 -0.02722 -0.00203 D3 -0.00519 -0.02556 0.06752 -0.01533 -0.01179 D4 -0.00711 0.00972 -0.05081 0.02891 -0.00398 D5 -0.02537 -0.00019 0.01733 0.00843 0.00176 D6 -0.01238 -1.84373 1.84665 -0.02287 0.11608 D7 0.01395 1.75295 0.27936 2.05068 -0.09736 D8 0.00360 0.16411 -0.18297 0.10223 0.01969 D9 0.00116 -0.09780 0.17404 0.02401 -0.00001 D10 0.00168 -0.00275 2.00049 2.33110 -0.00998 D11 -0.00052 -0.06683 0.04083 -0.03150 -0.02836 D12 -0.00083 -0.03034 -0.06599 -0.31604 -0.00133 D13 0.00143 -0.01333 0.05445 0.08060 0.00433 A11 A12 A13 A14 D1 A11 1.21182 A12 0.15764 0.29946 A13 -0.05649 0.00247 0.28002 A14 0.07190 -0.02029 0.07759 0.27946 D1 -0.01111 -0.00144 0.01015 -0.00843 0.23763 D2 -0.17027 -0.00317 0.01428 -0.02017 0.12329 D3 -0.02608 0.00024 0.00193 0.00043 0.00431 D4 0.00344 -0.00065 -0.00048 -0.00308 0.00650 D5 0.01606 0.00140 -0.00295 0.00435 0.00783 D6 0.20539 -0.00579 0.00882 0.02639 0.00231 D7 -0.54202 0.00668 -0.04861 -0.12521 -0.08479 D8 -0.81312 -0.03662 0.06724 -0.15012 0.09134 D9 0.00619 0.01677 -0.00075 0.00285 -0.00758 D10 -0.18458 -0.01843 -0.06171 -0.10875 -0.02083 D11 0.01314 0.02647 0.00022 -0.00111 0.00694 D12 -0.14022 0.00266 0.00568 -0.06710 -0.00271 D13 -0.12206 0.00565 0.05150 0.00697 0.00520 D2 D3 D4 D5 D6 D2 0.26169 D3 0.00061 0.13086 D4 -0.00036 -0.02332 0.13386 D5 0.02751 -0.02271 -0.01621 0.10025 D6 0.02488 0.01134 0.00121 0.00842 3.54758 D7 0.15580 -0.07662 -0.06151 -0.01803 -3.60974 D8 0.36745 0.02286 0.01587 -0.03267 0.54537 D9 -0.00888 0.00418 -0.00724 0.00023 0.36149 D10 0.13485 0.00473 0.01824 -0.01550 0.09291 D11 0.00973 -0.00037 0.00187 -0.00273 0.02917 D12 -0.00186 0.00274 -0.00100 -0.00200 -0.03136 D13 0.03736 0.00030 -0.00011 -0.00546 -0.00478 D7 D8 D9 D10 D11 D7 5.51334 D8 0.36968 1.82236 D9 -0.33454 -0.14241 0.27513 D10 1.40883 1.01030 0.02984 1.98605 D11 -0.02451 0.02902 0.00340 -0.05431 0.10029 D12 0.01235 0.07069 -0.01186 -0.07723 -0.00852 D13 0.13864 0.26459 0.00762 0.26574 -0.01660 D12 D13 D12 0.21420 D13 -0.08503 0.21981 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 123.38745 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 66 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05061 0.00005 -0.00006 0.00022 0.00017 2.05078 B2 2.04892 -0.00012 -0.00007 -0.00014 -0.00020 2.04871 B3 2.85068 -0.00011 -0.00002 -0.00078 -0.00080 2.84988 B4 2.48647 -0.00001 0.00000 -0.00017 -0.00016 2.48631 B5 2.02899 -0.00014 -0.00031 0.00012 -0.00019 2.02880 B6 2.02843 0.00008 -0.00021 0.00046 0.00024 2.02867 B7 2.03458 -0.00005 -0.00012 0.00006 -0.00006 2.03451 B8 7.59291 0.00014 -0.00020 0.00225 0.00205 7.59496 B9 6.52597 0.00015 0.00010 0.00044 0.00053 6.52650 B10 2.48651 -0.00006 0.00003 0.00001 0.00005 2.48656 B11 2.02838 0.00020 -0.00002 0.00050 0.00048 2.02886 B12 2.84928 0.00002 0.00003 0.00036 0.00039 2.84967 B13 2.03464 -0.00005 -0.00005 0.00000 -0.00005 2.03459 B14 2.04971 0.00032 -0.00026 0.00124 0.00098 2.05069 B15 2.04861 0.00007 0.00005 0.00003 0.00008 2.04868 A1 1.88163 -0.00030 -0.00017 -0.00168 -0.00185 1.87977 A2 1.92648 0.00015 0.00010 0.00136 0.00146 1.92794 A3 2.17357 0.00002 0.00001 0.00019 0.00020 2.17377 A4 2.12573 -0.00012 -0.00002 -0.00046 -0.00048 2.12525 A5 2.12795 -0.00008 0.00004 -0.00009 -0.00005 2.12790 A6 2.01879 0.00003 0.00002 0.00016 0.00019 2.01897 A7 1.59441 -0.00006 -0.00006 -0.00003 -0.00008 1.59433 A8 1.35127 0.00011 0.00000 0.00002 0.00002 1.35129 A9 1.35116 -0.00018 -0.00002 -0.00030 -0.00032 1.35083 A10 1.37804 0.00013 -0.00001 0.00078 0.00077 1.37881 A11 2.17366 -0.00015 -0.00002 -0.00044 -0.00046 2.17320 A12 2.08958 -0.00001 -0.00001 -0.00001 -0.00001 2.08957 A13 1.91703 0.00012 0.00004 0.00054 0.00058 1.91761 A14 1.92765 -0.00012 -0.00003 -0.00075 -0.00077 1.92687 D1 2.09343 0.00002 0.00004 0.00107 0.00111 2.09454 D2 0.42606 -0.00016 -0.00003 -0.00196 -0.00199 0.42407 D3 -0.04015 0.00026 -0.00005 0.00258 0.00253 -0.03762 D4 3.10063 -0.00012 0.00011 -0.00028 -0.00017 3.10046 D5 3.09018 0.00007 0.00003 0.00164 0.00167 3.09185 D6 1.12237 0.00017 0.00001 0.00097 0.00098 1.12335 D7 1.15787 -0.00006 0.00001 0.00060 0.00061 1.15848 D8 -0.91002 0.00014 0.00001 0.00008 0.00009 -0.90993 D9 1.29615 0.00001 0.00005 -0.00037 -0.00032 1.29582 D10 1.15869 -0.00004 0.00000 -0.00036 -0.00036 1.15833 D11 -1.93266 0.00014 0.00004 0.00182 0.00186 -1.93080 D12 -3.78807 0.00020 0.00003 0.00140 0.00143 -3.78664 D13 0.42354 0.00015 0.00003 0.00175 0.00178 0.42532 Item Value Threshold Pt 85 Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.002525 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in energy=-2.636728D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085224( 1) 3 3 H 1 1.084133( 2) 2 107.703( 16) 4 4 C 1 1.508091( 3) 3 110.463( 17) 2 120.008( 30) 0 5 5 C 4 1.315697( 4) 1 124.548( 18) 3 24.297( 31) 0 6 6 H 5 1.073594( 5) 4 121.768( 19) 1 -2.156( 32) 0 7 7 H 5 1.073527( 6) 4 121.920( 20) 1 177.643( 33) 0 8 8 H 4 1.076619( 7) 1 115.679( 21) 5 177.150( 34) 0 9 9 H 5 4.019079( 8) 4 91.348( 22) 1 64.363( 35) 0 10 10 C 5 3.453677( 9) 4 77.423( 23) 1 66.376( 36) 0 11 11 C 10 1.315831( 10) 5 77.397( 24) 4 -52.135( 37) 0 12 12 H 10 1.073625( 11) 5 79.000( 25) 4 74.245( 38) 0 13 13 C 11 1.507980( 12) 10 124.515( 26) 5 66.367( 39) 0 14 14 H 11 1.076659( 13) 10 119.723( 27) 5 -110.627( 40) 0 15 15 H 13 1.085177( 14) 11 109.871( 28) 10 -216.959( 41) 0 16 16 H 13 1.084116( 15) 11 110.402( 29) 10 24.369( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085224 3 1 0 1.032794 0.000000 -0.329669 4 6 0 -0.717145 1.223529 -0.512855 5 6 0 -0.360339 1.904872 -1.580337 6 1 0 0.509953 1.644277 -2.152426 7 1 0 -0.923970 2.749235 -1.929383 8 1 0 -1.603598 1.506057 0.028889 9 1 0 -1.126891 -1.241122 -3.961118 10 6 0 -1.340020 -1.125935 -2.915371 11 6 0 -0.480225 -1.485815 -1.986581 12 1 0 -2.291292 -0.693842 -2.668291 13 6 0 -0.695740 -1.302221 -0.505416 14 1 0 0.471191 -1.901196 -2.271997 15 1 0 -0.285649 -2.149340 0.034791 16 1 0 -1.755130 -1.249386 -0.281345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085224 0.000000 3 H 1.084133 1.751738 0.000000 4 C 1.508091 2.136627 2.143097 0.000000 5 C 2.501169 3.295998 2.670866 1.315697 0.000000 6 H 2.756200 3.666890 2.509871 2.090692 1.073594 7 H 3.483465 4.183285 3.734474 2.092154 1.073527 8 H 2.200130 2.440406 3.057341 1.076619 2.072283 9 H 4.301246 5.317503 4.403639 4.258276 4.019079 10 C 3.400408 4.366709 3.685625 3.417607 3.453677 11 C 2.526810 3.445904 2.691139 3.093307 3.417041 12 H 3.584859 4.452001 4.123119 3.286359 3.415485 13 C 1.560538 2.170247 2.171289 2.525852 3.399029 14 H 2.999756 3.886837 2.775352 3.777649 3.956765 15 H 2.168517 2.409288 2.547702 3.444176 4.364728 16 H 2.172695 2.551266 3.055457 2.691899 3.685399 6 7 8 9 10 6 H 0.000000 7 H 1.823956 0.000000 8 H 3.040451 2.417067 0.000000 9 H 3.778379 4.482418 4.867690 0.000000 10 C 3.417391 4.020226 3.957970 1.073442 0.000000 11 C 3.287162 4.258619 3.778279 2.092091 1.315831 12 H 3.685090 3.777610 3.547853 1.823937 1.073625 13 C 3.584437 4.300473 2.999353 3.483030 2.500811 14 H 3.547700 4.867275 4.605237 2.417166 2.072545 15 H 4.450666 5.316152 3.885737 4.183281 3.295833 16 H 4.123691 4.404069 2.776991 3.733025 2.669391 11 12 13 14 15 11 C 0.000000 12 H 2.090912 0.000000 13 C 1.507980 2.755710 0.000000 14 H 1.076659 3.040734 2.200297 0.000000 15 H 2.136369 3.667115 1.085177 2.440421 0.000000 16 H 2.142221 2.508707 1.084116 3.056805 1.751923 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7032 H2-C1-C4=109.8811 H3-C1-C4=110.463 C1-C4-C5=124.5479 C4-C5-H6=121.7679 C4-C5-H7=121.9195 H6-C5-H7=116.3123 C1-C4-H8=115.6787 C5-C4-H8=119.7128 C4-C5-H9= 91.3484 H6-C5-H9= 69.4485 H7-C5-H9=108.8402 C4-C5-C10= 77.4231 H6-C5-C10= 79.1027 H7-C5-C10=114.558 H9-C5-C10= 14.0679 C5-C10-C11= 77.3971 C5-C10-H12= 79. C11-C10-H12=121.7752 C10-C11-C13=124.5151 C10-C11-H14=119.7233 C13-C11-H14=115.699 C11-C13-H15=109.8711 C11-C13-H16=110.4018 H15-C13-H16=107.7244 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740909 1.151318 0.246555 2 1 0 1.205715 2.090098 -0.036924 3 1 0 0.752928 1.091116 1.328948 4 6 0 1.505483 -0.001479 -0.354133 5 6 0 1.708541 -1.155094 0.245033 6 1 0 1.360335 -1.342635 1.243123 7 1 0 2.228071 -1.961396 -0.237074 8 1 0 1.857846 0.146379 -1.360655 9 1 0 -2.229133 -1.959870 0.237693 10 6 0 -1.710179 -1.153722 -0.245102 11 6 0 -1.505611 -0.000338 0.354288 12 1 0 -1.360321 -1.342475 -1.242419 13 6 0 -0.739543 1.151037 -0.246944 14 1 0 -1.856970 0.147730 1.361172 15 1 0 -1.202432 2.090504 0.037214 16 1 0 -0.753640 1.090220 -1.329261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9136868 2.8253265 2.0307711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9122199456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689583473 A.U. after 8 cycles Convg = 0.6386D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120688 0.000057665 -0.000846181 2 1 -0.000059341 -0.000056726 -0.000062109 3 1 -0.000008558 0.000100793 -0.000187976 4 6 0.000247092 0.000335873 0.000400179 5 6 0.000643628 0.001871709 0.001267207 6 1 0.000062844 0.000124531 0.000026254 7 1 -0.000102118 0.000117594 0.000126382 8 1 -0.000041271 -0.000088562 0.000039770 9 1 0.000064809 -0.000261914 -0.000133478 10 6 -0.000195489 -0.001962540 -0.000474984 11 6 -0.000156443 -0.000324191 -0.000094429 12 1 -0.000103883 -0.000264279 -0.000047499 13 6 -0.000341919 0.000267508 -0.000028523 14 1 0.000002856 -0.000022515 0.000073846 15 1 -0.000104002 -0.000107731 -0.000045094 16 1 -0.000028892 0.000212785 -0.000013365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962540 RMS 0.000487603 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000062( 1) 3 H 1 0.000049( 2) 2 0.000122( 16) 4 C 1 -0.000430( 3) 3 -0.000335( 17) 2 0.000111( 30) 0 5 C 4 -0.000783( 4) 1 -0.003003( 18) 3 -0.000051( 31) 0 6 H 5 0.000007( 5) 4 0.000135( 19) 1 -0.000216( 32) 0 7 H 5 0.000105( 6) 4 -0.000298( 20) 1 0.000150( 33) 0 8 H 4 0.000031( 7) 1 -0.000179( 21) 5 -0.000091( 34) 0 9 H 5 0.000272( 8) 4 -0.000123( 22) 1 -0.000976( 35) 0 10 C 5 0.002438( 9) 4 -0.002346( 23) 1 -0.000127( 36) 0 11 C 10 -0.000494( 10) 5 -0.000175( 24) 4 0.002936( 37) 0 12 H 10 -0.000025( 11) 5 0.000568( 25) 4 -0.000123( 38) 0 13 C 11 0.000028( 12) 10 -0.001719( 26) 5 -0.000704( 39) 0 14 H 11 -0.000008( 13) 10 0.000151( 27) 5 -0.000036( 40) 0 15 H 13 0.000022( 14) 11 -0.000109( 28) 10 -0.000280( 41) 0 16 H 13 0.000036( 15) 11 0.000010( 29) 10 -0.000407( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003002851 RMS 0.000921549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 85 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37123 B2 0.00308 0.36746 B3 0.01743 0.00342 0.48126 B4 0.00955 -0.01095 0.09284 0.78084 B5 -0.00241 -0.00218 -0.00592 -0.00273 0.39437 B6 0.00086 0.00011 0.00360 0.00950 0.00370 B7 0.00066 -0.00092 0.00404 0.00262 -0.00044 B8 -0.00336 -0.00297 0.00292 0.00226 -0.00017 B9 0.01299 0.01467 -0.05439 -0.05894 -0.00774 B10 -0.00097 0.00106 -0.02565 0.01206 0.00477 B11 0.00322 0.00207 0.00564 0.00427 0.00064 B12 -0.00933 0.00900 0.01467 -0.01780 0.00384 B13 0.00142 -0.00060 -0.00262 0.00104 -0.00052 B14 0.01405 0.00633 0.00417 -0.00049 0.00226 B15 -0.00045 -0.00014 0.00408 -0.00483 0.00186 A1 0.00249 0.02213 -0.05955 -0.04204 -0.00065 A2 -0.00546 0.01067 0.00415 0.01101 0.00207 A3 0.03340 -0.03389 0.13038 0.24657 -0.02700 A4 0.00430 -0.00117 -0.00771 0.01065 -0.00012 A5 0.00701 -0.00102 0.01724 0.01064 -0.02156 A6 0.00125 0.00354 0.04559 -0.03987 -0.00653 A7 -0.01869 -0.01227 -0.05170 -0.02418 -0.00369 A8 0.06875 -0.00038 -0.02893 0.06624 -0.02595 A9 0.01708 0.03015 -0.33734 -0.27165 0.00614 A10 0.00005 0.00749 0.00713 0.00574 0.00556 A11 0.00234 -0.01006 -0.14661 -0.01101 0.00572 A12 -0.00016 -0.00095 -0.00477 -0.00326 0.00156 A13 0.00199 -0.00260 0.04663 0.02537 -0.00045 A14 -0.00481 -0.00072 -0.02228 -0.00025 -0.00072 D1 -0.00069 0.00179 0.02769 -0.03894 0.00068 D2 -0.01456 0.01387 -0.00738 -0.07594 0.00076 D3 -0.00515 0.00062 -0.01771 0.00363 0.00573 D4 0.00240 -0.00104 0.00668 -0.00225 -0.00126 D5 0.00193 -0.00227 -0.00342 0.01276 -0.00131 D6 -0.01429 -0.00610 0.03816 0.02355 0.00348 D7 0.03290 0.02879 0.00094 -0.10206 -0.02583 D8 -0.01081 0.03573 0.10109 -0.19119 0.00376 D9 -0.00006 0.00004 0.01089 0.01174 0.00016 D10 0.00808 0.02565 -0.11117 -0.25068 0.00189 D11 -0.00051 0.00034 0.00940 0.00344 0.00107 D12 0.00478 0.00352 0.07353 0.04860 0.00252 D13 0.00167 -0.00002 0.01343 -0.04025 -0.00469 B6 B7 B8 B9 B10 B6 0.39312 B7 0.00122 0.38782 B8 0.00312 -0.00167 0.17774 B9 -0.00487 0.00237 -0.11975 0.39218 B10 0.00797 0.00423 0.00654 -0.03681 0.75956 B11 -0.00135 0.00050 0.00496 -0.00782 0.00437 B12 -0.00078 0.00351 0.00458 -0.07895 0.07938 B13 0.00042 -0.00132 -0.00264 0.00227 0.00812 B14 -0.00325 0.00038 0.00045 0.00924 -0.00149 B15 -0.00046 0.00055 0.00255 0.00629 -0.00354 A1 -0.00077 0.00201 -0.00002 -0.01952 0.01873 A2 -0.00351 0.00576 -0.00237 0.00234 -0.00030 A3 0.01091 -0.02828 -0.00330 -0.03028 0.05383 A4 -0.02127 0.00312 -0.00259 -0.00403 -0.01352 A5 0.00119 -0.00298 -0.00369 0.00046 -0.01807 A6 0.00024 0.00052 -0.00008 -0.00014 -0.00819 A7 0.02068 0.00534 1.35200 -0.82631 0.06617 A8 -0.01734 -0.01540 -1.33629 1.71961 -0.23614 A9 0.00693 0.00573 0.03957 0.93390 0.07584 A10 -0.00365 0.00035 0.00103 0.03270 -0.01219 A11 -0.00013 0.00396 0.01480 -0.00838 0.32422 A12 -0.00066 0.00091 -0.00105 0.00805 0.04168 A13 0.00183 0.00029 -0.00113 -0.03081 -0.02502 A14 0.00037 -0.00093 -0.00015 -0.02270 0.03170 D1 0.00052 0.00101 0.00165 -0.03597 0.03522 D2 0.00282 0.00180 0.00091 0.01594 -0.00723 D3 0.00379 -0.00152 0.00673 -0.01714 -0.00536 D4 -0.00214 0.00087 -0.00273 0.01335 0.00473 D5 -0.00227 0.00433 0.00009 0.00019 0.00148 D6 0.01786 0.00806 -0.18816 0.12438 0.07961 D7 -0.00921 -0.00910 0.18998 0.39405 -0.30361 D8 0.00164 0.00612 0.01304 0.14319 -0.22582 D9 0.00222 -0.00011 -0.00255 0.00230 0.03668 D10 0.00475 0.00710 0.02714 0.51634 -0.08061 D11 0.00000 0.00049 0.00671 -0.00884 -0.00562 D12 0.00087 0.00059 0.00099 -0.02964 -0.05591 D13 0.00070 0.00040 -0.00216 0.04593 -0.03128 B11 B12 B13 B14 B15 B11 0.38982 B12 -0.00555 0.48678 B13 -0.00073 0.00894 0.38656 B14 -0.00582 -0.00878 0.00151 0.37448 B15 -0.00215 0.00680 -0.00012 0.00072 0.37056 A1 -0.00018 0.06124 -0.00135 -0.00348 0.00060 A2 -0.00065 0.00441 -0.00011 -0.00491 -0.00028 A3 0.01190 -0.14639 0.00440 0.02088 -0.00895 A4 0.00059 0.00208 -0.00324 0.00304 -0.00254 A5 -0.00186 -0.00671 -0.00221 0.00266 0.00026 A6 -0.00003 -0.00689 -0.00054 0.00095 0.00167 A7 0.05155 0.06731 0.02217 0.04490 0.00906 A8 -0.02878 -0.43420 -0.01888 0.01175 0.02460 A9 -0.00509 -0.16591 -0.00890 0.05647 0.01145 A10 -0.00841 0.01439 -0.00310 -0.00517 0.00165 A11 -0.01076 0.05044 -0.02260 0.02366 -0.03264 A12 0.00328 -0.04175 0.00192 0.00003 -0.00415 A13 0.00110 0.04604 -0.00017 0.00284 -0.00986 A14 0.00361 0.05477 0.00392 -0.01235 -0.00019 D1 -0.00133 0.04954 0.00122 0.00226 0.00049 D2 -0.00229 0.05155 -0.00002 -0.00027 0.00147 D3 -0.00131 0.00378 -0.00040 -0.00984 -0.00051 D4 0.00349 0.00188 -0.00107 0.00987 -0.00159 D5 0.00133 -0.00709 -0.00119 0.00042 -0.00054 D6 -0.07479 0.00347 0.00235 0.02879 -0.00172 D7 0.08752 -0.14968 -0.00001 -0.00124 0.02909 D8 -0.02551 0.07447 -0.00748 -0.01813 0.03045 D9 -0.00469 -0.02052 0.00485 0.00109 -0.00134 D10 -0.00347 -0.02454 0.00506 0.01863 0.03234 D11 0.00168 -0.00441 -0.00525 -0.00026 0.00136 D12 -0.00010 -0.02019 0.00399 0.00170 0.01383 D13 -0.00147 0.00019 -0.00162 -0.01051 -0.00325 A1 A2 A3 A4 A5 A1 0.28335 A2 0.08847 0.30889 A3 -0.14621 0.10098 1.28358 A4 -0.00313 0.00348 -0.03722 0.26377 A5 -0.00541 0.00046 0.01066 0.08999 0.25692 A6 -0.00127 0.02927 0.14605 -0.02114 0.00692 A7 -0.00450 0.01091 -0.03977 0.01361 0.00401 A8 -0.26126 0.05235 0.75782 -0.03476 -0.01456 A9 -0.06455 -0.05680 0.08172 -0.00927 -0.01393 A10 -0.00217 -0.00489 0.03670 -0.00148 0.00587 A11 0.01028 0.05567 0.41607 -0.00261 -0.01153 A12 0.00362 -0.00023 0.00465 0.00065 0.00126 A13 -0.00991 -0.00775 -0.00578 -0.00084 0.00140 A14 0.00204 0.01226 0.06565 -0.00164 -0.00529 D1 -0.00744 -0.08351 -0.14463 -0.00293 0.00508 D2 0.07871 -0.06835 -0.31859 -0.00268 -0.00283 D3 0.00147 -0.01186 -0.00569 0.00255 -0.02526 D4 -0.00782 0.00105 -0.01848 0.03826 0.00535 D5 -0.00330 -0.00320 0.00025 -0.00461 0.00542 D6 -0.03364 -0.00837 0.10504 0.00060 -0.00407 D7 -0.04650 -0.05848 -0.27780 -0.04286 0.00530 D8 0.05329 -0.15971 -0.85525 0.00920 0.02032 D9 -0.00310 0.00995 0.01854 -0.00249 -0.00390 D10 -0.01427 -0.10937 -0.47559 -0.00610 0.00787 D11 -0.00341 -0.00522 -0.00105 0.00270 0.00384 D12 -0.00938 -0.00478 0.03816 0.00060 0.00270 D13 -0.00095 -0.00604 -0.14822 0.00146 0.00432 A6 A7 A8 A9 A10 A6 0.29993 A7 0.00186 14.46403 A8 0.02944 -14.58962 19.44216 A9 -0.01289 -0.02942 3.69027 5.01801 A10 -0.00002 -0.03763 0.07592 0.07845 0.19291 A11 -0.01785 0.18037 -0.06926 0.85122 0.03093 A12 0.00013 -0.00197 0.01107 0.04024 -0.00630 A13 0.00297 0.00918 -0.08410 -0.27426 -0.00567 A14 -0.00292 0.00261 -0.09076 0.01721 0.00271 D1 -0.00727 -0.00324 -0.33126 -0.09259 0.00087 D2 -0.00683 0.00553 -0.31001 0.02941 0.00052 D3 -0.00508 0.01105 0.05562 0.00213 -0.01906 D4 -0.00678 -0.01119 -0.03864 0.01238 0.00067 D5 -0.02458 0.00422 0.02658 -0.00251 0.00185 D6 -0.00089 -1.70346 1.95198 -0.14008 0.10191 D7 0.01179 1.62720 0.29599 2.02025 -0.07458 D8 0.00981 0.24811 -0.12896 0.04311 0.01038 D9 0.00207 -0.08946 0.18341 0.01324 -0.00057 D10 -0.00035 -0.01144 1.97605 2.36022 -0.01073 D11 0.00093 -0.04695 0.05337 -0.04521 -0.03058 D12 0.00222 0.01108 -0.03957 -0.34493 -0.00594 D13 0.00462 0.01264 0.08841 0.04127 0.00301 A11 A12 A13 A14 D1 A11 1.36938 A12 0.16810 0.29996 A13 -0.09934 -0.00064 0.29129 A14 0.10160 -0.01782 0.07021 0.28378 D1 0.01124 -0.00019 0.00373 -0.00360 0.24050 D2 -0.11400 0.00078 -0.00072 -0.01011 0.13154 D3 -0.01988 -0.00103 -0.00216 0.00598 0.00308 D4 -0.00554 -0.00014 0.00354 -0.00766 0.00662 D5 0.00601 0.00082 -0.00010 0.00223 0.00651 D6 0.07665 -0.01670 0.04045 0.00829 -0.01892 D7 -0.53885 0.01202 -0.04214 -0.13798 -0.07792 D8 -0.88105 -0.04279 0.08333 -0.15859 0.07962 D9 -0.00461 0.01600 0.00211 0.00096 -0.00919 D10 -0.15849 -0.01704 -0.06929 -0.10295 -0.01755 D11 -0.00270 0.02502 0.00396 -0.00305 0.00419 D12 -0.17350 -0.00038 0.01355 -0.07122 -0.00847 D13 -0.16050 0.00305 0.06189 -0.00015 -0.00032 D2 D3 D4 D5 D6 D2 0.28155 D3 0.00472 0.11610 D4 -0.00481 -0.01380 0.12788 D5 0.02382 -0.02233 -0.01615 0.10086 D6 -0.01844 -0.01483 0.02242 0.01771 3.62310 D7 0.15118 -0.03079 -0.09174 -0.02057 -3.54806 D8 0.34506 0.00536 0.02949 -0.02757 0.58003 D9 -0.01267 0.00325 -0.00629 0.00094 0.36961 D10 0.14455 0.00274 0.01874 -0.01701 0.06736 D11 0.00452 -0.00456 0.00511 -0.00153 0.03710 D12 -0.01282 -0.00594 0.00573 0.00050 -0.01452 D13 0.02369 -0.00164 0.00236 -0.00299 0.02603 D7 D8 D9 D10 D11 D7 5.37423 D8 0.41346 1.83700 D9 -0.33322 -0.13825 0.27585 D10 1.41853 0.99607 0.02795 1.98976 D11 -0.01397 0.03233 0.00436 -0.05765 0.10103 D12 0.03410 0.07776 -0.00983 -0.08422 -0.00692 D13 0.13916 0.28074 0.01024 0.25929 -0.01284 D12 D13 D12 0.21762 D13 -0.07712 0.22917 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 144.16024 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 66 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05078 -0.00002 -0.00002 0.00002 0.00000 2.05077 B2 2.04871 -0.00001 0.00005 -0.00012 -0.00008 2.04864 B3 2.84988 -0.00008 0.00015 -0.00036 -0.00021 2.84967 B4 2.48631 0.00001 0.00003 0.00005 0.00008 2.48639 B5 2.02880 -0.00008 0.00008 -0.00029 -0.00022 2.02858 B6 2.02867 -0.00005 -0.00002 -0.00010 -0.00012 2.02855 B7 2.03451 -0.00003 0.00003 -0.00009 -0.00006 2.03445 B8 7.59496 -0.00005 -0.00025 0.00012 -0.00014 7.59482 B9 6.52650 0.00004 -0.00001 0.00005 0.00004 6.52654 B10 2.48656 0.00002 -0.00001 -0.00001 -0.00002 2.48654 B11 2.02886 0.00002 -0.00009 0.00017 0.00008 2.02894 B12 2.84967 0.00005 -0.00008 0.00011 0.00003 2.84970 B13 2.03459 -0.00003 0.00002 -0.00008 -0.00006 2.03453 B14 2.05069 -0.00007 -0.00015 0.00008 -0.00007 2.05061 B15 2.04868 0.00003 -0.00002 0.00008 0.00006 2.04874 A1 1.87977 0.00008 0.00037 -0.00025 0.00012 1.87990 A2 1.92794 -0.00004 -0.00029 0.00017 -0.00012 1.92782 A3 2.17377 -0.00006 -0.00004 -0.00002 -0.00005 2.17372 A4 2.12525 -0.00003 0.00009 -0.00022 -0.00013 2.12512 A5 2.12790 -0.00005 0.00001 -0.00013 -0.00012 2.12777 A6 2.01897 -0.00002 -0.00004 -0.00005 -0.00009 2.01888 A7 1.59433 -0.00012 0.00000 -0.00014 -0.00013 1.59420 A8 1.35129 -0.00004 -0.00002 -0.00007 -0.00009 1.35120 A9 1.35083 0.00003 0.00005 0.00001 0.00006 1.35089 A10 1.37881 0.00005 -0.00014 0.00053 0.00039 1.37920 A11 2.17320 0.00007 0.00009 0.00010 0.00019 2.17339 A12 2.08957 0.00002 0.00000 0.00006 0.00006 2.08963 A13 1.91761 -0.00008 -0.00012 -0.00008 -0.00019 1.91742 A14 1.92687 0.00002 0.00015 -0.00002 0.00013 1.92700 D1 2.09454 0.00002 -0.00022 0.00000 -0.00022 2.09432 D2 0.42407 0.00008 0.00036 0.00024 0.00060 0.42467 D3 -0.03762 0.00008 -0.00048 0.00108 0.00060 -0.03702 D4 3.10046 -0.00009 0.00003 -0.00087 -0.00084 3.09962 D5 3.09185 -0.00004 -0.00032 -0.00016 -0.00048 3.09137 D6 1.12335 -0.00008 -0.00019 -0.00019 -0.00038 1.12297 D7 1.15848 -0.00004 -0.00011 -0.00016 -0.00027 1.15821 D8 -0.90993 0.00001 -0.00002 0.00011 0.00009 -0.90984 D9 1.29582 -0.00003 0.00006 0.00001 0.00008 1.29590 D10 1.15833 0.00000 0.00007 0.00010 0.00017 1.15850 D11 -1.93080 -0.00002 -0.00036 0.00028 -0.00008 -1.93088 D12 -3.78664 -0.00005 -0.00030 0.00020 -0.00010 -3.78674 D13 0.42532 -0.00011 -0.00036 -0.00026 -0.00062 0.42469 Item Value Threshold Pt 85 Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000840 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in energy=-3.928175D-07 Optimization completed. -- Optimized point # 85 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0852 -DE/DX = -0.0001 ! ! B2 1.0841 -DE/DX = 0.0 ! ! B3 1.508 -DE/DX = -0.0004 ! ! B4 1.3157 -DE/DX = -0.0008 ! ! B5 1.0735 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0001 ! ! B7 1.0766 -DE/DX = 0.0 ! ! B8 4.019 -DE/DX = 0.0003 ! ! B9 3.4537 -DE/DX = 0.0024 ! ! B10 1.3158 -DE/DX = -0.0005 ! ! B11 1.0737 -DE/DX = 0.0 ! ! B12 1.508 -DE/DX = 0.0 ! ! B13 1.0766 -DE/DX = 0.0 ! ! B14 1.0851 -DE/DX = 0.0 ! ! B15 1.0841 -DE/DX = 0.0 ! ! A1 107.7102 -DE/DX = 0.0001 ! ! A2 110.456 -DE/DX = -0.0003 ! ! A3 124.5449 -DE/DX = -0.003 ! ! A4 121.7604 -DE/DX = 0.0001 ! ! A5 121.9125 -DE/DX = -0.0003 ! ! A6 115.6734 -DE/DX = -0.0002 ! ! A7 91.3408 -DE/DX = -0.0001 ! ! A8 77.4182 -DE/DX = -0.0023 ! ! A9 77.4004 -DE/DX = -0.0002 ! ! A10 79.0222 -DE/DX = 0.0006 ! ! A11 124.526 -DE/DX = -0.0017 ! ! A12 119.7269 -DE/DX = 0.0002 ! ! A13 109.8601 -DE/DX = -0.0001 ! ! A14 110.4091 -DE/DX = 0.0 ! ! D1 119.9958 -DE/DX = 0.0001 ! ! D2 24.3317 -DE/DX = -0.0001 ! ! D3 -2.121 -DE/DX = -0.0002 ! ! D4 177.5952 -DE/DX = 0.0001 ! ! D5 177.1226 -DE/DX = -0.0001 ! ! D6 64.3416 -DE/DX = -0.001 ! ! D7 66.3605 -DE/DX = -0.0001 ! ! D8 -52.13 -DE/DX = 0.0029 ! ! D9 74.2497 -DE/DX = -0.0001 ! ! D10 66.3769 -DE/DX = -0.0007 ! ! D11 -110.6312 -DE/DX = 0.0 ! ! D12 -216.964 -DE/DX = -0.0003 ! ! D13 24.3332 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.13779 NET REACTION COORDINATE UP TO THIS POINT = 8.46987 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085634( 1) 3 3 H 1 1.084871( 2) 2 108.172( 16) 4 4 C 1 1.506872( 3) 3 110.158( 17) 2 119.926( 30) 0 5 5 C 4 1.316554( 4) 1 124.552( 18) 3 24.058( 31) 0 6 6 H 5 1.076029( 5) 4 121.688( 19) 1 -1.720( 32) 0 7 7 H 5 1.075448( 6) 4 121.730( 20) 1 177.106( 33) 0 8 8 H 4 1.077640( 7) 1 115.572( 21) 5 176.994( 34) 0 9 9 H 5 4.040538( 8) 4 91.010( 22) 1 64.263( 35) 0 10 10 C 5 3.470294( 9) 4 77.119( 23) 1 66.343( 36) 0 11 11 C 10 1.315212( 10) 5 77.135( 24) 4 -52.098( 37) 0 12 12 H 10 1.075361( 11) 5 79.325( 25) 4 74.186( 38) 0 13 13 C 11 1.508644( 12) 10 124.612( 26) 5 66.460( 39) 0 14 14 H 11 1.076162( 13) 10 119.812( 27) 5 -110.771( 40) 0 15 15 H 13 1.087496( 14) 11 109.595( 28) 10 -217.570( 41) 0 16 16 H 13 1.084512( 15) 11 110.469( 29) 10 23.577( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085634 3 1 0 1.030763 0.000000 -0.338336 4 6 0 -0.713476 1.225967 -0.508548 5 6 0 -0.356461 1.908669 -1.576150 6 1 0 0.510027 1.640387 -2.154995 7 1 0 -0.926042 2.751507 -1.925134 8 1 0 -1.599850 1.507669 0.035780 9 1 0 -1.142876 -1.261756 -3.954363 10 6 0 -1.356090 -1.137553 -2.904384 11 6 0 -0.494221 -1.491526 -1.976122 12 1 0 -2.309277 -0.706191 -2.655866 13 6 0 -0.704025 -1.300657 -0.494381 14 1 0 0.455169 -1.911482 -2.259708 15 1 0 -0.298649 -2.153990 0.044266 16 1 0 -1.762233 -1.233125 -0.266782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085634 0.000000 3 H 1.084871 1.757886 0.000000 4 C 1.506872 2.133884 2.138770 0.000000 5 C 2.500866 3.294719 2.664506 1.316554 0.000000 6 H 2.755903 3.667788 2.502456 2.092723 1.076029 7 H 3.483459 4.182472 3.730658 2.092648 1.075448 8 H 2.198605 2.436140 3.055021 1.077640 2.074882 9 H 4.305251 5.319753 4.403679 4.271627 4.040538 10 C 3.401243 4.365003 3.684521 3.426253 3.470294 11 C 2.524671 3.441404 2.689344 3.096226 3.426410 12 H 3.589581 4.453121 4.126199 3.300120 3.437553 13 C 1.559414 2.164210 2.173832 2.526681 3.404526 14 H 2.994532 3.879724 2.770694 3.778343 3.964789 15 H 2.175045 2.411081 2.559960 3.449898 4.374276 16 H 2.167311 2.540688 3.053940 2.684302 3.682596 6 7 8 9 10 6 H 0.000000 7 H 1.830224 0.000000 8 H 3.044452 2.417920 0.000000 9 H 3.793712 4.502340 4.878502 0.000000 10 C 3.429421 4.033443 3.962472 1.078584 0.000000 11 C 3.293841 4.265255 3.776948 2.094513 1.315212 12 H 3.702131 3.795126 3.556603 1.831731 1.075361 13 C 3.589053 4.303067 2.995040 3.487920 2.501981 14 H 3.553836 4.874747 4.602495 2.418211 2.072494 15 H 4.459596 5.323163 3.885992 4.183042 3.293305 16 H 4.121357 4.396208 2.762221 3.739342 2.670398 11 12 13 14 15 11 C 0.000000 12 H 2.091227 0.000000 13 C 1.508644 2.757217 0.000000 14 H 1.076162 3.041682 2.198458 0.000000 15 H 2.135199 3.664623 1.087496 2.436257 0.000000 16 H 2.143938 2.506918 1.084512 3.057580 1.756935 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1718 H2-C1-C4=109.7238 H3-C1-C4=110.1583 C1-C4-C5=124.5524 C4-C5-H6=121.6885 C4-C5-H7=121.7298 H6-C5-H7=116.5719 C1-C4-H8=115.5725 C5-C4-H8=119.8076 C4-C5-H9= 91.01 H6-C5-H9= 69.1738 H7-C5-H9=108.715 C4-C5-C10= 77.1189 H6-C5-C10= 78.884 H7-C5-C10=114.2789 H9-C5-C10= 14.0434 C5-C10-C11= 77.1352 C5-C10-H12= 79.3249 C11-C10-H12=121.7159 C10-C11-C13=124.6123 C10-C11-H14=119.8118 C13-C11-H14=115.523 C11-C13-H15=109.5946 C11-C13-H16=110.4685 H15-C13-H16=107.977 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738610 1.148398 -0.248498 2 1 0 -1.198885 2.088862 0.038339 3 1 0 -0.753531 1.080740 -1.331155 4 6 0 -1.507621 0.001182 0.354147 5 6 0 -1.719189 -1.152206 -0.244392 6 1 0 -1.367447 -1.343645 -1.243125 7 1 0 -2.235995 -1.957647 0.246286 8 1 0 -1.853650 0.152344 1.363464 9 1 0 2.239687 -1.960444 -0.242928 10 6 0 1.716430 -1.153283 0.244960 11 6 0 1.506398 -0.001668 -0.354585 12 1 0 1.372500 -1.340206 1.246545 13 6 0 0.740059 1.150324 0.246785 14 1 0 1.855598 0.148924 -1.361315 15 1 0 1.211051 2.088866 -0.035974 16 1 0 0.745871 1.085719 1.329356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9237697 2.8108944 2.0256645 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7843072391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689613947 A.U. after 12 cycles Convg = 0.9638D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169734 -0.000270038 0.000358515 2 1 0.001112109 0.000339276 -0.000293408 3 1 -0.000344585 -0.000555998 0.000792189 4 6 -0.000793116 0.000853875 -0.000528489 5 6 -0.000227313 0.000994899 0.000558579 6 1 -0.001225949 0.001151928 0.001104694 7 1 0.001343233 -0.000654686 0.000515663 8 1 0.000605071 0.000118307 -0.000452362 9 1 -0.001055116 0.000400079 0.003484760 10 6 -0.000778159 -0.002046601 -0.003956515 11 6 -0.000262466 -0.000687587 0.000875068 12 1 0.001102837 -0.000540531 -0.000742207 13 6 -0.000449847 -0.000304792 -0.001219624 14 1 0.000370961 0.000066826 -0.000254564 15 1 -0.000726939 0.001808262 -0.000098061 16 1 0.000159545 -0.000673217 -0.000144239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003956515 RMS 0.001096553 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000293( 1) 3 H 1 -0.000574( 2) 2 -0.002281( 16) 4 C 1 0.001603( 3) 3 0.000698( 17) 2 -0.000661( 30) 0 5 C 4 -0.000826( 4) 1 -0.000418( 18) 3 -0.001643( 31) 0 6 H 5 -0.001869( 5) 4 0.000838( 19) 1 -0.001078( 32) 0 7 H 5 -0.001392( 6) 4 0.000809( 20) 1 0.001098( 33) 0 8 H 4 -0.000695( 7) 1 0.000593( 21) 5 0.000237( 34) 0 9 H 5 -0.002160( 8) 4 -0.021890( 22) 1 0.005579( 35) 0 10 C 5 0.004376( 9) 4 0.025448( 23) 1 -0.003788( 36) 0 11 C 10 -0.001246( 10) 5 -0.004202( 24) 4 0.004199( 37) 0 12 H 10 -0.001366( 11) 5 0.000388( 25) 4 0.000791( 38) 0 13 C 11 -0.001189( 12) 10 -0.005806( 26) 5 -0.000520( 39) 0 14 H 11 0.000368( 13) 10 -0.000323( 27) 5 0.000379( 40) 0 15 H 13 -0.001738( 14) 11 0.001781( 28) 10 0.000359( 41) 0 16 H 13 -0.000228( 15) 11 -0.000370( 29) 10 0.001237( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025447985 RMS 0.005567905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 86 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37123 B2 0.00308 0.36746 B3 0.01743 0.00342 0.48126 B4 0.00955 -0.01095 0.09284 0.78084 B5 -0.00241 -0.00218 -0.00592 -0.00273 0.39437 B6 0.00086 0.00011 0.00360 0.00950 0.00370 B7 0.00066 -0.00092 0.00404 0.00262 -0.00044 B8 -0.00336 -0.00297 0.00292 0.00226 -0.00017 B9 0.01299 0.01467 -0.05439 -0.05894 -0.00774 B10 -0.00097 0.00106 -0.02565 0.01206 0.00477 B11 0.00322 0.00207 0.00564 0.00427 0.00064 B12 -0.00933 0.00900 0.01467 -0.01780 0.00384 B13 0.00142 -0.00060 -0.00262 0.00104 -0.00052 B14 0.01405 0.00633 0.00417 -0.00049 0.00226 B15 -0.00045 -0.00014 0.00408 -0.00483 0.00186 A1 0.00249 0.02213 -0.05955 -0.04204 -0.00065 A2 -0.00546 0.01067 0.00415 0.01101 0.00207 A3 0.03340 -0.03389 0.13038 0.24657 -0.02700 A4 0.00430 -0.00117 -0.00771 0.01065 -0.00012 A5 0.00701 -0.00102 0.01724 0.01064 -0.02156 A6 0.00125 0.00354 0.04559 -0.03987 -0.00653 A7 -0.01869 -0.01227 -0.05170 -0.02418 -0.00369 A8 0.06875 -0.00038 -0.02893 0.06624 -0.02595 A9 0.01708 0.03015 -0.33734 -0.27165 0.00614 A10 0.00005 0.00749 0.00713 0.00574 0.00556 A11 0.00234 -0.01006 -0.14661 -0.01101 0.00572 A12 -0.00016 -0.00095 -0.00477 -0.00326 0.00156 A13 0.00199 -0.00260 0.04663 0.02537 -0.00045 A14 -0.00481 -0.00072 -0.02228 -0.00025 -0.00072 D1 -0.00069 0.00179 0.02769 -0.03894 0.00068 D2 -0.01456 0.01387 -0.00738 -0.07594 0.00076 D3 -0.00515 0.00062 -0.01771 0.00363 0.00573 D4 0.00240 -0.00104 0.00668 -0.00225 -0.00126 D5 0.00193 -0.00227 -0.00342 0.01276 -0.00131 D6 -0.01429 -0.00610 0.03816 0.02355 0.00348 D7 0.03290 0.02879 0.00094 -0.10206 -0.02583 D8 -0.01081 0.03573 0.10109 -0.19119 0.00376 D9 -0.00006 0.00004 0.01089 0.01174 0.00016 D10 0.00808 0.02565 -0.11117 -0.25068 0.00189 D11 -0.00051 0.00034 0.00940 0.00344 0.00107 D12 0.00478 0.00352 0.07353 0.04860 0.00252 D13 0.00167 -0.00002 0.01343 -0.04025 -0.00469 B6 B7 B8 B9 B10 B6 0.39312 B7 0.00122 0.38782 B8 0.00312 -0.00167 0.17774 B9 -0.00487 0.00237 -0.11975 0.39218 B10 0.00797 0.00423 0.00654 -0.03681 0.75956 B11 -0.00135 0.00050 0.00496 -0.00782 0.00437 B12 -0.00078 0.00351 0.00458 -0.07895 0.07938 B13 0.00042 -0.00132 -0.00264 0.00227 0.00812 B14 -0.00325 0.00038 0.00045 0.00924 -0.00149 B15 -0.00046 0.00055 0.00255 0.00629 -0.00354 A1 -0.00077 0.00201 -0.00002 -0.01952 0.01873 A2 -0.00351 0.00576 -0.00237 0.00234 -0.00030 A3 0.01091 -0.02828 -0.00330 -0.03028 0.05383 A4 -0.02127 0.00312 -0.00259 -0.00403 -0.01352 A5 0.00119 -0.00298 -0.00369 0.00046 -0.01807 A6 0.00024 0.00052 -0.00008 -0.00014 -0.00819 A7 0.02068 0.00534 1.35200 -0.82631 0.06617 A8 -0.01734 -0.01540 -1.33629 1.71961 -0.23614 A9 0.00693 0.00573 0.03957 0.93390 0.07584 A10 -0.00365 0.00035 0.00103 0.03270 -0.01219 A11 -0.00013 0.00396 0.01480 -0.00838 0.32422 A12 -0.00066 0.00091 -0.00105 0.00805 0.04168 A13 0.00183 0.00029 -0.00113 -0.03081 -0.02502 A14 0.00037 -0.00093 -0.00015 -0.02270 0.03170 D1 0.00052 0.00101 0.00165 -0.03597 0.03522 D2 0.00282 0.00180 0.00091 0.01594 -0.00723 D3 0.00379 -0.00152 0.00673 -0.01714 -0.00536 D4 -0.00214 0.00087 -0.00273 0.01335 0.00473 D5 -0.00227 0.00433 0.00009 0.00019 0.00148 D6 0.01786 0.00806 -0.18816 0.12438 0.07961 D7 -0.00921 -0.00910 0.18998 0.39405 -0.30361 D8 0.00164 0.00612 0.01304 0.14319 -0.22582 D9 0.00222 -0.00011 -0.00255 0.00230 0.03668 D10 0.00475 0.00710 0.02714 0.51634 -0.08061 D11 0.00000 0.00049 0.00671 -0.00884 -0.00562 D12 0.00087 0.00059 0.00099 -0.02964 -0.05591 D13 0.00070 0.00040 -0.00216 0.04593 -0.03128 B11 B12 B13 B14 B15 B11 0.38982 B12 -0.00555 0.48678 B13 -0.00073 0.00894 0.38656 B14 -0.00582 -0.00878 0.00151 0.37448 B15 -0.00215 0.00680 -0.00012 0.00072 0.37056 A1 -0.00018 0.06124 -0.00135 -0.00348 0.00060 A2 -0.00065 0.00441 -0.00011 -0.00491 -0.00028 A3 0.01190 -0.14639 0.00440 0.02088 -0.00895 A4 0.00059 0.00208 -0.00324 0.00304 -0.00254 A5 -0.00186 -0.00671 -0.00221 0.00266 0.00026 A6 -0.00003 -0.00689 -0.00054 0.00095 0.00167 A7 0.05155 0.06731 0.02217 0.04490 0.00906 A8 -0.02878 -0.43420 -0.01888 0.01175 0.02460 A9 -0.00509 -0.16591 -0.00890 0.05647 0.01145 A10 -0.00841 0.01439 -0.00310 -0.00517 0.00165 A11 -0.01076 0.05044 -0.02260 0.02366 -0.03264 A12 0.00328 -0.04175 0.00192 0.00003 -0.00415 A13 0.00110 0.04604 -0.00017 0.00284 -0.00986 A14 0.00361 0.05477 0.00392 -0.01235 -0.00019 D1 -0.00133 0.04954 0.00122 0.00226 0.00049 D2 -0.00229 0.05155 -0.00002 -0.00027 0.00147 D3 -0.00131 0.00378 -0.00040 -0.00984 -0.00051 D4 0.00349 0.00188 -0.00107 0.00987 -0.00159 D5 0.00133 -0.00709 -0.00119 0.00042 -0.00054 D6 -0.07479 0.00347 0.00235 0.02879 -0.00172 D7 0.08752 -0.14968 -0.00001 -0.00124 0.02909 D8 -0.02551 0.07447 -0.00748 -0.01813 0.03045 D9 -0.00469 -0.02052 0.00485 0.00109 -0.00134 D10 -0.00347 -0.02454 0.00506 0.01863 0.03234 D11 0.00168 -0.00441 -0.00525 -0.00026 0.00136 D12 -0.00010 -0.02019 0.00399 0.00170 0.01383 D13 -0.00147 0.00019 -0.00162 -0.01051 -0.00325 A1 A2 A3 A4 A5 A1 0.28335 A2 0.08847 0.30889 A3 -0.14621 0.10098 1.28358 A4 -0.00313 0.00348 -0.03722 0.26377 A5 -0.00541 0.00046 0.01066 0.08999 0.25692 A6 -0.00127 0.02927 0.14605 -0.02114 0.00692 A7 -0.00450 0.01091 -0.03977 0.01361 0.00401 A8 -0.26126 0.05235 0.75782 -0.03476 -0.01456 A9 -0.06455 -0.05680 0.08172 -0.00927 -0.01393 A10 -0.00217 -0.00489 0.03670 -0.00148 0.00587 A11 0.01028 0.05567 0.41607 -0.00261 -0.01153 A12 0.00362 -0.00023 0.00465 0.00065 0.00126 A13 -0.00991 -0.00775 -0.00578 -0.00084 0.00140 A14 0.00204 0.01226 0.06565 -0.00164 -0.00529 D1 -0.00744 -0.08351 -0.14463 -0.00293 0.00508 D2 0.07871 -0.06835 -0.31859 -0.00268 -0.00283 D3 0.00147 -0.01186 -0.00569 0.00255 -0.02526 D4 -0.00782 0.00105 -0.01848 0.03826 0.00535 D5 -0.00330 -0.00320 0.00025 -0.00461 0.00542 D6 -0.03364 -0.00837 0.10504 0.00060 -0.00407 D7 -0.04650 -0.05848 -0.27780 -0.04286 0.00530 D8 0.05329 -0.15971 -0.85525 0.00920 0.02032 D9 -0.00310 0.00995 0.01854 -0.00249 -0.00390 D10 -0.01427 -0.10937 -0.47559 -0.00610 0.00787 D11 -0.00341 -0.00522 -0.00105 0.00270 0.00384 D12 -0.00938 -0.00478 0.03816 0.00060 0.00270 D13 -0.00095 -0.00604 -0.14822 0.00146 0.00432 A6 A7 A8 A9 A10 A6 0.29993 A7 0.00186 14.46403 A8 0.02944 -14.58962 19.44216 A9 -0.01289 -0.02942 3.69027 5.01801 A10 -0.00002 -0.03763 0.07592 0.07845 0.19291 A11 -0.01785 0.18037 -0.06926 0.85122 0.03093 A12 0.00013 -0.00197 0.01107 0.04024 -0.00630 A13 0.00297 0.00918 -0.08410 -0.27426 -0.00567 A14 -0.00292 0.00261 -0.09076 0.01721 0.00271 D1 -0.00727 -0.00324 -0.33126 -0.09259 0.00087 D2 -0.00683 0.00553 -0.31001 0.02941 0.00052 D3 -0.00508 0.01105 0.05562 0.00213 -0.01906 D4 -0.00678 -0.01119 -0.03864 0.01238 0.00067 D5 -0.02458 0.00422 0.02658 -0.00251 0.00185 D6 -0.00089 -1.70346 1.95198 -0.14008 0.10191 D7 0.01179 1.62720 0.29599 2.02025 -0.07458 D8 0.00981 0.24811 -0.12896 0.04311 0.01038 D9 0.00207 -0.08946 0.18341 0.01324 -0.00057 D10 -0.00035 -0.01144 1.97605 2.36022 -0.01073 D11 0.00093 -0.04695 0.05337 -0.04521 -0.03058 D12 0.00222 0.01108 -0.03957 -0.34493 -0.00594 D13 0.00462 0.01264 0.08841 0.04127 0.00301 A11 A12 A13 A14 D1 A11 1.36938 A12 0.16810 0.29996 A13 -0.09934 -0.00064 0.29129 A14 0.10160 -0.01782 0.07021 0.28378 D1 0.01124 -0.00019 0.00373 -0.00360 0.24050 D2 -0.11400 0.00078 -0.00072 -0.01011 0.13154 D3 -0.01988 -0.00103 -0.00216 0.00598 0.00308 D4 -0.00554 -0.00014 0.00354 -0.00766 0.00662 D5 0.00601 0.00082 -0.00010 0.00223 0.00651 D6 0.07665 -0.01670 0.04045 0.00829 -0.01892 D7 -0.53885 0.01202 -0.04214 -0.13798 -0.07792 D8 -0.88105 -0.04279 0.08333 -0.15859 0.07962 D9 -0.00461 0.01600 0.00211 0.00096 -0.00919 D10 -0.15849 -0.01704 -0.06929 -0.10295 -0.01755 D11 -0.00270 0.02502 0.00396 -0.00305 0.00419 D12 -0.17350 -0.00038 0.01355 -0.07122 -0.00847 D13 -0.16050 0.00305 0.06189 -0.00015 -0.00032 D2 D3 D4 D5 D6 D2 0.28155 D3 0.00472 0.11610 D4 -0.00481 -0.01380 0.12788 D5 0.02382 -0.02233 -0.01615 0.10086 D6 -0.01844 -0.01483 0.02242 0.01771 3.62310 D7 0.15118 -0.03079 -0.09174 -0.02057 -3.54806 D8 0.34506 0.00536 0.02949 -0.02757 0.58003 D9 -0.01267 0.00325 -0.00629 0.00094 0.36961 D10 0.14455 0.00274 0.01874 -0.01701 0.06736 D11 0.00452 -0.00456 0.00511 -0.00153 0.03710 D12 -0.01282 -0.00594 0.00573 0.00050 -0.01452 D13 0.02369 -0.00164 0.00236 -0.00299 0.02603 D7 D8 D9 D10 D11 D7 5.37423 D8 0.41346 1.83700 D9 -0.33322 -0.13825 0.27585 D10 1.41853 0.99607 0.02795 1.98976 D11 -0.01397 0.03233 0.00436 -0.05765 0.10103 D12 0.03410 0.07776 -0.00983 -0.08422 -0.00692 D13 0.13916 0.28074 0.01024 0.25929 -0.01284 D12 D13 D12 0.21762 D13 -0.07712 0.22917 ANGLE THETA= 75.88056 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 65 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05155 -0.00033 0.00000 -0.00085 -0.00085 2.05070 B2 2.05011 -0.00062 0.00000 -0.00124 -0.00124 2.04887 B3 2.84758 0.00049 0.00000 0.00117 0.00117 2.84875 B4 2.48793 -0.00047 0.00000 -0.00135 -0.00135 2.48658 B5 2.03340 -0.00176 0.00000 -0.00413 -0.00413 2.02927 B6 2.03230 -0.00140 0.00000 -0.00340 -0.00340 2.02890 B7 2.03644 -0.00071 0.00000 -0.00183 -0.00183 2.03461 B8 7.63551 -0.00189 0.00000 -0.00586 -0.00586 7.62965 B9 6.55790 0.00160 0.00000 0.00000 0.00000 6.55790 B10 2.48539 0.00041 0.00000 0.00098 0.00098 2.48637 B11 2.03214 -0.00123 0.00000 -0.00322 -0.00322 2.02892 B12 2.85092 -0.00026 0.00000 -0.00086 -0.00086 2.85007 B13 2.03365 0.00035 0.00000 0.00090 0.00090 2.03455 B14 2.05507 -0.00162 0.00000 -0.00455 -0.00455 2.05052 B15 2.04943 -0.00026 0.00000 -0.00062 -0.00062 2.04881 A1 1.88795 -0.00113 0.00000 -0.00631 -0.00631 1.88164 A2 1.92263 0.00052 0.00000 0.00399 0.00399 1.92662 A3 2.17385 -0.00019 0.00000 0.00009 0.00009 2.17394 A4 2.12386 0.00043 0.00000 0.00117 0.00117 2.12504 A5 2.12459 0.00044 0.00000 0.00205 0.00205 2.12663 A6 2.01712 0.00023 0.00000 0.00122 0.00122 2.01834 A7 1.58842 -0.00275 0.00000 -0.00036 -0.00036 1.58807 A8 1.34598 0.00123 0.00000 0.00042 0.00042 1.34640 A9 1.34626 -0.00061 0.00000 -0.00043 -0.00043 1.34583 A10 1.38448 0.00005 0.00000 -0.00092 -0.00092 1.38356 A11 2.17489 -0.00019 0.00000 -0.00061 -0.00061 2.17428 A12 2.09111 -0.00030 0.00000 -0.00129 -0.00129 2.08982 A13 1.91279 0.00080 0.00000 0.00370 0.00370 1.91649 A14 1.92804 0.00000 0.00000 -0.00076 -0.00076 1.92728 D1 2.09310 -0.00023 0.00000 0.00005 0.00005 2.09315 D2 0.41989 -0.00032 0.00000 -0.00127 -0.00127 0.41862 D3 -0.03002 -0.00051 0.00000 -0.00301 -0.00301 -0.03303 D4 3.09109 0.00057 0.00000 0.00526 0.00526 3.09634 D5 3.08913 0.00011 0.00000 0.00273 0.00273 3.09186 D6 1.12161 0.00061 0.00000 0.00140 0.00140 1.12301 D7 1.15790 -0.00043 0.00000 0.00081 0.00081 1.15871 D8 -0.90928 0.00055 0.00000 -0.00029 -0.00029 -0.90957 D9 1.29480 0.00023 0.00000 0.00102 0.00102 1.29582 D10 1.15995 -0.00016 0.00000 -0.00029 -0.00029 1.15966 D11 -1.93332 0.00016 0.00000 0.00209 0.00209 -1.93123 D12 -3.79732 0.00013 0.00000 0.00195 0.00195 -3.79537 D13 0.41150 0.00055 0.00000 0.00459 0.00459 0.41609 Item Value Threshold Pt 86 Converged? Maximum Force 0.002752 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.006310 0.001800 NO RMS Displacement 0.002512 0.001200 NO Predicted change in energy=-5.447680D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085182( 1) 3 3 H 1 1.084215( 2) 2 107.810( 16) 4 4 C 1 1.507491( 3) 3 110.387( 17) 2 119.929( 30) 0 5 5 C 4 1.315839( 4) 1 124.557( 18) 3 23.985( 31) 0 6 6 H 5 1.073842( 5) 4 121.756( 19) 1 -1.892( 32) 0 7 7 H 5 1.073647( 6) 4 121.847( 20) 1 177.407( 33) 0 8 8 H 4 1.076671( 7) 1 115.642( 21) 5 177.151( 34) 0 9 9 H 5 4.037438( 8) 4 90.990( 22) 1 64.344( 35) 0 10 10 C 5 3.470292( 9) 4 77.143( 23) 1 66.389( 36) 0 11 11 C 10 1.315731( 10) 5 77.110( 24) 4 -52.114( 37) 0 12 12 H 10 1.073658( 11) 5 79.272( 25) 4 74.245( 38) 0 13 13 C 11 1.508190( 12) 10 124.577( 26) 5 66.444( 39) 0 14 14 H 11 1.076638( 13) 10 119.738( 27) 5 -110.651( 40) 0 15 15 H 13 1.085087( 14) 11 109.807( 28) 10 -217.459( 41) 0 16 16 H 13 1.084183( 15) 11 110.425( 29) 10 23.840( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085182 3 1 0 1.032254 0.000000 -0.331624 4 6 0 -0.715622 1.224625 -0.510596 5 6 0 -0.355743 1.910092 -1.574577 6 1 0 0.514351 1.649201 -2.147297 7 1 0 -0.921654 2.753143 -1.923471 8 1 0 -1.603858 1.504421 0.029748 9 1 0 -1.122674 -1.255840 -3.959865 10 6 0 -1.339010 -1.136228 -2.914744 11 6 0 -0.479998 -1.489168 -1.982713 12 1 0 -2.292886 -0.707879 -2.671066 13 6 0 -0.698181 -1.301440 -0.502243 14 1 0 0.473087 -1.903420 -2.264090 15 1 0 -0.293040 -2.149780 0.039602 16 1 0 -1.757798 -1.242601 -0.280425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085182 0.000000 3 H 1.084215 1.752965 0.000000 4 C 1.507491 2.135024 2.141683 0.000000 5 C 2.500859 3.293831 2.668317 1.315839 0.000000 6 H 2.755958 3.665152 2.506941 2.090906 1.073842 7 H 3.482669 4.181057 3.732496 2.091657 1.073647 8 H 2.199210 2.439176 3.056624 1.076671 2.072732 9 H 4.303261 5.318837 4.402837 4.268003 4.037438 10 C 3.402895 4.368451 3.685975 3.426684 3.470292 11 C 2.525702 3.443835 2.688981 3.096339 3.425928 12 H 3.590684 4.457333 4.126819 3.299995 3.436362 13 C 1.559952 2.168207 2.171926 2.526139 3.403102 14 H 2.995483 3.881294 2.769494 3.777887 3.962986 15 H 2.170022 2.408457 2.552600 3.444982 4.369446 16 H 2.170841 2.549273 3.054679 2.688180 3.685113 6 7 8 9 10 6 H 0.000000 7 H 1.825075 0.000000 8 H 3.040937 2.416562 0.000000 9 H 3.795328 4.501027 4.875201 0.000000 10 C 3.432570 4.035346 3.963988 1.073958 0.000000 11 C 3.296237 4.265650 3.778178 2.092033 1.315731 12 H 3.702802 3.797084 3.558571 1.825009 1.073658 13 C 3.589251 4.302263 2.996017 3.483880 2.501623 14 H 3.554780 4.872874 4.603126 2.416913 2.072590 15 H 4.457203 5.318595 3.882205 4.181286 3.293857 16 H 4.124365 4.400534 2.768760 3.733876 2.669520 11 12 13 14 15 11 C 0.000000 12 H 2.090647 0.000000 13 C 1.508190 2.756663 0.000000 14 H 1.076638 3.040650 2.199626 0.000000 15 H 2.135677 3.664175 1.085087 2.440213 0.000000 16 H 2.142744 2.507471 1.084183 3.057525 1.752400 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8103 H2-C1-C4=109.7981 H3-C1-C4=110.3871 C1-C4-C5=124.5573 C4-C5-H6=121.7556 C4-C5-H7=121.8471 H6-C5-H7=116.3939 C1-C4-H8=115.6423 C5-C4-H8=119.7397 C4-C5-H9= 90.9896 H6-C5-H9= 69.4095 H7-C5-H9=108.8819 C4-C5-C10= 77.143 H6-C5-C10= 79.0673 H7-C5-C10=114.4847 H9-C5-C10= 13.9945 C5-C10-C11= 77.1104 C5-C10-H12= 79.2723 C11-C10-H12=121.7549 C10-C11-C13=124.5772 C10-C11-H14=119.738 C13-C11-H14=115.6264 C11-C13-H15=109.8068 C11-C13-H16=110.4248 H15-C13-H16=107.7687 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740024 1.148694 -0.247757 2 1 0 -1.203652 2.088353 0.034573 3 1 0 -0.752298 1.084833 -1.330020 4 6 0 -1.507212 -0.000570 0.354856 5 6 0 -1.717584 -1.153188 -0.244017 6 1 0 -1.370017 -1.343222 -1.242126 7 1 0 -2.235915 -1.957949 0.242202 8 1 0 -1.855099 0.148979 1.362740 9 1 0 2.239113 -1.956584 -0.240884 10 6 0 1.718202 -1.152359 0.244151 11 6 0 1.506623 -0.000312 -0.355156 12 1 0 1.374377 -1.340895 1.243641 13 6 0 0.739247 1.149760 0.247428 14 1 0 1.854100 0.149050 -1.363174 15 1 0 1.203837 2.089205 -0.033664 16 1 0 0.750045 1.086082 1.329685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9247217 2.8107461 2.0256076 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8222401196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689680775 A.U. after 9 cycles Convg = 0.6322D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461956 -0.000068353 -0.000310190 2 1 0.000269122 0.000018921 0.000026932 3 1 -0.000023979 -0.000084905 0.000023665 4 6 0.000073753 0.000443754 0.000042072 5 6 0.000081197 0.001315846 0.001017255 6 1 0.000031328 0.000381498 0.000218220 7 1 0.000224352 0.000226914 0.000180121 8 1 -0.000004103 0.000012150 -0.000008237 9 1 -0.000105377 -0.000136424 0.000228790 10 6 -0.000148266 -0.002063414 -0.000764939 11 6 -0.000176245 -0.000462766 0.000091427 12 1 -0.000065958 -0.000152453 -0.000144653 13 6 -0.000630058 0.000500218 -0.000684372 14 1 0.000053386 0.000048297 -0.000001034 15 1 -0.000003348 0.000048991 0.000164919 16 1 -0.000037760 -0.000028273 -0.000079977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063414 RMS 0.000458932 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000027( 1) 3 H 1 -0.000030( 2) 2 -0.000552( 16) 4 C 1 0.000357( 3) 3 -0.000099( 17) 2 -0.000037( 30) 0 5 C 4 -0.000563( 4) 1 -0.001976( 18) 3 -0.000523( 31) 0 6 H 5 -0.000184( 5) 4 0.000304( 19) 1 -0.000641( 32) 0 7 H 5 0.000001( 6) 4 0.000079( 20) 1 0.000628( 33) 0 8 H 4 0.000002( 7) 1 0.000031( 21) 5 -0.000001( 34) 0 9 H 5 -0.000008( 8) 4 -0.002173( 22) 1 0.000228( 35) 0 10 C 5 0.002685( 9) 4 0.001921( 23) 1 -0.000157( 36) 0 11 C 10 -0.000908( 10) 5 -0.001427( 24) 4 0.003213( 37) 0 12 H 10 -0.000035( 11) 5 0.000417( 25) 4 0.000142( 38) 0 13 C 11 -0.000426( 12) 10 -0.003046( 26) 5 -0.000559( 39) 0 14 H 11 0.000029( 13) 10 0.000016( 27) 5 0.000116( 40) 0 15 H 13 0.000043( 14) 11 0.000336( 28) 10 0.000061( 41) 0 16 H 13 0.000019( 15) 11 -0.000182( 29) 10 0.000037( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003213193 RMS 0.001033904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 86 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37165 B2 0.00340 0.36710 B3 0.01731 0.00566 0.47226 B4 0.00974 -0.01105 0.09373 0.78082 B5 -0.00125 -0.00290 -0.00003 -0.00287 0.39328 B6 0.00197 -0.00012 0.00746 0.00955 0.00391 B7 0.00125 -0.00096 0.00577 0.00268 -0.00012 B8 -0.00197 -0.00409 0.01098 0.00199 -0.00215 B9 0.01207 0.01597 -0.06186 -0.05853 -0.00494 B10 -0.00076 0.00086 -0.02432 0.01201 0.00439 B11 0.00443 0.00220 0.00838 0.00448 0.00187 B12 -0.00919 0.00779 0.01974 -0.01827 0.00071 B13 0.00115 -0.00053 -0.00362 0.00104 -0.00050 B14 0.01587 0.00694 0.00663 0.00000 0.00522 B15 -0.00027 -0.00023 0.00489 -0.00484 0.00176 A1 0.00342 0.02079 -0.05187 -0.04247 -0.00356 A2 -0.00609 0.01081 0.00191 0.01098 0.00200 A3 0.03221 -0.03350 0.12570 0.24657 -0.02682 A4 0.00418 -0.00037 -0.01114 0.01096 0.00193 A5 0.00686 0.00011 0.01246 0.01108 -0.01865 A6 0.00090 0.00387 0.04338 -0.03978 -0.00590 A7 -0.00531 -0.02110 0.01818 -0.02603 -0.01754 A8 0.05181 0.00787 -0.10612 0.06739 -0.01621 A9 0.02026 0.03195 -0.33581 -0.27050 0.01327 A10 -0.00011 0.00704 0.00842 0.00553 0.00424 A11 0.00443 -0.01078 -0.13823 -0.01103 0.00532 A12 0.00010 -0.00103 -0.00378 -0.00326 0.00155 A13 0.00100 -0.00199 0.04162 0.02548 0.00045 A14 -0.00471 -0.00088 -0.02143 -0.00030 -0.00106 D1 -0.00006 0.00200 0.02858 -0.03877 0.00169 D2 -0.01371 0.01356 -0.00393 -0.07596 0.00054 D3 -0.00539 -0.00083 -0.01274 0.00301 0.00169 D4 0.00264 0.00047 0.00148 -0.00161 0.00293 D5 0.00166 -0.00242 -0.00357 0.01266 -0.00190 D6 -0.01776 -0.00334 0.01821 0.02421 0.00831 D7 0.03545 0.02738 0.01322 -0.10230 -0.02774 D8 -0.01092 0.03747 0.09406 -0.19050 0.00832 D9 -0.00025 0.00092 0.00700 0.01207 0.00235 D10 0.00885 0.02752 -0.11635 -0.24982 0.00742 D11 -0.00074 0.00035 0.00877 0.00341 0.00092 D12 0.00492 0.00444 0.07032 0.04899 0.00508 D13 0.00092 0.00067 0.00876 -0.04006 -0.00340 B6 B7 B8 B9 B10 B6 0.39416 B7 0.00191 0.38825 B8 0.00292 -0.00149 0.17445 B9 -0.00373 0.00271 -0.11555 0.38755 B10 0.00788 0.00423 0.00592 -0.03607 0.75945 B11 0.00046 0.00157 0.00611 -0.00783 0.00450 B12 -0.00276 0.00264 0.00027 -0.07489 0.07866 B13 0.00022 -0.00147 -0.00251 0.00192 0.00815 B14 0.00021 0.00231 0.00369 0.00783 -0.00105 B15 -0.00039 0.00062 0.00234 0.00664 -0.00358 A1 -0.00197 0.00164 -0.00438 -0.01475 0.01797 A2 -0.00407 0.00538 -0.00220 0.00165 -0.00024 A3 0.01006 -0.02890 -0.00255 -0.03199 0.05402 A4 -0.01999 0.00368 0.00025 -0.00673 -0.01304 A5 0.00303 -0.00217 0.00033 -0.00335 -0.01740 A6 0.00038 0.00051 0.00093 -0.00136 -0.00801 A7 0.02227 0.00869 1.32747 -0.79238 0.06145 A8 -0.02458 -0.02202 -1.31581 1.68633 -0.23191 A9 0.01431 0.00972 0.04789 0.92904 0.07705 A10 -0.00468 -0.00015 -0.00069 0.03413 -0.01247 A11 0.00130 0.00503 0.01335 -0.00527 0.32388 A12 -0.00045 0.00106 -0.00118 0.00839 0.04165 A13 0.00162 0.00000 0.00052 -0.03318 -0.02470 A14 0.00022 -0.00097 -0.00065 -0.02216 0.03161 D1 0.00171 0.00167 0.00276 -0.03644 0.03537 D2 0.00336 0.00221 0.00026 0.01726 -0.00739 D3 0.00088 -0.00289 0.00135 -0.01243 -0.00624 D4 0.00087 0.00228 0.00286 0.00844 0.00564 D5 -0.00289 0.00400 -0.00059 0.00059 0.00138 D6 0.01827 0.00757 -0.18011 0.11404 0.08111 D7 -0.00841 -0.00823 0.18630 0.39961 -0.30435 D8 0.00461 0.00745 0.01928 0.13738 -0.22478 D9 0.00354 0.00046 0.00050 -0.00066 0.03719 D10 0.00909 0.00923 0.03433 0.51042 -0.07947 D11 -0.00028 0.00031 0.00661 -0.00895 -0.00563 D12 0.00270 0.00145 0.00442 -0.03266 -0.05536 D13 0.00096 0.00037 -0.00008 0.04338 -0.03090 B11 B12 B13 B14 B15 B11 0.39229 B12 -0.00688 0.48394 B13 -0.00112 0.00946 0.38660 B14 -0.00157 -0.00985 0.00073 0.38138 B15 -0.00192 0.00638 -0.00013 0.00121 0.37055 A1 -0.00020 0.05706 -0.00098 -0.00208 0.00024 A2 -0.00165 0.00556 -0.00001 -0.00685 -0.00032 A3 0.01016 -0.14395 0.00455 0.01739 -0.00898 A4 0.00142 0.00399 -0.00357 0.00366 -0.00227 A5 -0.00064 -0.00404 -0.00269 0.00361 0.00065 A6 -0.00025 -0.00570 -0.00059 0.00021 0.00175 A7 0.06517 0.03018 0.02259 0.07857 0.00775 A8 -0.04991 -0.39359 -0.01805 -0.03462 0.02517 A9 0.00334 -0.16620 -0.01060 0.06951 0.01258 A10 -0.00932 0.01363 -0.00285 -0.00631 0.00146 A11 -0.00775 0.04608 -0.02284 0.02978 -0.03260 A12 0.00368 -0.04226 0.00189 0.00082 -0.00414 A13 0.00002 0.04870 -0.00017 0.00026 -0.00978 A14 0.00359 0.05430 0.00396 -0.01222 -0.00023 D1 0.00014 0.04915 0.00095 0.00465 0.00066 D2 -0.00111 0.04975 -0.00010 0.00216 0.00148 D3 -0.00369 0.00092 0.00034 -0.01251 -0.00107 D4 0.00594 0.00486 -0.00183 0.01260 -0.00100 D5 0.00062 -0.00705 -0.00104 -0.00068 -0.00063 D6 -0.07772 0.01413 0.00203 0.02064 -0.00121 D7 0.09049 -0.15616 -0.00006 0.00555 0.02894 D8 -0.02341 0.07843 -0.00825 -0.01627 0.03108 D9 -0.00389 -0.01835 0.00450 0.00157 -0.00105 D10 0.00046 -0.02147 0.00398 0.02361 0.03314 D11 0.00126 -0.00409 -0.00519 -0.00101 0.00133 D12 0.00138 -0.01835 0.00352 0.00334 0.01419 D13 -0.00197 0.00270 -0.00173 -0.01214 -0.00311 A1 A2 A3 A4 A5 A1 0.27842 A2 0.08920 0.30920 A3 -0.14442 0.10142 1.28416 A4 -0.00036 0.00273 -0.03881 0.26248 A5 -0.00150 -0.00061 0.00840 0.08819 0.25440 A6 -0.00001 0.02917 0.14575 -0.02193 0.00581 A7 -0.03968 0.01049 -0.03673 0.03801 0.03862 A8 -0.22667 0.05591 0.76026 -0.06132 -0.05235 A9 -0.05962 -0.06096 0.07402 -0.00925 -0.01375 A10 -0.00363 -0.00431 0.03787 -0.00096 0.00660 A11 0.00703 0.05492 0.41512 0.00023 -0.00748 A12 0.00326 -0.00034 0.00449 0.00098 0.00174 A13 -0.00745 -0.00767 -0.00590 -0.00258 -0.00108 A14 0.00148 0.01235 0.06586 -0.00133 -0.00485 D1 -0.00698 -0.08418 -0.14583 -0.00270 0.00543 D2 0.07733 -0.06863 -0.31892 -0.00150 -0.00116 D3 -0.00338 -0.01018 -0.00228 0.00449 -0.02256 D4 -0.00278 -0.00069 -0.02201 0.03623 0.00253 D5 -0.00370 -0.00285 0.00089 -0.00462 0.00540 D6 -0.02293 -0.00874 0.10326 -0.00642 -0.01402 D7 -0.05228 -0.05885 -0.27781 -0.03861 0.01134 D8 0.05926 -0.16144 -0.85887 0.00653 0.01659 D9 -0.00005 0.00918 0.01689 -0.00394 -0.00594 D10 -0.00821 -0.11186 -0.48053 -0.00822 0.00495 D11 -0.00330 -0.00506 -0.00079 0.00249 0.00355 D12 -0.00629 -0.00584 0.03600 -0.00065 0.00096 D13 0.00168 -0.00622 -0.14881 -0.00019 0.00198 A6 A7 A8 A9 A10 A6 0.29963 A7 0.00959 14.28990 A8 0.02253 -14.46144 19.38262 A9 -0.01491 0.05258 3.58334 5.04170 A10 0.00043 -0.05315 0.09401 0.07683 0.19281 A11 -0.01730 0.17402 -0.07247 0.86475 0.02885 A12 0.00019 -0.00227 0.01011 0.04196 -0.00655 A13 0.00244 0.02059 -0.09190 -0.28043 -0.00454 A14 -0.00278 -0.00148 -0.08669 0.01771 0.00255 D1 -0.00753 0.00827 -0.34718 -0.08806 0.00047 D2 -0.00659 0.00230 -0.31055 0.03483 -0.00033 D3 -0.00363 -0.03663 0.10989 -0.00105 -0.01964 D4 -0.00829 0.03828 -0.09488 0.01560 0.00127 D5 -0.02441 -0.00258 0.03548 -0.00451 0.00199 D6 -0.00336 -1.64365 1.90246 -0.16090 0.10619 D7 0.01299 1.60266 0.31076 2.03621 -0.07739 D8 0.00810 0.30225 -0.18868 0.04419 0.01140 D9 0.00122 -0.06336 0.15530 0.01286 0.00004 D10 -0.00225 0.05359 1.89990 2.36743 -0.01036 D11 0.00094 -0.04850 0.05621 -0.04675 -0.03039 D12 0.00130 0.04134 -0.07392 -0.34302 -0.00556 D13 0.00399 0.02854 0.07438 0.03689 0.00399 A11 A12 A13 A14 D1 A11 1.37093 A12 0.16836 0.30000 A13 -0.09906 -0.00064 0.29055 A14 0.10121 -0.01787 0.07050 0.28371 D1 0.01335 0.00008 0.00285 -0.00356 0.24134 D2 -0.11346 0.00087 -0.00056 -0.01028 0.13237 D3 -0.02596 -0.00176 0.00129 0.00545 0.00214 D4 0.00075 0.00061 -0.00004 -0.00710 0.00759 D5 0.00488 0.00068 0.00042 0.00219 0.00613 D6 0.08007 -0.01641 0.03644 0.00953 -0.02170 D7 -0.53900 0.01209 -0.04059 -0.13865 -0.07559 D8 -0.87458 -0.04202 0.07945 -0.15792 0.08029 D9 -0.00164 0.01635 0.00025 0.00130 -0.00901 D10 -0.14972 -0.01597 -0.07403 -0.10229 -0.01580 D11 -0.00314 0.02496 0.00409 -0.00304 0.00393 D12 -0.16966 0.00008 0.01136 -0.07088 -0.00789 D13 -0.15939 0.00315 0.06081 0.00015 -0.00087 D2 D3 D4 D5 D6 D2 0.28173 D3 0.00223 0.11359 D4 -0.00223 -0.01117 0.12511 D5 0.02337 -0.02205 -0.01643 0.10103 D6 -0.01687 -0.00147 0.00855 0.01944 3.60341 D7 0.15100 -0.03933 -0.08289 -0.02190 -3.53912 D8 0.34773 0.00925 0.02542 -0.02768 0.56456 D9 -0.01144 0.00550 -0.00864 0.00097 0.36205 D10 0.14812 0.00498 0.01637 -0.01763 0.04948 D11 0.00435 -0.00405 0.00459 -0.00141 0.03737 D12 -0.01125 -0.00430 0.00401 0.00033 -0.02300 D13 0.02417 0.00144 -0.00084 -0.00263 0.02093 D7 D8 D9 D10 D11 D7 5.37108 D8 0.42297 1.83151 D9 -0.32870 -0.14128 0.27422 D10 1.43037 0.99200 0.02544 1.98846 D11 -0.01435 0.03184 0.00416 -0.05845 0.10110 D12 0.03951 0.07525 -0.01127 -0.08571 -0.00724 D13 0.14162 0.27712 0.00845 0.25524 -0.01281 D12 D13 D12 0.21655 D13 -0.07908 0.22788 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 131.83007 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 65 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05070 0.00006 -0.00005 0.00015 0.00010 2.05080 B2 2.04887 -0.00006 -0.00008 -0.00008 -0.00016 2.04870 B3 2.84875 0.00012 0.00008 0.00033 0.00041 2.84916 B4 2.48658 -0.00002 -0.00009 0.00006 -0.00003 2.48655 B5 2.02927 -0.00008 -0.00026 0.00004 -0.00023 2.02904 B6 2.02890 -0.00002 -0.00022 0.00015 -0.00007 2.02883 B7 2.03461 0.00001 -0.00012 0.00012 0.00000 2.03462 B8 7.62965 -0.00017 -0.00059 -0.00036 -0.00095 7.62870 B9 6.55790 -0.00001 -0.00020 -0.00013 -0.00033 6.55757 B10 2.48637 0.00001 0.00006 -0.00009 -0.00002 2.48635 B11 2.02892 0.00007 -0.00020 0.00033 0.00013 2.02905 B12 2.85007 -0.00008 -0.00006 -0.00031 -0.00037 2.84970 B13 2.03455 0.00001 0.00006 -0.00002 0.00004 2.03459 B14 2.05052 0.00016 -0.00029 0.00058 0.00029 2.05081 B15 2.04881 -0.00001 -0.00004 0.00000 -0.00004 2.04877 A1 1.88164 -0.00011 -0.00041 -0.00018 -0.00059 1.88105 A2 1.92662 0.00002 0.00026 0.00002 0.00028 1.92689 A3 2.17394 0.00002 0.00000 0.00013 0.00014 2.17407 A4 2.12504 0.00005 0.00007 0.00002 0.00010 2.12513 A5 2.12663 0.00010 0.00013 0.00032 0.00045 2.12708 A6 2.01834 0.00001 0.00008 -0.00011 -0.00003 2.01831 A7 1.58807 -0.00014 0.00002 -0.00010 -0.00008 1.58799 A8 1.34640 0.00004 0.00006 -0.00011 -0.00005 1.34635 A9 1.34583 0.00003 0.00001 0.00026 0.00027 1.34610 A10 1.38356 -0.00005 -0.00008 -0.00038 -0.00047 1.38310 A11 2.17428 0.00003 -0.00004 0.00013 0.00009 2.17437 A12 2.08982 -0.00003 -0.00008 -0.00009 -0.00017 2.08965 A13 1.91649 0.00004 0.00024 -0.00010 0.00014 1.91663 A14 1.92728 0.00001 -0.00005 0.00023 0.00018 1.92746 D1 2.09315 0.00002 0.00001 0.00014 0.00015 2.09330 D2 0.41862 0.00002 -0.00004 0.00019 0.00016 0.41878 D3 -0.03303 -0.00015 -0.00021 -0.00114 -0.00135 -0.03438 D4 3.09634 0.00016 0.00035 0.00094 0.00129 3.09763 D5 3.09186 -0.00002 0.00016 -0.00038 -0.00022 3.09164 D6 1.12301 0.00005 0.00009 -0.00015 -0.00006 1.12295 D7 1.15871 -0.00002 0.00005 -0.00009 -0.00004 1.15866 D8 -0.90957 0.00005 -0.00002 0.00028 0.00026 -0.90931 D9 1.29582 0.00007 0.00007 0.00056 0.00063 1.29645 D10 1.15966 0.00002 -0.00002 -0.00014 -0.00017 1.15950 D11 -1.93123 0.00000 0.00013 -0.00017 -0.00003 -1.93126 D12 -3.79537 0.00010 0.00018 0.00076 0.00094 -3.79443 D13 0.41609 0.00005 0.00034 0.00030 0.00064 0.41673 Item Value Threshold Pt 86 Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in energy=-6.491146D-07 Optimization completed. -- Optimized point # 86 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0852 -DE/DX = 0.0 ! ! B2 1.0841 -DE/DX = 0.0 ! ! B3 1.5077 -DE/DX = 0.0004 ! ! B4 1.3158 -DE/DX = -0.0006 ! ! B5 1.0737 -DE/DX = -0.0002 ! ! B6 1.0736 -DE/DX = 0.0 ! ! B7 1.0767 -DE/DX = 0.0 ! ! B8 4.0369 -DE/DX = 0.0 ! ! B9 3.4701 -DE/DX = 0.0027 ! ! B10 1.3157 -DE/DX = -0.0009 ! ! B11 1.0737 -DE/DX = 0.0 ! ! B12 1.508 -DE/DX = -0.0004 ! ! B13 1.0767 -DE/DX = 0.0 ! ! B14 1.0852 -DE/DX = 0.0 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.7765 -DE/DX = -0.0006 ! ! A2 110.4029 -DE/DX = -0.0001 ! ! A3 124.5652 -DE/DX = -0.002 ! ! A4 121.7612 -DE/DX = 0.0003 ! ! A5 121.8729 -DE/DX = 0.0001 ! ! A6 115.6408 -DE/DX = 0.0 ! ! A7 90.9849 -DE/DX = -0.0022 ! ! A8 77.1401 -DE/DX = 0.0019 ! ! A9 77.1257 -DE/DX = -0.0014 ! ! A10 79.2457 -DE/DX = 0.0004 ! ! A11 124.5823 -DE/DX = -0.003 ! ! A12 119.7281 -DE/DX = 0.0 ! ! A13 109.8148 -DE/DX = 0.0003 ! ! A14 110.4353 -DE/DX = -0.0002 ! ! D1 119.9373 -DE/DX = 0.0 ! ! D2 23.9941 -DE/DX = -0.0005 ! ! D3 -1.9696 -DE/DX = -0.0006 ! ! D4 177.4812 -DE/DX = 0.0006 ! ! D5 177.1381 -DE/DX = 0.0 ! ! D6 64.3402 -DE/DX = 0.0002 ! ! D7 66.3865 -DE/DX = -0.0002 ! ! D8 -52.0994 -DE/DX = 0.0032 ! ! D9 74.281 -DE/DX = 0.0001 ! ! D10 66.4343 -DE/DX = -0.0006 ! ! D11 -110.6531 -DE/DX = 0.0001 ! ! D12 -217.405 -DE/DX = 0.0001 ! ! D13 23.8768 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.15365 NET REACTION COORDINATE UP TO THIS POINT = 8.56655 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.087660( 1) 3 3 H 1 1.080682( 2) 2 107.131( 16) 4 4 C 1 1.509736( 3) 3 110.662( 17) 2 119.891( 30) 0 5 5 C 4 1.314557( 4) 1 124.616( 18) 3 23.803( 31) 0 6 6 H 5 1.068370( 5) 4 121.947( 19) 1 -2.573( 32) 0 7 7 H 5 1.071153( 6) 4 122.206( 20) 1 178.205( 33) 0 8 8 H 4 1.076497( 7) 1 115.680( 21) 5 177.219( 34) 0 9 9 H 5 4.042268( 8) 4 90.598( 22) 1 64.417( 35) 0 10 10 C 5 3.483933( 9) 4 76.961( 23) 1 66.415( 36) 0 11 11 C 10 1.316304( 10) 5 76.877( 24) 4 -51.989( 37) 0 12 12 H 10 1.075479( 11) 5 79.250( 25) 4 74.547( 38) 0 13 13 C 11 1.505632( 12) 10 124.642( 26) 5 66.423( 39) 0 14 14 H 11 1.077984( 13) 10 119.542( 27) 5 -110.531( 40) 0 15 15 H 13 1.090957( 14) 11 110.081( 28) 10 -217.399( 41) 0 16 16 H 13 1.083105( 15) 11 110.465( 29) 10 23.931( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.087660 3 1 0 1.032734 0.000000 -0.318330 4 6 0 -0.716439 1.224721 -0.515826 5 6 0 -0.348524 1.915719 -1.571867 6 1 0 0.530210 1.672368 -2.128663 7 1 0 -0.902407 2.763608 -1.920671 8 1 0 -1.611784 1.499554 0.014899 9 1 0 -1.084376 -1.261711 -3.959836 10 6 0 -1.307456 -1.145652 -2.930636 11 6 0 -0.457281 -1.490755 -1.986834 12 1 0 -2.267410 -0.718736 -2.700663 13 6 0 -0.692732 -1.301410 -0.511829 14 1 0 0.502978 -1.897782 -2.259381 15 1 0 -0.286816 -2.147871 0.043979 16 1 0 -1.753936 -1.250293 -0.301236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087660 0.000000 3 H 1.080682 1.744520 0.000000 4 C 1.509736 2.141120 2.144424 0.000000 5 C 2.502442 3.296139 2.673800 1.314557 0.000000 6 H 2.758467 3.663696 2.515283 2.087046 1.068370 7 H 3.484372 4.183531 3.734943 2.091972 1.071153 8 H 2.201529 2.448943 3.058297 1.076497 2.070470 9 H 4.295124 5.314603 4.397117 4.263675 4.042268 10 C 3.407431 4.378203 3.689600 3.435007 3.483933 11 C 2.525661 3.447313 2.688197 3.099167 3.433379 12 H 3.598793 4.473156 4.133164 3.309992 3.449153 13 C 1.560614 2.175296 2.169872 2.526246 3.404714 14 H 2.993219 3.880366 2.765844 3.778489 3.967432 15 H 2.167383 2.405179 2.546730 3.445626 4.373503 16 H 2.174918 2.562920 3.054351 2.692238 3.689623 6 7 8 9 10 6 H 0.000000 7 H 1.812859 0.000000 8 H 3.035270 2.418157 0.000000 9 H 3.816923 4.516027 4.868394 0.000000 10 C 3.458528 4.057882 3.970630 1.059475 0.000000 11 C 3.316715 4.278098 3.779121 2.082894 1.316304 12 H 3.724411 3.820777 3.567202 1.811052 1.075479 13 C 3.599041 4.307340 2.994578 3.470405 2.500554 14 H 3.572646 4.880408 4.602875 2.411603 2.072186 15 H 4.470138 5.325546 3.880734 4.177549 3.300679 16 H 4.135065 4.411244 2.771607 3.719381 2.669089 11 12 13 14 15 11 C 0.000000 12 H 2.093355 0.000000 13 C 1.505632 2.758643 0.000000 14 H 1.077984 3.043013 2.199844 0.000000 15 H 2.141275 3.673995 1.090957 2.447812 0.000000 16 H 2.140182 2.510669 1.083105 3.057325 1.754213 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.1314 H2-C1-C4=109.9784 H3-C1-C4=110.6616 C1-C4-C5=124.6162 C4-C5-H6=121.9474 C4-C5-H7=122.2058 H6-C5-H7=115.8426 C1-C4-H8=115.6803 C5-C4-H8=119.6459 C4-C5-H9= 90.5981 H6-C5-H9= 70.2939 H7-C5-H9=109.6159 C4-C5-C10= 76.9608 H6-C5-C10= 79.8037 H7-C5-C10=115.2287 H9-C5-C10= 13.7805 C5-C10-C11= 76.8772 C5-C10-H12= 79.2498 C11-C10-H12=121.8201 C10-C11-C13=124.6422 C10-C11-H14=119.5417 C13-C11-H14=115.7518 C11-C13-H15=110.0809 C11-C13-H16=110.4649 H15-C13-H16=107.5844 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738068 1.149168 -0.247370 2 1 0 -1.203761 2.093087 0.026769 3 1 0 -0.749054 1.090319 -1.326393 4 6 0 -1.507953 -0.000477 0.356696 5 6 0 -1.724900 -1.150473 -0.242057 6 1 0 -1.394661 -1.339177 -1.240429 7 1 0 -2.253203 -1.951361 0.234222 8 1 0 -1.852754 0.147938 1.365622 9 1 0 2.237947 -1.947823 -0.239125 10 6 0 1.725530 -1.153831 0.239931 11 6 0 1.508148 -0.000472 -0.356026 12 1 0 1.382997 -1.348467 1.240653 13 6 0 0.741222 1.144822 0.249821 14 1 0 1.851117 0.148329 -1.367104 15 1 0 1.200721 2.093565 -0.031131 16 1 0 0.756780 1.081175 1.330943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9330762 2.7978973 2.0202507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7586340885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689503446 A.U. after 10 cycles Convg = 0.3361D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002266797 0.000943991 0.001243329 2 1 -0.001261681 -0.000147461 -0.001630589 3 1 0.002116495 0.000281402 -0.001902473 4 6 0.000190095 -0.000813913 0.001696984 5 6 0.000147165 0.003091344 0.002522018 6 1 0.003343955 -0.001682436 -0.002004027 7 1 -0.002007598 0.001156737 -0.000127385 8 1 -0.000113581 -0.000283371 0.000212354 9 1 0.002836370 -0.001708193 -0.010548176 10 6 -0.003712006 0.000226441 0.010254734 11 6 0.000625594 -0.000623963 -0.001893833 12 1 0.000981395 -0.000896154 0.000330405 13 6 0.002160822 -0.002654653 0.003865254 14 1 -0.000764521 0.000202957 0.000487807 15 1 -0.001662311 0.002295737 -0.002668167 16 1 -0.000613398 0.000611534 0.000161766 ------------------------------------------------------------------- Cartesian Forces: Max 0.010548176 RMS 0.002715708 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001631( 1) 3 H 1 0.002583( 2) 2 0.002593( 16) 4 C 1 -0.002327( 3) 3 -0.000499( 17) 2 0.000290( 30) 0 5 C 4 0.000078( 4) 1 -0.003569( 18) 3 0.000536( 31) 0 6 H 5 0.004178( 5) 4 -0.001307( 19) 1 0.000671( 32) 0 7 H 5 0.001995( 6) 4 -0.002189( 20) 1 -0.000830( 33) 0 8 H 4 0.000127( 7) 1 -0.000685( 21) 5 -0.000172( 34) 0 9 H 5 0.007058( 8) 4 0.063375( 22) 1 -0.014459( 35) 0 10 C 5 -0.002552( 9) 4 -0.068216( 23) 1 0.011652( 36) 0 11 C 10 -0.000154( 10) 5 0.002929( 24) 4 0.000862( 37) 0 12 H 10 -0.001161( 11) 5 0.000356( 25) 4 -0.001407( 38) 0 13 C 11 0.001381( 12) 10 0.001302( 26) 5 -0.000795( 39) 0 14 H 11 -0.000881( 13) 10 0.000555( 27) 5 -0.000204( 40) 0 15 H 13 -0.003759( 14) 11 -0.001700( 28) 10 -0.001132( 41) 0 16 H 13 0.000661( 15) 11 0.000219( 29) 10 -0.001098( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.068216207 RMS 0.014779021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 87 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37165 B2 0.00340 0.36710 B3 0.01731 0.00566 0.47226 B4 0.00974 -0.01105 0.09373 0.78082 B5 -0.00125 -0.00290 -0.00003 -0.00287 0.39328 B6 0.00197 -0.00012 0.00746 0.00955 0.00391 B7 0.00125 -0.00096 0.00577 0.00268 -0.00012 B8 -0.00197 -0.00409 0.01098 0.00199 -0.00215 B9 0.01207 0.01597 -0.06186 -0.05853 -0.00494 B10 -0.00076 0.00086 -0.02432 0.01201 0.00439 B11 0.00443 0.00220 0.00838 0.00448 0.00187 B12 -0.00919 0.00779 0.01974 -0.01827 0.00071 B13 0.00115 -0.00053 -0.00362 0.00104 -0.00050 B14 0.01587 0.00694 0.00663 0.00000 0.00522 B15 -0.00027 -0.00023 0.00489 -0.00484 0.00176 A1 0.00342 0.02079 -0.05187 -0.04247 -0.00356 A2 -0.00609 0.01081 0.00191 0.01098 0.00200 A3 0.03221 -0.03350 0.12570 0.24657 -0.02682 A4 0.00418 -0.00037 -0.01114 0.01096 0.00193 A5 0.00686 0.00011 0.01246 0.01108 -0.01865 A6 0.00090 0.00387 0.04338 -0.03978 -0.00590 A7 -0.00531 -0.02110 0.01818 -0.02603 -0.01754 A8 0.05181 0.00787 -0.10612 0.06739 -0.01621 A9 0.02026 0.03195 -0.33581 -0.27050 0.01327 A10 -0.00011 0.00704 0.00842 0.00553 0.00424 A11 0.00443 -0.01078 -0.13823 -0.01103 0.00532 A12 0.00010 -0.00103 -0.00378 -0.00326 0.00155 A13 0.00100 -0.00199 0.04162 0.02548 0.00045 A14 -0.00471 -0.00088 -0.02143 -0.00030 -0.00106 D1 -0.00006 0.00200 0.02858 -0.03877 0.00169 D2 -0.01371 0.01356 -0.00393 -0.07596 0.00054 D3 -0.00539 -0.00083 -0.01274 0.00301 0.00169 D4 0.00264 0.00047 0.00148 -0.00161 0.00293 D5 0.00166 -0.00242 -0.00357 0.01266 -0.00190 D6 -0.01776 -0.00334 0.01821 0.02421 0.00831 D7 0.03545 0.02738 0.01322 -0.10230 -0.02774 D8 -0.01092 0.03747 0.09406 -0.19050 0.00832 D9 -0.00025 0.00092 0.00700 0.01207 0.00235 D10 0.00885 0.02752 -0.11635 -0.24982 0.00742 D11 -0.00074 0.00035 0.00877 0.00341 0.00092 D12 0.00492 0.00444 0.07032 0.04899 0.00508 D13 0.00092 0.00067 0.00876 -0.04006 -0.00340 B6 B7 B8 B9 B10 B6 0.39416 B7 0.00191 0.38825 B8 0.00292 -0.00149 0.17445 B9 -0.00373 0.00271 -0.11555 0.38755 B10 0.00788 0.00423 0.00592 -0.03607 0.75945 B11 0.00046 0.00157 0.00611 -0.00783 0.00450 B12 -0.00276 0.00264 0.00027 -0.07489 0.07866 B13 0.00022 -0.00147 -0.00251 0.00192 0.00815 B14 0.00021 0.00231 0.00369 0.00783 -0.00105 B15 -0.00039 0.00062 0.00234 0.00664 -0.00358 A1 -0.00197 0.00164 -0.00438 -0.01475 0.01797 A2 -0.00407 0.00538 -0.00220 0.00165 -0.00024 A3 0.01006 -0.02890 -0.00255 -0.03199 0.05402 A4 -0.01999 0.00368 0.00025 -0.00673 -0.01304 A5 0.00303 -0.00217 0.00033 -0.00335 -0.01740 A6 0.00038 0.00051 0.00093 -0.00136 -0.00801 A7 0.02227 0.00869 1.32747 -0.79238 0.06145 A8 -0.02458 -0.02202 -1.31581 1.68633 -0.23191 A9 0.01431 0.00972 0.04789 0.92904 0.07705 A10 -0.00468 -0.00015 -0.00069 0.03413 -0.01247 A11 0.00130 0.00503 0.01335 -0.00527 0.32388 A12 -0.00045 0.00106 -0.00118 0.00839 0.04165 A13 0.00162 0.00000 0.00052 -0.03318 -0.02470 A14 0.00022 -0.00097 -0.00065 -0.02216 0.03161 D1 0.00171 0.00167 0.00276 -0.03644 0.03537 D2 0.00336 0.00221 0.00026 0.01726 -0.00739 D3 0.00088 -0.00289 0.00135 -0.01243 -0.00624 D4 0.00087 0.00228 0.00286 0.00844 0.00564 D5 -0.00289 0.00400 -0.00059 0.00059 0.00138 D6 0.01827 0.00757 -0.18011 0.11404 0.08111 D7 -0.00841 -0.00823 0.18630 0.39961 -0.30435 D8 0.00461 0.00745 0.01928 0.13738 -0.22478 D9 0.00354 0.00046 0.00050 -0.00066 0.03719 D10 0.00909 0.00923 0.03433 0.51042 -0.07947 D11 -0.00028 0.00031 0.00661 -0.00895 -0.00563 D12 0.00270 0.00145 0.00442 -0.03266 -0.05536 D13 0.00096 0.00037 -0.00008 0.04338 -0.03090 B11 B12 B13 B14 B15 B11 0.39229 B12 -0.00688 0.48394 B13 -0.00112 0.00946 0.38660 B14 -0.00157 -0.00985 0.00073 0.38138 B15 -0.00192 0.00638 -0.00013 0.00121 0.37055 A1 -0.00020 0.05706 -0.00098 -0.00208 0.00024 A2 -0.00165 0.00556 -0.00001 -0.00685 -0.00032 A3 0.01016 -0.14395 0.00455 0.01739 -0.00898 A4 0.00142 0.00399 -0.00357 0.00366 -0.00227 A5 -0.00064 -0.00404 -0.00269 0.00361 0.00065 A6 -0.00025 -0.00570 -0.00059 0.00021 0.00175 A7 0.06517 0.03018 0.02259 0.07857 0.00775 A8 -0.04991 -0.39359 -0.01805 -0.03462 0.02517 A9 0.00334 -0.16620 -0.01060 0.06951 0.01258 A10 -0.00932 0.01363 -0.00285 -0.00631 0.00146 A11 -0.00775 0.04608 -0.02284 0.02978 -0.03260 A12 0.00368 -0.04226 0.00189 0.00082 -0.00414 A13 0.00002 0.04870 -0.00017 0.00026 -0.00978 A14 0.00359 0.05430 0.00396 -0.01222 -0.00023 D1 0.00014 0.04915 0.00095 0.00465 0.00066 D2 -0.00111 0.04975 -0.00010 0.00216 0.00148 D3 -0.00369 0.00092 0.00034 -0.01251 -0.00107 D4 0.00594 0.00486 -0.00183 0.01260 -0.00100 D5 0.00062 -0.00705 -0.00104 -0.00068 -0.00063 D6 -0.07772 0.01413 0.00203 0.02064 -0.00121 D7 0.09049 -0.15616 -0.00006 0.00555 0.02894 D8 -0.02341 0.07843 -0.00825 -0.01627 0.03108 D9 -0.00389 -0.01835 0.00450 0.00157 -0.00105 D10 0.00046 -0.02147 0.00398 0.02361 0.03314 D11 0.00126 -0.00409 -0.00519 -0.00101 0.00133 D12 0.00138 -0.01835 0.00352 0.00334 0.01419 D13 -0.00197 0.00270 -0.00173 -0.01214 -0.00311 A1 A2 A3 A4 A5 A1 0.27842 A2 0.08920 0.30920 A3 -0.14442 0.10142 1.28416 A4 -0.00036 0.00273 -0.03881 0.26248 A5 -0.00150 -0.00061 0.00840 0.08819 0.25440 A6 -0.00001 0.02917 0.14575 -0.02193 0.00581 A7 -0.03968 0.01049 -0.03673 0.03801 0.03862 A8 -0.22667 0.05591 0.76026 -0.06132 -0.05235 A9 -0.05962 -0.06096 0.07402 -0.00925 -0.01375 A10 -0.00363 -0.00431 0.03787 -0.00096 0.00660 A11 0.00703 0.05492 0.41512 0.00023 -0.00748 A12 0.00326 -0.00034 0.00449 0.00098 0.00174 A13 -0.00745 -0.00767 -0.00590 -0.00258 -0.00108 A14 0.00148 0.01235 0.06586 -0.00133 -0.00485 D1 -0.00698 -0.08418 -0.14583 -0.00270 0.00543 D2 0.07733 -0.06863 -0.31892 -0.00150 -0.00116 D3 -0.00338 -0.01018 -0.00228 0.00449 -0.02256 D4 -0.00278 -0.00069 -0.02201 0.03623 0.00253 D5 -0.00370 -0.00285 0.00089 -0.00462 0.00540 D6 -0.02293 -0.00874 0.10326 -0.00642 -0.01402 D7 -0.05228 -0.05885 -0.27781 -0.03861 0.01134 D8 0.05926 -0.16144 -0.85887 0.00653 0.01659 D9 -0.00005 0.00918 0.01689 -0.00394 -0.00594 D10 -0.00821 -0.11186 -0.48053 -0.00822 0.00495 D11 -0.00330 -0.00506 -0.00079 0.00249 0.00355 D12 -0.00629 -0.00584 0.03600 -0.00065 0.00096 D13 0.00168 -0.00622 -0.14881 -0.00019 0.00198 A6 A7 A8 A9 A10 A6 0.29963 A7 0.00959 14.28990 A8 0.02253 -14.46144 19.38262 A9 -0.01491 0.05258 3.58334 5.04170 A10 0.00043 -0.05315 0.09401 0.07683 0.19281 A11 -0.01730 0.17402 -0.07247 0.86475 0.02885 A12 0.00019 -0.00227 0.01011 0.04196 -0.00655 A13 0.00244 0.02059 -0.09190 -0.28043 -0.00454 A14 -0.00278 -0.00148 -0.08669 0.01771 0.00255 D1 -0.00753 0.00827 -0.34718 -0.08806 0.00047 D2 -0.00659 0.00230 -0.31055 0.03483 -0.00033 D3 -0.00363 -0.03663 0.10989 -0.00105 -0.01964 D4 -0.00829 0.03828 -0.09488 0.01560 0.00127 D5 -0.02441 -0.00258 0.03548 -0.00451 0.00199 D6 -0.00336 -1.64365 1.90246 -0.16090 0.10619 D7 0.01299 1.60266 0.31076 2.03621 -0.07739 D8 0.00810 0.30225 -0.18868 0.04419 0.01140 D9 0.00122 -0.06336 0.15530 0.01286 0.00004 D10 -0.00225 0.05359 1.89990 2.36743 -0.01036 D11 0.00094 -0.04850 0.05621 -0.04675 -0.03039 D12 0.00130 0.04134 -0.07392 -0.34302 -0.00556 D13 0.00399 0.02854 0.07438 0.03689 0.00399 A11 A12 A13 A14 D1 A11 1.37093 A12 0.16836 0.30000 A13 -0.09906 -0.00064 0.29055 A14 0.10121 -0.01787 0.07050 0.28371 D1 0.01335 0.00008 0.00285 -0.00356 0.24134 D2 -0.11346 0.00087 -0.00056 -0.01028 0.13237 D3 -0.02596 -0.00176 0.00129 0.00545 0.00214 D4 0.00075 0.00061 -0.00004 -0.00710 0.00759 D5 0.00488 0.00068 0.00042 0.00219 0.00613 D6 0.08007 -0.01641 0.03644 0.00953 -0.02170 D7 -0.53900 0.01209 -0.04059 -0.13865 -0.07559 D8 -0.87458 -0.04202 0.07945 -0.15792 0.08029 D9 -0.00164 0.01635 0.00025 0.00130 -0.00901 D10 -0.14972 -0.01597 -0.07403 -0.10229 -0.01580 D11 -0.00314 0.02496 0.00409 -0.00304 0.00393 D12 -0.16966 0.00008 0.01136 -0.07088 -0.00789 D13 -0.15939 0.00315 0.06081 0.00015 -0.00087 D2 D3 D4 D5 D6 D2 0.28173 D3 0.00223 0.11359 D4 -0.00223 -0.01117 0.12511 D5 0.02337 -0.02205 -0.01643 0.10103 D6 -0.01687 -0.00147 0.00855 0.01944 3.60341 D7 0.15100 -0.03933 -0.08289 -0.02190 -3.53912 D8 0.34773 0.00925 0.02542 -0.02768 0.56456 D9 -0.01144 0.00550 -0.00864 0.00097 0.36205 D10 0.14812 0.00498 0.01637 -0.01763 0.04948 D11 0.00435 -0.00405 0.00459 -0.00141 0.03737 D12 -0.01125 -0.00430 0.00401 0.00033 -0.02300 D13 0.02417 0.00144 -0.00084 -0.00263 0.02093 D7 D8 D9 D10 D11 D7 5.37108 D8 0.42297 1.83151 D9 -0.32870 -0.14128 0.27422 D10 1.43037 0.99200 0.02544 1.98846 D11 -0.01435 0.03184 0.00416 -0.05845 0.10110 D12 0.03951 0.07525 -0.01127 -0.08571 -0.00724 D13 0.14162 0.27712 0.00845 0.25524 -0.01281 D12 D13 D12 0.21655 D13 -0.07908 0.22788 ANGLE THETA= 81.74007 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 63 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05538 -0.00141 0.00000 -0.00359 -0.00359 2.05179 B2 2.04219 0.00239 0.00000 0.00722 0.00722 2.04941 B3 2.85299 -0.00037 0.00000 -0.00215 -0.00215 2.85084 B4 2.48415 0.00019 0.00000 0.00198 0.00198 2.48614 B5 2.01893 0.00369 0.00000 0.01076 0.01076 2.02969 B6 2.02419 0.00178 0.00000 0.00458 0.00458 2.02877 B7 2.03428 0.00010 0.00000 0.00053 0.00053 2.03482 B8 7.63878 0.00749 0.00000 0.01803 0.01803 7.65681 B9 6.58368 0.00292 0.00000 0.00154 0.00154 6.58522 B10 2.48745 -0.00145 0.00000 -0.00126 -0.00126 2.48620 B11 2.03236 -0.00143 0.00000 -0.00368 -0.00368 2.02868 B12 2.84523 -0.00012 0.00000 0.00253 0.00253 2.84776 B13 2.03709 -0.00082 0.00000 -0.00241 -0.00241 2.03469 B14 2.06161 -0.00355 0.00000 -0.00993 -0.00993 2.05168 B15 2.04677 0.00064 0.00000 0.00163 0.00163 2.04840 A1 1.86980 0.00069 0.00000 0.01053 0.01053 1.88032 A2 1.93141 -0.00026 0.00000 -0.00499 -0.00499 1.92642 A3 2.17496 -0.00026 0.00000 0.00011 0.00011 2.17508 A4 2.12838 -0.00036 0.00000 -0.00278 -0.00278 2.12560 A5 2.13289 -0.00068 0.00000 -0.00538 -0.00538 2.12751 A6 2.01900 -0.00012 0.00000 -0.00104 -0.00104 2.01796 A7 1.58123 0.00642 0.00000 0.00199 0.00199 1.58323 A8 1.34322 -0.00353 0.00000 -0.00088 -0.00088 1.34234 A9 1.34176 0.00023 0.00000 0.00000 0.00000 1.34176 A10 1.38317 0.00072 0.00000 0.00089 0.00089 1.38406 A11 2.17542 -0.00145 0.00000 -0.00060 -0.00060 2.17481 A12 2.08640 0.00057 0.00000 0.00268 0.00268 2.08908 A13 1.92127 -0.00044 0.00000 -0.00414 -0.00414 1.91714 A14 1.92798 -0.00022 0.00000 -0.00068 -0.00068 1.92729 D1 2.09248 0.00008 0.00000 0.00082 0.00082 2.09331 D2 0.41544 -0.00091 0.00000 -0.00295 -0.00295 0.41249 D3 -0.04491 -0.00047 0.00000 0.00616 0.00616 -0.03875 D4 3.11026 0.00049 0.00000 -0.00712 -0.00712 3.10314 D5 3.09305 0.00004 0.00000 -0.00003 -0.00003 3.09302 D6 1.12428 -0.00148 0.00000 -0.00070 -0.00070 1.12358 D7 1.15916 0.00106 0.00000 0.00030 0.00030 1.15947 D8 -0.90737 -0.00012 0.00000 -0.00134 -0.00134 -0.90872 D9 1.30109 0.00018 0.00000 -0.00346 -0.00346 1.29764 D10 1.15930 -0.00014 0.00000 0.00079 0.00079 1.16009 D11 -1.92913 0.00022 0.00000 -0.00120 -0.00120 -1.93032 D12 -3.79433 -0.00064 0.00000 -0.00632 -0.00632 -3.80065 D13 0.41768 -0.00059 0.00000 -0.00496 -0.00496 0.41272 Item Value Threshold Pt 87 Converged? Maximum Force 0.007486 0.000450 NO RMS Force 0.002016 0.000300 NO Maximum Displacement 0.018032 0.001800 NO RMS Displacement 0.005000 0.001200 NO Predicted change in energy=-2.568986D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085761( 1) 3 3 H 1 1.084503( 2) 2 107.735( 16) 4 4 C 1 1.508599( 3) 3 110.376( 17) 2 119.938( 30) 0 5 5 C 4 1.315607( 4) 1 124.623( 18) 3 23.634( 31) 0 6 6 H 5 1.074066( 5) 4 121.788( 19) 1 -2.220( 32) 0 7 7 H 5 1.073578( 6) 4 121.897( 20) 1 177.797( 33) 0 8 8 H 4 1.076780( 7) 1 115.621( 21) 5 177.217( 34) 0 9 9 H 5 4.051810( 8) 4 90.712( 22) 1 64.376( 35) 0 10 10 C 5 3.484749( 9) 4 76.910( 23) 1 66.433( 36) 0 11 11 C 10 1.315639( 10) 5 76.877( 24) 4 -52.066( 37) 0 12 12 H 10 1.073532( 11) 5 79.301( 25) 4 74.349( 38) 0 13 13 C 11 1.506972( 12) 10 124.608( 26) 5 66.468( 39) 0 14 14 H 11 1.076710( 13) 10 119.695( 27) 5 -110.599( 40) 0 15 15 H 13 1.085702( 14) 11 109.844( 28) 10 -217.761( 41) 0 16 16 H 13 1.083966( 15) 11 110.426( 29) 10 23.647( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085761 3 1 0 1.032965 0.000000 -0.330348 4 6 0 -0.715284 1.225504 -0.512231 5 6 0 -0.351180 1.915376 -1.571630 6 1 0 0.525815 1.662240 -2.137686 7 1 0 -0.913262 2.761929 -1.918013 8 1 0 -1.606934 1.502451 0.024161 9 1 0 -1.106419 -1.265503 -3.965119 10 6 0 -1.328298 -1.145510 -2.920592 11 6 0 -0.472544 -1.491744 -1.983196 12 1 0 -2.284026 -0.718336 -2.682731 13 6 0 -0.698076 -1.300693 -0.505495 14 1 0 0.483754 -1.902347 -2.259250 15 1 0 -0.296530 -2.148391 0.041239 16 1 0 -1.758621 -1.242326 -0.289115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085761 0.000000 3 H 1.084503 1.752821 0.000000 4 C 1.508599 2.137070 2.142736 0.000000 5 C 2.502402 3.294498 2.669326 1.315607 0.000000 6 H 2.758482 3.664714 2.507332 2.091212 1.074066 7 H 3.484404 4.181502 3.733193 2.091894 1.073578 8 H 2.200041 2.442661 3.058121 1.076780 2.072190 9 H 4.306719 5.323255 4.403410 4.275574 4.051810 10 C 3.406821 4.373492 3.687427 3.434777 3.484749 11 C 2.526196 3.444865 2.687706 3.099370 3.434033 12 H 3.595806 4.464785 4.129423 3.309159 3.450635 13 C 1.560332 2.170531 2.172321 2.526264 3.405889 14 H 2.992850 3.878407 2.764276 3.777991 3.967990 15 H 2.169150 2.407184 2.553667 3.444539 4.372475 16 H 2.172489 2.554683 3.055818 2.688590 3.687386 6 7 8 9 10 6 H 0.000000 7 H 1.824422 0.000000 8 H 3.041008 2.416506 0.000000 9 H 3.817772 4.521965 4.881234 0.000000 10 C 3.454582 4.055305 3.970001 1.074554 0.000000 11 C 3.311828 4.276940 3.779091 2.093085 1.315639 12 H 3.722825 3.817857 3.566176 1.825012 1.073532 13 C 3.597350 4.306555 2.994024 3.483817 2.500791 14 H 3.566908 4.880939 4.601912 2.417480 2.072127 15 H 4.465968 5.322619 3.878930 4.181665 3.292835 16 H 4.131872 4.404770 2.766759 3.733485 2.668187 11 12 13 14 15 11 C 0.000000 12 H 2.090209 0.000000 13 C 1.506972 2.755854 0.000000 14 H 1.076710 3.040036 2.198719 0.000000 15 H 2.135534 3.662678 1.085702 2.441645 0.000000 16 H 2.141521 2.505995 1.083966 3.057009 1.751513 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7346 H2-C1-C4=109.8489 H3-C1-C4=110.376 C1-C4-C5=124.6227 C4-C5-H6=121.7881 C4-C5-H7=121.8974 H6-C5-H7=116.3145 C1-C4-H8=115.6209 C5-C4-H8=119.6987 C4-C5-H9= 90.7124 H6-C5-H9= 69.8702 H7-C5-H9=109.3209 C4-C5-C10= 76.9102 H6-C5-C10= 79.5094 H7-C5-C10=114.8927 H9-C5-C10= 13.952 C5-C10-C11= 76.8772 C5-C10-H12= 79.3006 C11-C10-H12=121.7302 C10-C11-C13=124.6077 C10-C11-H14=119.6954 C13-C11-H14=115.6375 C11-C13-H15=109.8439 C11-C13-H16=110.4257 H15-C13-H16=107.6605 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739311 1.148334 0.248325 2 1 0 1.203002 2.089704 -0.030403 3 1 0 0.750554 1.082273 1.330756 4 6 0 1.508369 -0.000221 -0.356028 5 6 0 1.725074 -1.151720 0.242229 6 1 0 1.386829 -1.341425 1.243837 7 1 0 2.249484 -1.953155 -0.242812 8 1 0 1.853028 0.149916 -1.365049 9 1 0 -2.246182 -1.955638 0.244160 10 6 0 -1.725772 -1.151384 -0.242682 11 6 0 -1.508133 -0.000183 0.355879 12 1 0 -1.384035 -1.341394 -1.242473 13 6 0 -0.739876 1.146862 -0.248303 14 1 0 -1.851314 0.149374 1.365416 15 1 0 -1.203417 2.088274 0.030304 16 1 0 -0.751788 1.081944 -1.330258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9329481 2.7969328 2.0202054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7044402045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689763454 A.U. after 12 cycles Convg = 0.7630D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227061 0.000371476 -0.000728780 2 1 -0.000029792 -0.000025148 -0.000429631 3 1 -0.000222000 -0.000072159 -0.000009417 4 6 0.000062035 -0.000016516 0.000562936 5 6 0.001038007 0.001878739 0.001139920 6 1 -0.000255297 0.000089170 0.000124486 7 1 -0.000112881 0.000010306 0.000048187 8 1 0.000019092 -0.000109596 -0.000029422 9 1 -0.000140317 -0.000251179 0.000717093 10 6 -0.000080510 -0.001629602 -0.001205505 11 6 0.000243467 -0.000460493 -0.000546914 12 1 -0.000254733 -0.000228023 -0.000113719 13 6 -0.000236879 0.000001908 0.000622123 14 1 0.000018126 -0.000003717 0.000058850 15 1 -0.000107115 0.000186347 -0.000198577 16 1 -0.000168262 0.000258488 -0.000011630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878739 RMS 0.000527304 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000430( 1) 3 H 1 -0.000209( 2) 2 0.000061( 16) 4 C 1 -0.000631( 3) 3 0.000067( 17) 2 0.000049( 30) 0 5 C 4 -0.000604( 4) 1 -0.002607( 18) 3 -0.000122( 31) 0 6 H 5 -0.000295( 5) 4 0.000075( 19) 1 0.000024( 32) 0 7 H 5 0.000052( 6) 4 -0.000220( 20) 1 -0.000048( 33) 0 8 H 4 -0.000059( 7) 1 -0.000142( 21) 5 -0.000129( 34) 0 9 H 5 -0.000200( 8) 4 -0.005709( 22) 1 -0.000247( 35) 0 10 C 5 0.002351( 9) 4 0.003180( 23) 1 -0.001002( 36) 0 11 C 10 -0.000213( 10) 5 -0.000399( 24) 4 0.002104( 37) 0 12 H 10 0.000111( 11) 5 0.000694( 25) 4 0.000039( 38) 0 13 C 11 0.000537( 12) 10 -0.001611( 26) 5 -0.000740( 39) 0 14 H 11 0.000002( 13) 10 0.000125( 27) 5 0.000005( 40) 0 15 H 13 -0.000285( 14) 11 -0.000127( 28) 10 -0.000043( 41) 0 16 H 13 0.000176( 15) 11 -0.000033( 29) 10 -0.000485( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005708587 RMS 0.001256191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 87 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36940 B2 0.00492 0.36935 B3 0.01462 0.00705 0.46912 B4 0.00960 -0.00970 0.09340 0.78129 B5 0.00153 0.00018 0.00263 -0.00080 0.39735 B6 0.00356 0.00063 0.00911 0.01035 0.00470 B7 0.00119 -0.00056 0.00565 0.00281 0.00050 B8 0.00285 0.00044 0.01569 0.00527 0.00369 B9 0.00870 0.01309 -0.06520 -0.06072 -0.00859 B10 0.00073 -0.00139 -0.02237 0.01163 0.00067 B11 0.00388 0.00095 0.00793 0.00383 0.00010 B12 -0.00610 0.00434 0.02361 -0.01860 -0.00515 B13 0.00042 -0.00085 -0.00438 0.00068 -0.00084 B14 0.01231 0.00674 0.00273 -0.00122 0.00566 B15 0.00061 -0.00081 0.00594 -0.00478 0.00069 A1 0.00558 0.02163 -0.04961 -0.04146 -0.00275 A2 -0.00564 0.00916 0.00262 0.01050 -0.00059 A3 0.02796 -0.02843 0.12033 0.24715 -0.01826 A4 0.00306 -0.00091 -0.01230 0.01039 0.00135 A5 0.00544 -0.00094 0.01103 0.01022 -0.01992 A6 0.00028 0.00395 0.04268 -0.03995 -0.00564 A7 0.03426 0.03195 0.05479 0.00695 0.05429 A8 0.00318 -0.03479 -0.15410 0.03547 -0.07044 A9 0.02361 0.03225 -0.33216 -0.26931 0.01301 A10 0.00059 0.00538 0.00942 0.00512 0.00157 A11 0.00763 -0.01095 -0.13467 -0.01007 0.00439 A12 0.00061 -0.00110 -0.00321 -0.00313 0.00134 A13 -0.00054 -0.00219 0.03994 0.02491 0.00046 A14 -0.00431 -0.00110 -0.02095 -0.00026 -0.00148 D1 0.00024 0.00193 0.02892 -0.03870 0.00151 D2 -0.01309 0.01368 -0.00325 -0.07571 0.00059 D3 -0.00397 -0.00198 -0.01103 0.00303 -0.00034 D4 0.00124 0.00136 -0.00018 -0.00171 0.00457 D5 0.00122 -0.00180 -0.00414 0.01276 -0.00087 D6 -0.02854 -0.01012 0.00723 0.01817 0.00034 D7 0.04161 0.03880 0.01850 -0.09596 -0.01177 D8 -0.01138 0.03612 0.09373 -0.19116 0.00638 D9 -0.00079 -0.00065 0.00661 0.01130 0.00011 D10 0.00873 0.02761 -0.11649 -0.24983 0.00759 D11 -0.00103 0.00047 0.00843 0.00336 0.00116 D12 0.00476 0.00288 0.07035 0.04834 0.00276 D13 -0.00041 0.00174 0.00715 -0.04008 -0.00150 B6 B7 B8 B9 B10 B6 0.39405 B7 0.00216 0.38829 B8 0.00385 -0.00050 0.18265 B9 -0.00423 0.00206 -0.12061 0.39064 B10 0.00613 0.00414 -0.00021 -0.03189 0.75892 B11 -0.00005 0.00137 0.00343 -0.00610 0.00548 B12 -0.00569 0.00257 -0.00954 -0.06815 0.07711 B13 0.00028 -0.00158 -0.00289 0.00212 0.00895 B14 0.00127 0.00193 0.00510 0.00663 0.00230 B15 -0.00100 0.00065 0.00048 0.00794 -0.00418 A1 -0.00222 0.00195 -0.00352 -0.01515 0.01567 A2 -0.00514 0.00525 -0.00635 0.00443 -0.00003 A3 0.01427 -0.02877 0.01172 -0.04178 0.05603 A4 -0.01992 0.00351 -0.00044 -0.00636 -0.01181 A5 0.00292 -0.00243 -0.00139 -0.00232 -0.01570 A6 0.00063 0.00046 0.00145 -0.00176 -0.00746 A7 0.03866 0.01853 1.43235 -0.85883 0.00517 A8 -0.03224 -0.03164 -1.39127 1.73257 -0.17118 A9 0.01338 0.01009 0.04682 0.93000 0.07386 A10 -0.00583 -0.00026 -0.00501 0.03705 -0.01249 A11 0.00015 0.00533 0.01126 -0.00363 0.32100 A12 -0.00066 0.00110 -0.00161 0.00872 0.04121 A13 0.00201 -0.00018 0.00085 -0.03352 -0.02321 A14 -0.00003 -0.00096 -0.00139 -0.02164 0.03132 D1 0.00157 0.00170 0.00241 -0.03619 0.03512 D2 0.00322 0.00229 0.00020 0.01735 -0.00800 D3 -0.00022 -0.00287 -0.00212 -0.01002 -0.00711 D4 0.00182 0.00224 0.00572 0.00644 0.00659 D5 -0.00240 0.00402 0.00112 -0.00058 0.00155 D6 0.01806 0.00573 -0.19049 0.12008 0.09356 D7 -0.00410 -0.00635 0.21013 0.38429 -0.31430 D8 0.00401 0.00726 0.01632 0.13931 -0.22385 D9 0.00285 0.00023 -0.00292 0.00156 0.03827 D10 0.00918 0.00922 0.03462 0.51022 -0.07939 D11 -0.00012 0.00030 0.00704 -0.00926 -0.00540 D12 0.00189 0.00126 0.00079 -0.03027 -0.05462 D13 0.00200 0.00035 0.00317 0.04113 -0.03007 B11 B12 B13 B14 B15 B11 0.39296 B12 -0.00545 0.48024 B13 -0.00090 0.01080 0.38656 B14 -0.00115 -0.00389 0.00022 0.37784 B15 -0.00171 0.00515 0.00016 0.00260 0.37020 A1 -0.00081 0.05316 -0.00086 -0.00051 -0.00060 A2 -0.00088 0.00549 0.00047 -0.00507 -0.00050 A3 0.00804 -0.13900 0.00262 0.00893 -0.00729 A4 0.00179 0.00607 -0.00361 0.00293 -0.00183 A5 0.00000 -0.00125 -0.00266 0.00296 0.00120 A6 -0.00023 -0.00470 -0.00071 -0.00051 0.00199 A7 0.03542 -0.05684 0.01550 0.07746 -0.00739 A8 -0.02448 -0.29582 -0.01497 -0.05122 0.04391 A9 0.00289 -0.17185 -0.01016 0.07275 0.01127 A10 -0.00856 0.01315 -0.00232 -0.00426 0.00118 A11 -0.00795 0.04086 -0.02230 0.03325 -0.03385 A12 0.00367 -0.04306 0.00198 0.00140 -0.00434 A13 0.00026 0.05133 -0.00036 -0.00118 -0.00918 A14 0.00366 0.05372 0.00408 -0.01162 -0.00039 D1 0.00015 0.04868 0.00101 0.00503 0.00054 D2 -0.00122 0.04867 -0.00004 0.00272 0.00123 D3 -0.00325 -0.00095 0.00084 -0.01012 -0.00163 D4 0.00562 0.00680 -0.00227 0.01044 -0.00045 D5 0.00035 -0.00657 -0.00127 -0.00164 -0.00046 D6 -0.07341 0.03470 0.00204 0.01483 0.00296 D7 0.08429 -0.17101 -0.00195 0.00286 0.02660 D8 -0.02270 0.07974 -0.00799 -0.01567 0.03125 D9 -0.00307 -0.01682 0.00481 0.00226 -0.00084 D10 0.00043 -0.02132 0.00394 0.02341 0.03318 D11 0.00123 -0.00365 -0.00527 -0.00141 0.00144 D12 0.00217 -0.01745 0.00389 0.00442 0.01424 D13 -0.00239 0.00446 -0.00220 -0.01438 -0.00258 A1 A2 A3 A4 A5 A1 0.27797 A2 0.08783 0.30965 A3 -0.13883 0.10138 1.27757 A4 -0.00020 0.00349 -0.04179 0.26244 A5 -0.00154 0.00049 0.00437 0.08827 0.25473 A6 0.00034 0.02944 0.14434 -0.02210 0.00562 A7 -0.02161 -0.03002 0.09093 0.02606 0.01482 A8 -0.23312 0.09652 0.61827 -0.05556 -0.03687 A9 -0.06103 -0.06267 0.08204 -0.00860 -0.01321 A10 -0.00514 -0.00396 0.03840 -0.00014 0.00777 A11 0.00537 0.05346 0.42250 0.00103 -0.00668 A12 0.00297 -0.00055 0.00562 0.00113 0.00189 A13 -0.00685 -0.00685 -0.00964 -0.00286 -0.00129 A14 0.00113 0.01225 0.06667 -0.00115 -0.00463 D1 -0.00718 -0.08429 -0.14517 -0.00260 0.00554 D2 0.07711 -0.06897 -0.31738 -0.00141 -0.00109 D3 -0.00486 -0.01039 0.00028 0.00527 -0.02155 D4 -0.00148 -0.00039 -0.02469 0.03555 0.00168 D5 -0.00305 -0.00289 0.00027 -0.00496 0.00492 D6 -0.02249 -0.00084 0.07357 -0.00621 -0.01222 D7 -0.04725 -0.06645 -0.25584 -0.04173 0.00570 D8 0.05853 -0.16067 -0.86084 0.00696 0.01731 D9 -0.00088 0.01007 0.01459 -0.00345 -0.00510 D10 -0.00808 -0.11184 -0.48075 -0.00828 0.00487 D11 -0.00307 -0.00497 -0.00141 0.00238 0.00341 D12 -0.00731 -0.00513 0.03459 -0.00007 0.00188 D13 0.00307 -0.00602 -0.15122 -0.00092 0.00104 A6 A7 A8 A9 A10 A6 0.29949 A7 0.01224 15.53517 A8 0.01691 -15.44491 20.07316 A9 -0.01424 0.05616 3.59653 5.03873 A10 0.00075 -0.09434 0.13651 0.07486 0.19302 A11 -0.01662 0.16644 -0.04941 0.86156 0.02713 A12 0.00030 -0.00455 0.01477 0.04142 -0.00680 A13 0.00215 0.01730 -0.09643 -0.27912 -0.00361 A14 -0.00267 -0.00725 -0.07921 0.01715 0.00240 D1 -0.00746 0.00607 -0.34358 -0.08841 0.00033 D2 -0.00647 0.00446 -0.30950 0.03433 -0.00072 D3 -0.00321 -0.06598 0.14471 -0.00330 -0.02001 D4 -0.00867 0.06145 -0.12376 0.01763 0.00173 D5 -0.02457 0.01301 0.01852 -0.00360 0.00201 D6 -0.00488 -1.79657 1.99391 -0.15589 0.11464 D7 0.01307 1.87338 0.08485 2.03924 -0.08495 D8 0.00814 0.26996 -0.16036 0.04358 0.01214 D9 0.00127 -0.10072 0.18801 0.01216 0.00091 D10 -0.00229 0.05603 1.89699 2.36762 -0.01033 D11 0.00086 -0.04530 0.05171 -0.04637 -0.03027 D12 0.00143 0.00355 -0.03891 -0.34409 -0.00491 D13 0.00360 0.05601 0.04175 0.03900 0.00434 A11 A12 A13 A14 D1 A11 1.36760 A12 0.16781 0.29991 A13 -0.09763 -0.00040 0.28997 A14 0.10067 -0.01795 0.07076 0.28364 D1 0.01299 0.00002 0.00301 -0.00361 0.24130 D2 -0.11401 0.00077 -0.00034 -0.01038 0.13231 D3 -0.02808 -0.00209 0.00233 0.00519 0.00194 D4 0.00271 0.00092 -0.00097 -0.00685 0.00777 D5 0.00571 0.00080 -0.00001 0.00228 0.00620 D6 0.08681 -0.01516 0.03442 0.01123 -0.02080 D7 -0.53825 0.01199 -0.04230 -0.13950 -0.07581 D8 -0.87494 -0.04206 0.07976 -0.15787 0.08028 D9 -0.00205 0.01631 0.00061 0.00136 -0.00901 D10 -0.14954 -0.01594 -0.07412 -0.10226 -0.01578 D11 -0.00276 0.02501 0.00392 -0.00299 0.00397 D12 -0.17045 -0.00002 0.01189 -0.07088 -0.00793 D13 -0.15740 0.00347 0.05983 0.00039 -0.00068 D2 D3 D4 D5 D6 D2 0.28165 D3 0.00180 0.11270 D4 -0.00185 -0.01028 0.12424 D5 0.02354 -0.02179 -0.01671 0.10097 D6 -0.01620 0.00609 0.00211 0.01594 3.61222 D7 0.15185 -0.04407 -0.07934 -0.01916 -3.57648 D8 0.34758 0.00963 0.02516 -0.02793 0.56949 D9 -0.01161 0.00595 -0.00894 0.00067 0.36773 D10 0.14816 0.00506 0.01629 -0.01766 0.04885 D11 0.00442 -0.00386 0.00441 -0.00147 0.03630 D12 -0.01148 -0.00410 0.00394 0.00013 -0.01661 D13 0.02457 0.00227 -0.00167 -0.00287 0.01384 D7 D8 D9 D10 D11 D7 5.42824 D8 0.41635 1.83225 D9 -0.33637 -0.14042 0.27522 D10 1.43076 0.99197 0.02540 1.98845 D11 -0.01394 0.03182 0.00414 -0.05846 0.10107 D12 0.03202 0.07606 -0.01033 -0.08572 -0.00722 D13 0.14606 0.27677 0.00803 0.25517 -0.01299 D12 D13 D12 0.21739 D13 -0.07926 0.22709 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 121.44902 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 65 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05179 -0.00035 0.00018 -0.00092 -0.00074 2.05105 B2 2.04941 -0.00029 -0.00033 -0.00043 -0.00076 2.04866 B3 2.85084 -0.00014 0.00012 -0.00084 -0.00072 2.85012 B4 2.48614 0.00001 -0.00010 0.00028 0.00018 2.48632 B5 2.02969 -0.00034 -0.00049 -0.00029 -0.00078 2.02891 B6 2.02877 -0.00002 -0.00021 0.00018 -0.00003 2.02873 B7 2.03482 -0.00008 -0.00002 -0.00015 -0.00017 2.03465 B8 7.65681 -0.00034 -0.00049 0.00181 0.00132 7.65813 B9 6.58522 0.00038 0.00027 0.00008 0.00034 6.58557 B10 2.48620 0.00014 0.00006 0.00019 0.00024 2.48644 B11 2.02868 0.00020 0.00017 0.00041 0.00057 2.02925 B12 2.84776 0.00027 -0.00014 0.00105 0.00091 2.84868 B13 2.03469 -0.00002 0.00011 -0.00012 0.00000 2.03468 B14 2.05168 -0.00022 0.00047 -0.00072 -0.00025 2.05143 B15 2.04840 0.00014 -0.00008 0.00039 0.00031 2.04871 A1 1.88032 -0.00003 -0.00049 -0.00066 -0.00115 1.87918 A2 1.92642 0.00017 0.00022 0.00125 0.00147 1.92789 A3 2.17508 -0.00019 0.00001 -0.00013 -0.00012 2.17496 A4 2.12560 0.00001 0.00013 -0.00023 -0.00009 2.12551 A5 2.12751 0.00001 0.00025 0.00034 0.00059 2.12810 A6 2.01796 0.00001 0.00004 -0.00002 0.00003 2.01799 A7 1.58323 -0.00088 -0.00015 -0.00084 -0.00099 1.58223 A8 1.34234 0.00017 -0.00001 -0.00052 -0.00053 1.34181 A9 1.34176 -0.00005 -0.00006 0.00041 0.00035 1.34211 A10 1.38406 0.00018 -0.00002 0.00123 0.00120 1.38526 A11 2.17481 0.00003 0.00003 0.00003 0.00006 2.17488 A12 2.08908 0.00002 -0.00013 0.00021 0.00008 2.08916 A13 1.91714 -0.00007 0.00020 -0.00027 -0.00007 1.91706 A14 1.92729 0.00000 0.00003 0.00002 0.00005 1.92734 D1 2.09331 0.00002 -0.00004 -0.00007 -0.00011 2.09320 D2 0.41249 -0.00002 0.00006 -0.00002 0.00004 0.41253 D3 -0.03875 0.00020 -0.00032 0.00263 0.00231 -0.03644 D4 3.10314 -0.00018 0.00038 -0.00200 -0.00162 3.10152 D5 3.09302 -0.00007 0.00002 -0.00030 -0.00028 3.09274 D6 1.12358 0.00001 0.00004 -0.00002 0.00002 1.12361 D7 1.15947 -0.00014 0.00000 0.00010 0.00010 1.15957 D8 -0.90872 0.00008 0.00007 0.00006 0.00013 -0.90859 D9 1.29764 0.00003 0.00017 0.00057 0.00074 1.29838 D10 1.16009 -0.00007 -0.00003 -0.00008 -0.00011 1.15998 D11 -1.93032 -0.00001 0.00007 0.00015 0.00022 -1.93011 D12 -3.80065 0.00010 0.00021 0.00160 0.00181 -3.79884 D13 0.41272 -0.00018 0.00017 -0.00038 -0.00021 0.41251 Item Value Threshold Pt 87 Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.002305 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in energy=-3.025285D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085370( 1) 3 3 H 1 1.084102( 2) 2 107.669( 16) 4 4 C 1 1.508217( 3) 3 110.460( 17) 2 119.931( 30) 0 5 5 C 4 1.315705( 4) 1 124.616( 18) 3 23.636( 31) 0 6 6 H 5 1.073651( 5) 4 121.783( 19) 1 -2.088( 32) 0 7 7 H 5 1.073560( 6) 4 121.931( 20) 1 177.704( 33) 0 8 8 H 4 1.076691( 7) 1 115.622( 21) 5 177.201( 34) 0 9 9 H 5 4.052510( 8) 4 90.655( 22) 1 64.378( 35) 0 10 10 C 5 3.484932( 9) 4 76.880( 23) 1 66.438( 36) 0 11 11 C 10 1.315767( 10) 5 76.897( 24) 4 -52.058( 37) 0 12 12 H 10 1.073835( 11) 5 79.370( 25) 4 74.392( 38) 0 13 13 C 11 1.507455( 12) 10 124.611( 26) 5 66.462( 39) 0 14 14 H 11 1.076709( 13) 10 119.700( 27) 5 -110.587( 40) 0 15 15 H 13 1.085571( 14) 11 109.840( 28) 10 -217.658( 41) 0 16 16 H 13 1.084132( 15) 11 110.429( 29) 10 23.635( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085370 3 1 0 1.032961 0.000000 -0.329041 4 6 0 -0.716337 1.224601 -0.511793 5 6 0 -0.352487 1.915352 -1.570828 6 1 0 0.523566 1.662164 -2.137531 7 1 0 -0.915725 2.760608 -1.918443 8 1 0 -1.608591 1.500096 0.024163 9 1 0 -1.104503 -1.268056 -3.963152 10 6 0 -1.326399 -1.146718 -2.919891 11 6 0 -0.470616 -1.492557 -1.982194 12 1 0 -2.283477 -0.721069 -2.683363 13 6 0 -0.696672 -1.301764 -0.504047 14 1 0 0.486146 -1.902280 -2.257939 15 1 0 -0.293134 -2.148354 0.042676 16 1 0 -1.757447 -1.243843 -0.287839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085370 0.000000 3 H 1.084102 1.751447 0.000000 4 C 1.508217 2.136286 2.143150 0.000000 5 C 2.502063 3.293662 2.670220 1.315705 0.000000 6 H 2.757889 3.663878 2.508567 2.090896 1.073651 7 H 3.484241 4.181196 3.734238 2.092305 1.073560 8 H 2.199645 2.442133 3.058241 1.076691 2.072252 9 H 4.305168 5.321228 4.402668 4.275031 4.052510 10 C 3.405886 4.372231 3.687010 3.434277 3.484932 11 C 2.525529 3.443712 2.687263 3.099258 3.434679 12 H 3.596477 4.465149 4.130561 3.310178 3.452127 13 C 1.560129 2.169375 2.171830 2.526453 3.406805 14 H 2.992206 3.877205 2.763752 3.777879 3.968594 15 H 2.168680 2.405943 2.551887 3.444323 4.372714 16 H 2.172237 2.553716 3.055359 2.688360 3.687884 6 7 8 9 10 6 H 0.000000 7 H 1.823771 0.000000 8 H 3.040605 2.417162 0.000000 9 H 3.817026 4.521792 4.880108 0.000000 10 C 3.453154 4.054472 3.968968 1.073478 0.000000 11 C 3.311312 4.276868 3.778416 2.091987 1.315767 12 H 3.722529 3.818105 3.566475 1.824016 1.073835 13 C 3.597515 4.307130 2.993496 3.483227 2.501378 14 H 3.566673 4.880883 4.601312 2.416641 2.072286 15 H 4.465462 5.322736 3.878396 4.180898 3.293586 16 H 4.131495 4.404883 2.765629 3.732941 2.668882 11 12 13 14 15 11 C 0.000000 12 H 2.091243 0.000000 13 C 1.507455 2.757640 0.000000 14 H 1.076709 3.040897 2.199049 0.000000 15 H 2.135806 3.664683 1.085571 2.441446 0.000000 16 H 2.142109 2.507696 1.084132 3.057538 1.752596 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6689 H2-C1-C4=109.8365 H3-C1-C4=110.4602 C1-C4-C5=124.6158 C4-C5-H6=121.7828 C4-C5-H7=121.9311 H6-C5-H7=116.2858 C1-C4-H8=115.6223 C5-C4-H8=119.7034 C4-C5-H9= 90.6554 H6-C5-H9= 69.7923 H7-C5-H9=109.2676 C4-C5-C10= 76.88 H6-C5-C10= 79.426 H7-C5-C10=114.8243 H9-C5-C10= 13.926 C5-C10-C11= 76.8973 C5-C10-H12= 79.3695 C11-C10-H12=121.7963 C10-C11-C13=124.6112 C10-C11-H14=119.6999 C13-C11-H14=115.6287 C11-C13-H15=109.8396 C11-C13-H16=110.4287 H15-C13-H16=107.7549 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738475 1.147962 0.248354 2 1 0 1.201499 2.089274 -0.030156 3 1 0 0.749348 1.083388 1.330476 4 6 0 1.508223 0.000389 -0.356032 5 6 0 1.726210 -1.150878 0.242419 6 1 0 1.386747 -1.341273 1.243040 7 1 0 2.249845 -1.952783 -0.242644 8 1 0 1.852105 0.150625 -1.365209 9 1 0 -2.245693 -1.955133 0.243919 10 6 0 -1.724827 -1.152324 -0.242448 11 6 0 -1.508164 -0.000670 0.355876 12 1 0 -1.384161 -1.343141 -1.242777 13 6 0 -0.740393 1.147186 -0.248590 14 1 0 -1.851392 0.148906 1.365391 15 1 0 -1.203663 2.088235 0.031184 16 1 0 -0.751779 1.081915 -1.330696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9327671 2.7970784 2.0202676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7109408859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689767640 A.U. after 8 cycles Convg = 0.8092D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138330 0.000182629 -0.000435454 2 1 -0.000061059 0.000033772 -0.000092647 3 1 0.000000372 0.000039818 -0.000249273 4 6 0.000135657 0.000173028 0.000284279 5 6 0.000638403 0.001696218 0.001149827 6 1 0.000083392 0.000073558 0.000053655 7 1 -0.000117783 0.000074066 0.000166821 8 1 -0.000006334 -0.000066208 0.000028507 9 1 0.000071179 -0.000230742 -0.000090901 10 6 -0.000360794 -0.001772118 -0.000439654 11 6 -0.000049502 -0.000367368 -0.000358158 12 1 0.000014862 -0.000270309 -0.000021321 13 6 -0.000245956 0.000229257 0.000107940 14 1 0.000000385 -0.000014662 0.000043936 15 1 -0.000218183 0.000106585 -0.000143688 16 1 -0.000022970 0.000112476 -0.000003868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772118 RMS 0.000438094 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000093( 1) 3 H 1 0.000076( 2) 2 0.000125( 16) 4 C 1 -0.000435( 3) 3 -0.000233( 17) 2 -0.000066( 30) 0 5 C 4 -0.000622( 4) 1 -0.002217( 18) 3 -0.000288( 31) 0 6 H 5 0.000022( 5) 4 0.000016( 19) 1 -0.000209( 32) 0 7 H 5 0.000066( 6) 4 -0.000389( 20) 1 0.000133( 33) 0 8 H 4 0.000002( 7) 1 -0.000139( 21) 5 -0.000044( 34) 0 9 H 5 0.000222( 8) 4 -0.000236( 22) 1 -0.000983( 35) 0 10 C 5 0.002298( 9) 4 -0.001001( 23) 1 0.000395( 36) 0 11 C 10 -0.000618( 10) 5 -0.000430( 24) 4 0.002343( 37) 0 12 H 10 -0.000125( 11) 5 0.000451( 25) 4 -0.000186( 38) 0 13 C 11 0.000091( 12) 10 -0.001845( 26) 5 -0.000740( 39) 0 14 H 11 -0.000005( 13) 10 0.000089( 27) 5 -0.000025( 40) 0 15 H 13 -0.000237( 14) 11 -0.000031( 28) 10 -0.000295( 41) 0 16 H 13 0.000028( 15) 11 0.000009( 29) 10 -0.000214( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002343055 RMS 0.000754074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 87 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36842 B2 0.00385 0.36824 B3 0.01222 0.00485 0.46647 B4 0.01286 -0.00689 0.09572 0.78038 B5 -0.00092 -0.00215 -0.00068 0.00263 0.39345 B6 0.00150 -0.00115 0.00763 0.01095 0.00253 B7 0.00065 -0.00107 0.00497 0.00349 -0.00032 B8 -0.00380 -0.00556 0.00898 0.01060 -0.00497 B9 0.01604 0.01942 -0.05991 -0.06288 -0.00082 B10 -0.00862 -0.00914 -0.02667 0.01013 -0.00719 B11 0.00123 -0.00116 0.00734 0.00231 -0.00160 B12 -0.00312 0.00721 0.02794 -0.02330 -0.00016 B13 0.00063 -0.00067 -0.00420 0.00056 -0.00059 B14 0.00523 0.00063 -0.00235 0.00085 -0.00182 B15 0.00028 -0.00099 0.00648 -0.00604 0.00099 A1 0.00769 0.02339 -0.04849 -0.04136 -0.00085 A2 -0.00645 0.00868 0.00361 0.00799 -0.00012 A3 0.03622 -0.02161 0.12398 0.24876 -0.01145 A4 -0.00006 -0.00355 -0.01413 0.01058 -0.00160 A5 0.00224 -0.00356 0.00971 0.00943 -0.02247 A6 -0.00011 0.00361 0.04240 -0.03984 -0.00605 A7 -0.02704 -0.02445 -0.01517 0.07034 -0.03232 A8 0.10100 0.05205 -0.06583 -0.02470 0.04810 A9 0.00067 0.01259 -0.34765 -0.26432 -0.01041 A10 -0.00004 0.00501 0.01024 0.00308 0.00198 A11 -0.00296 -0.01987 -0.14071 -0.00974 -0.00548 A12 -0.00054 -0.00206 -0.00381 -0.00319 0.00031 A13 0.00121 -0.00076 0.04065 0.02537 0.00185 A14 -0.00093 0.00178 -0.01886 -0.00066 0.00181 D1 -0.00487 -0.00238 0.02603 -0.03856 -0.00323 D2 -0.01874 0.00894 -0.00626 -0.07590 -0.00451 D3 -0.00384 -0.00170 -0.00974 0.00090 0.00080 D4 -0.00048 -0.00025 -0.00228 0.00031 0.00202 D5 0.00170 -0.00144 -0.00425 0.01342 -0.00074 D6 -0.02657 -0.00793 0.01235 0.01109 0.00553 D7 0.05682 0.05088 0.02171 -0.08687 -0.00219 D8 -0.01553 0.03239 0.08966 -0.18805 0.00108 D9 -0.00267 -0.00210 0.00648 0.00971 -0.00085 D10 -0.00759 0.01361 -0.12763 -0.24607 -0.00917 D11 -0.00417 -0.00220 0.00644 0.00382 -0.00193 D12 0.00265 0.00124 0.07021 0.04656 0.00168 D13 0.00151 0.00320 0.00706 -0.03808 -0.00070 B6 B7 B8 B9 B10 B6 0.39365 B7 0.00173 0.38812 B8 0.00044 -0.00228 0.16590 B9 -0.00279 0.00359 -0.10841 0.38550 B10 0.00699 0.00266 -0.00855 -0.03488 0.77673 B11 0.00088 0.00108 0.00292 -0.00939 0.01410 B12 -0.00271 0.00363 0.00188 -0.07880 0.08845 B13 0.00036 -0.00153 -0.00245 0.00184 0.00905 B14 -0.00010 0.00045 -0.00663 0.01154 0.00527 B15 -0.00021 0.00073 0.00223 0.00513 0.00042 A1 -0.00225 0.00231 -0.00122 -0.01502 0.01247 A2 -0.00357 0.00539 -0.00303 -0.00116 0.00932 A3 0.01334 -0.02750 0.01861 -0.03850 0.03937 A4 -0.02007 0.00294 -0.00438 -0.00582 -0.00813 A5 0.00339 -0.00290 -0.00377 -0.00397 -0.00869 A6 0.00056 0.00038 0.00081 -0.00149 -0.00730 A7 -0.00176 0.00055 1.25383 -0.71449 -0.11855 A8 0.00651 -0.00762 -1.17573 1.59401 -0.10833 A9 0.01002 0.00550 0.01171 0.94208 0.08905 A10 -0.00455 -0.00014 -0.00228 0.03250 -0.00491 A11 -0.00016 0.00344 -0.00163 -0.00246 0.33448 A12 -0.00063 0.00091 -0.00285 0.00863 0.04300 A13 0.00174 0.00008 0.00211 -0.03256 -0.02713 A14 0.00025 -0.00032 0.00322 -0.02267 0.02798 D1 0.00143 0.00079 -0.00376 -0.03567 0.04169 D2 0.00328 0.00132 -0.00605 0.01715 0.00040 D3 0.00112 -0.00261 0.00164 -0.01479 -0.00030 D4 0.00053 0.00171 0.00029 0.01104 0.00232 D5 -0.00281 0.00403 0.00056 0.00087 -0.00126 D6 0.02252 0.00688 -0.17624 0.10417 0.11408 D7 -0.00967 -0.00472 0.21244 0.40403 -0.36506 D8 0.00202 0.00617 0.00623 0.14644 -0.22834 D9 0.00383 0.00008 -0.00241 -0.00192 0.04608 D10 0.00667 0.00593 0.00929 0.51927 -0.06925 D11 -0.00043 -0.00031 0.00263 -0.00812 -0.00257 D12 0.00299 0.00109 0.00136 -0.03417 -0.04587 D13 0.00076 0.00046 0.00201 0.04554 -0.03930 B11 B12 B13 B14 B15 B11 0.39654 B12 -0.00281 0.47390 B13 -0.00093 0.01047 0.38655 B14 0.00205 0.00638 0.00049 0.37316 B15 -0.00015 0.00492 0.00009 0.00531 0.37065 A1 -0.00250 0.05047 -0.00090 -0.00064 -0.00158 A2 0.00234 0.00522 0.00034 0.00033 0.00046 A3 0.00013 -0.14887 0.00255 0.00570 -0.01142 A4 0.00395 0.01021 -0.00354 0.00243 -0.00046 A5 0.00324 0.00248 -0.00264 0.00457 0.00284 A6 -0.00005 -0.00413 -0.00070 -0.00077 0.00214 A7 0.01584 0.05595 0.02042 -0.06150 0.00527 A8 -0.03581 -0.45427 -0.02042 0.08186 0.01393 A9 0.01502 -0.13949 -0.00941 0.06127 0.02048 A10 -0.00597 0.01289 -0.00243 0.00015 0.00195 A11 -0.00031 0.05477 -0.02207 0.03221 -0.02913 A12 0.00460 -0.04161 0.00200 0.00150 -0.00380 A13 -0.00154 0.04930 -0.00037 -0.00212 -0.01009 A14 0.00152 0.04913 0.00399 -0.01065 -0.00182 D1 0.00386 0.05538 0.00112 0.00458 0.00282 D2 0.00324 0.05590 0.00007 0.00296 0.00384 D3 -0.00113 -0.00224 0.00072 -0.00551 -0.00119 D4 0.00482 0.01010 -0.00212 0.00601 -0.00015 D5 -0.00069 -0.00685 -0.00124 -0.00305 -0.00083 D6 -0.06754 0.02843 0.00159 0.03019 0.00376 D7 0.06337 -0.18594 -0.00172 -0.01634 0.01754 D8 -0.02280 0.08676 -0.00772 -0.02252 0.03239 D9 0.00000 -0.01522 0.00475 0.00564 0.00039 D10 0.00885 0.00181 0.00449 0.01480 0.03968 D11 0.00313 0.00066 -0.00518 -0.00249 0.00275 D12 0.00561 -0.01565 0.00383 0.00821 0.01562 D13 -0.00592 0.00302 -0.00212 -0.01866 -0.00393 A1 A2 A3 A4 A5 A1 0.27852 A2 0.08585 0.31170 A3 -0.13579 0.09298 1.29311 A4 -0.00077 0.00624 -0.04532 0.26296 A5 -0.00284 0.00383 -0.00214 0.08982 0.25745 A6 0.00034 0.02974 0.14416 -0.02213 0.00571 A7 0.00981 -0.00693 0.19618 -0.02492 -0.02349 A8 -0.25390 0.03830 0.57033 -0.01622 -0.02288 A9 -0.06268 -0.04427 0.06659 -0.00848 -0.00600 A10 -0.00674 -0.00232 0.03159 0.00210 0.01047 A11 0.00319 0.06299 0.40960 0.00311 -0.00109 A12 0.00266 0.00053 0.00394 0.00145 0.00261 A13 -0.00613 -0.00870 -0.00600 -0.00373 -0.00281 A14 0.00162 0.00936 0.06993 -0.00151 -0.00608 D1 -0.00825 -0.07969 -0.15146 -0.00157 0.00826 D2 0.07568 -0.06370 -0.32535 0.00008 0.00232 D3 -0.00636 -0.00940 -0.00579 0.00743 -0.01918 D4 -0.00042 0.00013 -0.02102 0.03387 0.00032 D5 -0.00247 -0.00367 0.00282 -0.00575 0.00389 D6 -0.02711 0.00105 0.05543 0.00060 -0.00520 D7 -0.03727 -0.08511 -0.20930 -0.05451 -0.01333 D8 0.05981 -0.15849 -0.85718 0.00472 0.01608 D9 -0.00245 0.01262 0.00747 -0.00139 -0.00221 D10 -0.00912 -0.09885 -0.49115 -0.00840 0.00976 D11 -0.00346 -0.00234 -0.00419 0.00263 0.00466 D12 -0.00906 -0.00226 0.02661 0.00224 0.00512 D13 0.00494 -0.00882 -0.14284 -0.00342 -0.00235 A6 A7 A8 A9 A10 A6 0.29948 A7 0.00458 13.68767 A8 0.02426 -13.07727 17.38992 A9 -0.01488 -0.36979 3.98207 5.01376 A10 0.00100 -0.07507 0.08875 0.08984 0.19433 A11 -0.01668 -0.00235 0.07601 0.86416 0.03486 A12 0.00030 -0.02149 0.02577 0.04240 -0.00592 A13 0.00209 0.03795 -0.10344 -0.28324 -0.00510 A14 -0.00262 0.05080 -0.12709 0.01843 0.00006 D1 -0.00748 -0.07501 -0.28371 -0.08698 0.00407 D2 -0.00646 -0.08045 -0.25235 0.03835 0.00356 D3 -0.00296 -0.03375 0.08632 0.01193 -0.01923 D4 -0.00892 0.00608 -0.05072 0.00391 0.00217 D5 -0.02464 0.01112 0.03081 -0.00854 0.00139 D6 -0.00404 -1.66597 1.78336 -0.10606 0.11611 D7 0.01202 1.98022 0.16036 1.96685 -0.10002 D8 0.00777 0.16152 -0.03156 0.02322 0.01394 D9 0.00146 -0.10732 0.16622 0.02445 0.00297 D10 -0.00276 -0.24993 2.17674 2.34840 0.00025 D11 0.00080 -0.10033 0.09836 -0.04815 -0.02813 D12 0.00164 -0.00387 -0.06335 -0.33030 -0.00260 D13 0.00337 0.05738 0.07416 0.02370 0.00208 A11 A12 A13 A14 D1 A11 1.37571 A12 0.16903 0.30008 A13 -0.10078 -0.00081 0.29082 A14 0.09911 -0.01823 0.07158 0.28382 D1 0.01699 0.00062 0.00148 -0.00439 0.24327 D2 -0.10839 0.00157 -0.00225 -0.01162 0.13507 D3 -0.02072 -0.00127 0.00102 0.00289 0.00550 D4 -0.00289 0.00035 -0.00024 -0.00495 0.00508 D5 0.00298 0.00048 0.00056 0.00308 0.00488 D6 0.10993 -0.01265 0.03056 0.00387 -0.00965 D7 -0.58350 0.00649 -0.03172 -0.12681 -0.09778 D8 -0.88221 -0.04274 0.08041 -0.15523 0.07680 D9 0.00518 0.01717 -0.00099 -0.00071 -0.00550 D10 -0.14840 -0.01532 -0.07693 -0.10114 -0.01511 D11 -0.00161 0.02524 0.00321 -0.00306 0.00455 D12 -0.16234 0.00095 0.01009 -0.07321 -0.00400 D13 -0.16612 0.00244 0.06171 0.00293 -0.00491 D2 D3 D4 D5 D6 D2 0.28535 D3 0.00580 0.11297 D4 -0.00470 -0.00942 0.12260 D5 0.02200 -0.02224 -0.01671 0.10125 D6 -0.00384 0.00591 0.00576 0.01486 3.60830 D7 0.12549 -0.05627 -0.07488 -0.01309 -3.61016 D8 0.34409 0.01202 0.02185 -0.02833 0.57840 D9 -0.00746 0.00753 -0.00932 -0.00018 0.37192 D10 0.15064 0.01586 0.00646 -0.02113 0.08430 D11 0.00540 -0.00173 0.00261 -0.00220 0.04313 D12 -0.00682 -0.00232 0.00352 -0.00083 -0.01191 D13 0.01960 0.00058 -0.00143 -0.00191 0.00954 D7 D8 D9 D10 D11 D7 5.55061 D8 0.41647 1.82618 D9 -0.35430 -0.13993 0.27780 D10 1.38046 0.97726 0.03399 1.97374 D11 -0.02520 0.02929 0.00600 -0.05994 0.10105 D12 0.01190 0.07661 -0.00743 -0.07609 -0.00513 D13 0.16666 0.27586 0.00509 0.24446 -0.01527 D12 D13 D12 0.22064 D13 -0.08256 0.23042 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 145.86363 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 65 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05105 -0.00001 0.00003 -0.00012 -0.00009 2.05096 B2 2.04866 -0.00001 0.00003 -0.00012 -0.00008 2.04857 B3 2.85012 -0.00001 0.00003 -0.00008 -0.00005 2.85006 B4 2.48632 -0.00001 -0.00001 -0.00004 -0.00005 2.48627 B5 2.02891 -0.00004 0.00004 -0.00017 -0.00013 2.02878 B6 2.02873 -0.00003 0.00000 -0.00008 -0.00008 2.02866 B7 2.03465 -0.00001 0.00001 -0.00003 -0.00002 2.03463 B8 7.65813 -0.00011 -0.00003 -0.00020 -0.00023 7.65790 B9 6.58557 0.00006 0.00000 0.00008 0.00008 6.58565 B10 2.48644 -0.00001 -0.00001 -0.00007 -0.00008 2.48636 B11 2.02925 -0.00005 -0.00003 -0.00007 -0.00010 2.02916 B12 2.84868 0.00004 -0.00004 0.00029 0.00025 2.84893 B13 2.03468 0.00000 0.00000 0.00001 0.00001 2.03469 B14 2.05143 -0.00011 0.00001 -0.00028 -0.00027 2.05116 B15 2.04871 -0.00002 -0.00001 0.00001 -0.00001 2.04871 A1 1.87918 0.00006 0.00005 0.00034 0.00039 1.87957 A2 1.92789 -0.00003 -0.00006 -0.00022 -0.00028 1.92761 A3 2.17496 0.00000 0.00001 -0.00004 -0.00004 2.17492 A4 2.12551 -0.00002 0.00000 -0.00007 -0.00007 2.12544 A5 2.12810 -0.00004 -0.00003 -0.00011 -0.00013 2.12796 A6 2.01799 0.00000 0.00000 0.00003 0.00003 2.01802 A7 1.58223 -0.00012 0.00004 0.00001 0.00005 1.58228 A8 1.34181 0.00009 0.00002 0.00010 0.00012 1.34193 A9 1.34211 -0.00004 -0.00002 -0.00010 -0.00012 1.34199 A10 1.38526 -0.00002 -0.00005 -0.00018 -0.00023 1.38503 A11 2.17488 -0.00001 0.00000 0.00002 0.00002 2.17489 A12 2.08916 0.00000 0.00000 0.00004 0.00004 2.08919 A13 1.91706 0.00001 0.00000 -0.00008 -0.00008 1.91699 A14 1.92734 0.00003 0.00000 0.00014 0.00014 1.92749 D1 2.09320 -0.00003 0.00000 0.00000 0.00000 2.09320 D2 0.41253 -0.00006 -0.00001 -0.00041 -0.00042 0.41211 D3 -0.03644 0.00000 -0.00009 0.00012 0.00003 -0.03641 D4 3.10152 -0.00001 0.00006 0.00001 0.00008 3.10160 D5 3.09274 0.00001 0.00001 0.00015 0.00016 3.09290 D6 1.12361 0.00001 0.00000 0.00018 0.00018 1.12379 D7 1.15957 0.00002 0.00000 0.00019 0.00018 1.15975 D8 -0.90859 0.00001 -0.00001 -0.00004 -0.00005 -0.90863 D9 1.29838 -0.00003 -0.00003 -0.00013 -0.00016 1.29822 D10 1.15998 -0.00003 0.00001 -0.00016 -0.00016 1.15983 D11 -1.93011 -0.00004 -0.00001 -0.00053 -0.00054 -1.93065 D12 -3.79884 -0.00004 -0.00008 -0.00014 -0.00022 -3.79906 D13 0.41251 0.00003 0.00000 0.00016 0.00017 0.41268 Item Value Threshold Pt 87 Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in energy=-1.649354D-07 Optimization completed. -- Optimized point # 87 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0853 -DE/DX = -0.0001 ! ! B2 1.0841 -DE/DX = 0.0001 ! ! B3 1.5082 -DE/DX = -0.0004 ! ! B4 1.3157 -DE/DX = -0.0006 ! ! B5 1.0736 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0001 ! ! B7 1.0767 -DE/DX = 0.0 ! ! B8 4.0524 -DE/DX = 0.0002 ! ! B9 3.485 -DE/DX = 0.0023 ! ! B10 1.3157 -DE/DX = -0.0006 ! ! B11 1.0738 -DE/DX = -0.0001 ! ! B12 1.5076 -DE/DX = 0.0001 ! ! B13 1.0767 -DE/DX = 0.0 ! ! B14 1.0854 -DE/DX = -0.0002 ! ! B15 1.0841 -DE/DX = 0.0 ! ! A1 107.6915 -DE/DX = 0.0001 ! ! A2 110.4441 -DE/DX = -0.0002 ! ! A3 124.6137 -DE/DX = -0.0022 ! ! A4 121.779 -DE/DX = 0.0 ! ! A5 121.9234 -DE/DX = -0.0004 ! ! A6 115.6239 -DE/DX = -0.0001 ! ! A7 90.658 -DE/DX = -0.0002 ! ! A8 76.8868 -DE/DX = -0.001 ! ! A9 76.8904 -DE/DX = -0.0004 ! ! A10 79.3562 -DE/DX = 0.0005 ! ! A11 124.6122 -DE/DX = -0.0018 ! ! A12 119.702 -DE/DX = 0.0001 ! ! A13 109.8352 -DE/DX = 0.0 ! ! A14 110.4368 -DE/DX = 0.0 ! ! D1 119.9314 -DE/DX = -0.0001 ! ! D2 23.6123 -DE/DX = -0.0003 ! ! D3 -2.0862 -DE/DX = -0.0002 ! ! D4 177.7088 -DE/DX = 0.0001 ! ! D5 177.2103 -DE/DX = 0.0 ! ! D6 64.3884 -DE/DX = -0.001 ! ! D7 66.4487 -DE/DX = 0.0004 ! ! D8 -52.0609 -DE/DX = 0.0023 ! ! D9 74.3823 -DE/DX = -0.0002 ! ! D10 66.4531 -DE/DX = -0.0007 ! ! D11 -110.6182 -DE/DX = 0.0 ! ! D12 -217.6701 -DE/DX = -0.0003 ! ! D13 23.6447 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.09561 NET REACTION COORDINATE UP TO THIS POINT = 8.65869 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.082481( 1) 3 3 H 1 1.086694( 2) 2 108.447( 16) 4 4 C 1 1.507111( 3) 3 110.154( 17) 2 119.924( 30) 0 5 5 C 4 1.316664( 4) 1 124.652( 18) 3 22.832( 31) 0 6 6 H 5 1.076660( 5) 4 121.578( 19) 1 -1.606( 32) 0 7 7 H 5 1.074142( 6) 4 121.569( 20) 1 177.358( 33) 0 8 8 H 4 1.076488( 7) 1 115.540( 21) 5 177.355( 34) 0 9 9 H 5 4.072200( 8) 4 90.301( 22) 1 64.452( 35) 0 10 10 C 5 3.501497( 9) 4 76.570( 23) 1 66.583( 36) 0 11 11 C 10 1.315229( 10) 5 76.628( 24) 4 -52.121( 37) 0 12 12 H 10 1.069505( 11) 5 79.531( 25) 4 74.186( 38) 0 13 13 C 11 1.510070( 12) 10 124.621( 26) 5 66.517( 39) 0 14 14 H 11 1.075666( 13) 10 119.846( 27) 5 -110.768( 40) 0 15 15 H 13 1.074410( 14) 11 109.650( 28) 10 -218.356( 41) 0 16 16 H 13 1.084358( 15) 11 110.459( 29) 10 23.160( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082481 3 1 0 1.030856 0.000000 -0.343860 4 6 0 -0.715914 1.226222 -0.505203 5 6 0 -0.352101 1.923771 -1.560983 6 1 0 0.523082 1.666157 -2.132721 7 1 0 -0.923577 2.766846 -1.902188 8 1 0 -1.606719 1.498814 0.034228 9 1 0 -1.117348 -1.273638 -3.963854 10 6 0 -1.340595 -1.149132 -2.917681 11 6 0 -0.481089 -1.491698 -1.982949 12 1 0 -2.293487 -0.727749 -2.676279 13 6 0 -0.702578 -1.299416 -0.501638 14 1 0 0.473907 -1.902893 -2.258552 15 1 0 -0.309112 -2.142960 0.034995 16 1 0 -1.762533 -1.235276 -0.282063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082481 0.000000 3 H 1.086694 1.759862 0.000000 4 C 1.507111 2.129999 2.140294 0.000000 5 C 2.502306 3.288278 2.663617 1.316664 0.000000 6 H 2.756482 3.658855 2.496785 2.092240 1.076660 7 H 3.482348 4.173330 3.728757 2.090027 1.074142 8 H 2.197536 2.434507 3.057155 1.076488 2.073488 9 H 4.310772 5.323168 4.397873 4.286340 4.072200 10 C 3.410361 4.372528 3.683591 3.442758 3.501497 11 C 2.527587 3.442887 2.682863 3.102574 3.443853 12 H 3.598913 4.462957 4.125658 3.319686 3.470364 13 C 1.560044 2.165994 2.172135 2.525676 3.410862 14 H 2.991095 3.874028 2.756309 3.779057 3.976462 15 H 2.165422 2.405215 2.555646 3.436378 4.368901 16 H 2.170712 2.548413 3.054955 2.684060 3.688432 6 7 8 9 10 6 H 0.000000 7 H 1.832343 0.000000 8 H 3.042979 2.413358 0.000000 9 H 3.832290 4.540211 4.889850 0.000000 10 C 3.466310 4.066941 3.974444 1.076948 0.000000 11 C 3.317052 4.282232 3.778784 2.091975 1.315229 12 H 3.736215 3.832501 3.574365 1.827332 1.069505 13 C 3.599624 4.306375 2.989100 3.487067 2.503381 14 H 3.571605 4.887373 4.599724 2.415804 2.072445 15 H 4.461044 5.313797 3.866045 4.171302 3.281760 16 H 4.131257 4.398367 2.756731 3.738090 2.670569 11 12 13 14 15 11 C 0.000000 12 H 2.085452 0.000000 13 C 1.510070 2.754425 0.000000 14 H 1.075666 3.035446 2.198875 0.000000 15 H 2.127396 3.645761 1.074410 2.435387 0.000000 16 H 2.144962 2.504350 1.084358 3.058412 1.742655 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.447 H2-C1-C4=109.5855 H3-C1-C4=110.154 C1-C4-C5=124.6515 C4-C5-H6=121.5778 C4-C5-H7=121.5691 H6-C5-H7=116.8455 C1-C4-H8=115.5399 C5-C4-H8=119.7564 C4-C5-H9= 90.3008 H6-C5-H9= 69.6068 H7-C5-H9=109.1994 C4-C5-C10= 76.5703 H6-C5-C10= 79.2654 H7-C5-C10=114.5531 H9-C5-C10= 13.8918 C5-C10-C11= 76.6277 C5-C10-H12= 79.5311 C11-C10-H12=121.6316 C10-C11-C13=124.6211 C10-C11-H14=119.8457 C13-C11-H14=115.4823 C11-C13-H15=109.6497 C11-C13-H16=110.4593 H15-C13-H16=107.6544 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740594 1.145403 0.250509 2 1 0 1.204117 2.082573 -0.029888 3 1 0 0.748220 1.068771 1.334471 4 6 0 1.509403 0.000014 -0.356451 5 6 0 1.733560 -1.151437 0.241477 6 1 0 1.390659 -1.342253 1.244075 7 1 0 2.252868 -1.950616 -0.253914 8 1 0 1.849469 0.152737 -1.366331 9 1 0 -2.259558 -1.950052 0.247610 10 6 0 -1.734173 -1.148491 -0.243601 11 6 0 -1.510052 -0.000011 0.356891 12 1 0 -1.398464 -1.334385 -1.241892 13 6 0 -0.737679 1.148006 -0.247930 14 1 0 -1.851012 0.152118 1.365682 15 1 0 -1.200466 2.078416 0.025058 16 1 0 -0.745742 1.081794 -1.330234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9445552 2.7825815 2.0153484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6504148916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689696095 A.U. after 10 cycles Convg = 0.3582D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001292237 -0.000168572 -0.003547744 2 1 0.001336895 -0.000219643 0.001797725 3 1 -0.001356583 -0.000197332 0.001716496 4 6 0.000374536 0.001021880 -0.000843861 5 6 0.000425202 -0.000301181 0.001148276 6 1 -0.001752743 0.001472620 0.001036653 7 1 0.001125724 0.000076521 -0.000203930 8 1 -0.000219028 0.000154199 -0.000053914 9 1 -0.001105650 0.000246953 0.002257948 10 6 0.003225179 -0.003318713 -0.003465943 11 6 -0.000582115 -0.000113966 0.001783505 12 1 -0.002904456 0.001187836 -0.000008157 13 6 -0.003645931 0.005767688 -0.005162370 14 1 0.000709066 -0.000113069 -0.000329547 15 1 0.003208637 -0.005645094 0.004275976 16 1 -0.000130969 0.000149874 -0.000401113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005767688 RMS 0.002155608 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.001798( 1) 3 H 1 -0.001830( 2) 2 -0.002735( 16) 4 C 1 0.001070( 3) 3 0.000092( 17) 2 0.000426( 30) 0 5 C 4 -0.001454( 4) 1 -0.002089( 18) 3 -0.000198( 31) 0 6 H 5 -0.002328( 5) 4 0.001632( 19) 1 -0.000874( 32) 0 7 H 5 -0.000474( 6) 4 0.001819( 20) 1 0.000927( 33) 0 8 H 4 0.000193( 7) 1 0.000370( 21) 5 -0.000118( 34) 0 9 H 5 -0.001318( 8) 4 -0.015224( 22) 1 0.006573( 35) 0 10 C 5 0.003146( 9) 4 0.014332( 23) 1 -0.006182( 36) 0 11 C 10 -0.000182( 10) 5 -0.002580( 24) 4 0.003631( 37) 0 12 H 10 0.003054( 11) 5 0.000690( 25) 4 0.001263( 38) 0 13 C 11 -0.001145( 12) 10 -0.003701( 26) 5 -0.000316( 39) 0 14 H 11 0.000757( 13) 10 -0.000277( 27) 5 0.000317( 40) 0 15 H 13 0.007743( 14) 11 0.000865( 28) 10 0.001070( 41) 0 16 H 13 0.000056( 15) 11 -0.000819( 29) 10 -0.000372( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015223986 RMS 0.004010001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 88 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36842 B2 0.00385 0.36824 B3 0.01222 0.00485 0.46647 B4 0.01286 -0.00689 0.09572 0.78038 B5 -0.00092 -0.00215 -0.00068 0.00263 0.39345 B6 0.00150 -0.00115 0.00763 0.01095 0.00253 B7 0.00065 -0.00107 0.00497 0.00349 -0.00032 B8 -0.00380 -0.00556 0.00898 0.01060 -0.00497 B9 0.01604 0.01942 -0.05991 -0.06288 -0.00082 B10 -0.00862 -0.00914 -0.02667 0.01013 -0.00719 B11 0.00123 -0.00116 0.00734 0.00231 -0.00160 B12 -0.00312 0.00721 0.02794 -0.02330 -0.00016 B13 0.00063 -0.00067 -0.00420 0.00056 -0.00059 B14 0.00523 0.00063 -0.00235 0.00085 -0.00182 B15 0.00028 -0.00099 0.00648 -0.00604 0.00099 A1 0.00769 0.02339 -0.04849 -0.04136 -0.00085 A2 -0.00645 0.00868 0.00361 0.00799 -0.00012 A3 0.03622 -0.02161 0.12398 0.24876 -0.01145 A4 -0.00006 -0.00355 -0.01413 0.01058 -0.00160 A5 0.00224 -0.00356 0.00971 0.00943 -0.02247 A6 -0.00011 0.00361 0.04240 -0.03984 -0.00605 A7 -0.02704 -0.02445 -0.01517 0.07034 -0.03232 A8 0.10100 0.05205 -0.06583 -0.02470 0.04810 A9 0.00067 0.01259 -0.34765 -0.26432 -0.01041 A10 -0.00004 0.00501 0.01024 0.00308 0.00198 A11 -0.00296 -0.01987 -0.14071 -0.00974 -0.00548 A12 -0.00054 -0.00206 -0.00381 -0.00319 0.00031 A13 0.00121 -0.00076 0.04065 0.02537 0.00185 A14 -0.00093 0.00178 -0.01886 -0.00066 0.00181 D1 -0.00487 -0.00238 0.02603 -0.03856 -0.00323 D2 -0.01874 0.00894 -0.00626 -0.07590 -0.00451 D3 -0.00384 -0.00170 -0.00974 0.00090 0.00080 D4 -0.00048 -0.00025 -0.00228 0.00031 0.00202 D5 0.00170 -0.00144 -0.00425 0.01342 -0.00074 D6 -0.02657 -0.00793 0.01235 0.01109 0.00553 D7 0.05682 0.05088 0.02171 -0.08687 -0.00219 D8 -0.01553 0.03239 0.08966 -0.18805 0.00108 D9 -0.00267 -0.00210 0.00648 0.00971 -0.00085 D10 -0.00759 0.01361 -0.12763 -0.24607 -0.00917 D11 -0.00417 -0.00220 0.00644 0.00382 -0.00193 D12 0.00265 0.00124 0.07021 0.04656 0.00168 D13 0.00151 0.00320 0.00706 -0.03808 -0.00070 B6 B7 B8 B9 B10 B6 0.39365 B7 0.00173 0.38812 B8 0.00044 -0.00228 0.16590 B9 -0.00279 0.00359 -0.10841 0.38550 B10 0.00699 0.00266 -0.00855 -0.03488 0.77673 B11 0.00088 0.00108 0.00292 -0.00939 0.01410 B12 -0.00271 0.00363 0.00188 -0.07880 0.08845 B13 0.00036 -0.00153 -0.00245 0.00184 0.00905 B14 -0.00010 0.00045 -0.00663 0.01154 0.00527 B15 -0.00021 0.00073 0.00223 0.00513 0.00042 A1 -0.00225 0.00231 -0.00122 -0.01502 0.01247 A2 -0.00357 0.00539 -0.00303 -0.00116 0.00932 A3 0.01334 -0.02750 0.01861 -0.03850 0.03937 A4 -0.02007 0.00294 -0.00438 -0.00582 -0.00813 A5 0.00339 -0.00290 -0.00377 -0.00397 -0.00869 A6 0.00056 0.00038 0.00081 -0.00149 -0.00730 A7 -0.00176 0.00055 1.25383 -0.71449 -0.11855 A8 0.00651 -0.00762 -1.17573 1.59401 -0.10833 A9 0.01002 0.00550 0.01171 0.94208 0.08905 A10 -0.00455 -0.00014 -0.00228 0.03250 -0.00491 A11 -0.00016 0.00344 -0.00163 -0.00246 0.33448 A12 -0.00063 0.00091 -0.00285 0.00863 0.04300 A13 0.00174 0.00008 0.00211 -0.03256 -0.02713 A14 0.00025 -0.00032 0.00322 -0.02267 0.02798 D1 0.00143 0.00079 -0.00376 -0.03567 0.04169 D2 0.00328 0.00132 -0.00605 0.01715 0.00040 D3 0.00112 -0.00261 0.00164 -0.01479 -0.00030 D4 0.00053 0.00171 0.00029 0.01104 0.00232 D5 -0.00281 0.00403 0.00056 0.00087 -0.00126 D6 0.02252 0.00688 -0.17624 0.10417 0.11408 D7 -0.00967 -0.00472 0.21244 0.40403 -0.36506 D8 0.00202 0.00617 0.00623 0.14644 -0.22834 D9 0.00383 0.00008 -0.00241 -0.00192 0.04608 D10 0.00667 0.00593 0.00929 0.51927 -0.06925 D11 -0.00043 -0.00031 0.00263 -0.00812 -0.00257 D12 0.00299 0.00109 0.00136 -0.03417 -0.04587 D13 0.00076 0.00046 0.00201 0.04554 -0.03930 B11 B12 B13 B14 B15 B11 0.39654 B12 -0.00281 0.47390 B13 -0.00093 0.01047 0.38655 B14 0.00205 0.00638 0.00049 0.37316 B15 -0.00015 0.00492 0.00009 0.00531 0.37065 A1 -0.00250 0.05047 -0.00090 -0.00064 -0.00158 A2 0.00234 0.00522 0.00034 0.00033 0.00046 A3 0.00013 -0.14887 0.00255 0.00570 -0.01142 A4 0.00395 0.01021 -0.00354 0.00243 -0.00046 A5 0.00324 0.00248 -0.00264 0.00457 0.00284 A6 -0.00005 -0.00413 -0.00070 -0.00077 0.00214 A7 0.01584 0.05595 0.02042 -0.06150 0.00527 A8 -0.03581 -0.45427 -0.02042 0.08186 0.01393 A9 0.01502 -0.13949 -0.00941 0.06127 0.02048 A10 -0.00597 0.01289 -0.00243 0.00015 0.00195 A11 -0.00031 0.05477 -0.02207 0.03221 -0.02913 A12 0.00460 -0.04161 0.00200 0.00150 -0.00380 A13 -0.00154 0.04930 -0.00037 -0.00212 -0.01009 A14 0.00152 0.04913 0.00399 -0.01065 -0.00182 D1 0.00386 0.05538 0.00112 0.00458 0.00282 D2 0.00324 0.05590 0.00007 0.00296 0.00384 D3 -0.00113 -0.00224 0.00072 -0.00551 -0.00119 D4 0.00482 0.01010 -0.00212 0.00601 -0.00015 D5 -0.00069 -0.00685 -0.00124 -0.00305 -0.00083 D6 -0.06754 0.02843 0.00159 0.03019 0.00376 D7 0.06337 -0.18594 -0.00172 -0.01634 0.01754 D8 -0.02280 0.08676 -0.00772 -0.02252 0.03239 D9 0.00000 -0.01522 0.00475 0.00564 0.00039 D10 0.00885 0.00181 0.00449 0.01480 0.03968 D11 0.00313 0.00066 -0.00518 -0.00249 0.00275 D12 0.00561 -0.01565 0.00383 0.00821 0.01562 D13 -0.00592 0.00302 -0.00212 -0.01866 -0.00393 A1 A2 A3 A4 A5 A1 0.27852 A2 0.08585 0.31170 A3 -0.13579 0.09298 1.29311 A4 -0.00077 0.00624 -0.04532 0.26296 A5 -0.00284 0.00383 -0.00214 0.08982 0.25745 A6 0.00034 0.02974 0.14416 -0.02213 0.00571 A7 0.00981 -0.00693 0.19618 -0.02492 -0.02349 A8 -0.25390 0.03830 0.57033 -0.01622 -0.02288 A9 -0.06268 -0.04427 0.06659 -0.00848 -0.00600 A10 -0.00674 -0.00232 0.03159 0.00210 0.01047 A11 0.00319 0.06299 0.40960 0.00311 -0.00109 A12 0.00266 0.00053 0.00394 0.00145 0.00261 A13 -0.00613 -0.00870 -0.00600 -0.00373 -0.00281 A14 0.00162 0.00936 0.06993 -0.00151 -0.00608 D1 -0.00825 -0.07969 -0.15146 -0.00157 0.00826 D2 0.07568 -0.06370 -0.32535 0.00008 0.00232 D3 -0.00636 -0.00940 -0.00579 0.00743 -0.01918 D4 -0.00042 0.00013 -0.02102 0.03387 0.00032 D5 -0.00247 -0.00367 0.00282 -0.00575 0.00389 D6 -0.02711 0.00105 0.05543 0.00060 -0.00520 D7 -0.03727 -0.08511 -0.20930 -0.05451 -0.01333 D8 0.05981 -0.15849 -0.85718 0.00472 0.01608 D9 -0.00245 0.01262 0.00747 -0.00139 -0.00221 D10 -0.00912 -0.09885 -0.49115 -0.00840 0.00976 D11 -0.00346 -0.00234 -0.00419 0.00263 0.00466 D12 -0.00906 -0.00226 0.02661 0.00224 0.00512 D13 0.00494 -0.00882 -0.14284 -0.00342 -0.00235 A6 A7 A8 A9 A10 A6 0.29948 A7 0.00458 13.68767 A8 0.02426 -13.07727 17.38992 A9 -0.01488 -0.36979 3.98207 5.01376 A10 0.00100 -0.07507 0.08875 0.08984 0.19433 A11 -0.01668 -0.00235 0.07601 0.86416 0.03486 A12 0.00030 -0.02149 0.02577 0.04240 -0.00592 A13 0.00209 0.03795 -0.10344 -0.28324 -0.00510 A14 -0.00262 0.05080 -0.12709 0.01843 0.00006 D1 -0.00748 -0.07501 -0.28371 -0.08698 0.00407 D2 -0.00646 -0.08045 -0.25235 0.03835 0.00356 D3 -0.00296 -0.03375 0.08632 0.01193 -0.01923 D4 -0.00892 0.00608 -0.05072 0.00391 0.00217 D5 -0.02464 0.01112 0.03081 -0.00854 0.00139 D6 -0.00404 -1.66597 1.78336 -0.10606 0.11611 D7 0.01202 1.98022 0.16036 1.96685 -0.10002 D8 0.00777 0.16152 -0.03156 0.02322 0.01394 D9 0.00146 -0.10732 0.16622 0.02445 0.00297 D10 -0.00276 -0.24993 2.17674 2.34840 0.00025 D11 0.00080 -0.10033 0.09836 -0.04815 -0.02813 D12 0.00164 -0.00387 -0.06335 -0.33030 -0.00260 D13 0.00337 0.05738 0.07416 0.02370 0.00208 A11 A12 A13 A14 D1 A11 1.37571 A12 0.16903 0.30008 A13 -0.10078 -0.00081 0.29082 A14 0.09911 -0.01823 0.07158 0.28382 D1 0.01699 0.00062 0.00148 -0.00439 0.24327 D2 -0.10839 0.00157 -0.00225 -0.01162 0.13507 D3 -0.02072 -0.00127 0.00102 0.00289 0.00550 D4 -0.00289 0.00035 -0.00024 -0.00495 0.00508 D5 0.00298 0.00048 0.00056 0.00308 0.00488 D6 0.10993 -0.01265 0.03056 0.00387 -0.00965 D7 -0.58350 0.00649 -0.03172 -0.12681 -0.09778 D8 -0.88221 -0.04274 0.08041 -0.15523 0.07680 D9 0.00518 0.01717 -0.00099 -0.00071 -0.00550 D10 -0.14840 -0.01532 -0.07693 -0.10114 -0.01511 D11 -0.00161 0.02524 0.00321 -0.00306 0.00455 D12 -0.16234 0.00095 0.01009 -0.07321 -0.00400 D13 -0.16612 0.00244 0.06171 0.00293 -0.00491 D2 D3 D4 D5 D6 D2 0.28535 D3 0.00580 0.11297 D4 -0.00470 -0.00942 0.12260 D5 0.02200 -0.02224 -0.01671 0.10125 D6 -0.00384 0.00591 0.00576 0.01486 3.60830 D7 0.12549 -0.05627 -0.07488 -0.01309 -3.61016 D8 0.34409 0.01202 0.02185 -0.02833 0.57840 D9 -0.00746 0.00753 -0.00932 -0.00018 0.37192 D10 0.15064 0.01586 0.00646 -0.02113 0.08430 D11 0.00540 -0.00173 0.00261 -0.00220 0.04313 D12 -0.00682 -0.00232 0.00352 -0.00083 -0.01191 D13 0.01960 0.00058 -0.00143 -0.00191 0.00954 D7 D8 D9 D10 D11 D7 5.55061 D8 0.41647 1.82618 D9 -0.35430 -0.13993 0.27780 D10 1.38046 0.97726 0.03399 1.97374 D11 -0.02520 0.02929 0.00600 -0.05994 0.10105 D12 0.01190 0.07661 -0.00743 -0.07609 -0.00513 D13 0.16666 0.27586 0.00509 0.24446 -0.01527 D12 D13 D12 0.22064 D13 -0.08256 0.23042 ANGLE THETA= 72.88176 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 63 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04559 0.00181 0.00000 0.00510 0.00510 2.05070 B2 2.05355 -0.00181 0.00000 -0.00462 -0.00462 2.04894 B3 2.84803 0.00007 0.00000 0.00077 0.00077 2.84880 B4 2.48813 -0.00070 0.00000 -0.00181 -0.00181 2.48633 B5 2.03459 -0.00214 0.00000 -0.00538 -0.00538 2.02921 B6 2.02983 -0.00036 0.00000 -0.00128 -0.00128 2.02855 B7 2.03427 0.00020 0.00000 0.00034 0.00034 2.03461 B8 7.69534 -0.00045 0.00000 -0.00282 -0.00282 7.69253 B9 6.61687 0.00286 0.00000 -0.00022 -0.00022 6.61665 B10 2.48542 0.00005 0.00000 0.00097 0.00097 2.48639 B11 2.02107 0.00309 0.00000 0.00749 0.00749 2.02856 B12 2.85362 -0.00041 0.00000 -0.00259 -0.00259 2.85103 B13 2.03271 0.00074 0.00000 0.00195 0.00195 2.03467 B14 2.03034 0.00759 0.00000 0.01995 0.01995 2.05029 B15 2.04914 -0.00008 0.00000 -0.00047 -0.00047 2.04867 A1 1.89276 -0.00136 0.00000 -0.01043 -0.01043 1.88232 A2 1.92255 0.00029 0.00000 0.00429 0.00429 1.92684 A3 2.17558 -0.00063 0.00000 -0.00059 -0.00059 2.17499 A4 2.12193 0.00079 0.00000 0.00309 0.00309 2.12502 A5 2.12178 0.00060 0.00000 0.00456 0.00456 2.12634 A6 2.01655 0.00010 0.00000 0.00097 0.00097 2.01752 A7 1.57605 -0.00217 0.00000 0.00006 0.00006 1.57611 A8 1.33640 0.00047 0.00000 0.00063 0.00063 1.33704 A9 1.33741 -0.00060 0.00000 -0.00049 -0.00049 1.33691 A10 1.38808 0.00048 0.00000 0.00034 0.00034 1.38842 A11 2.17505 -0.00036 0.00000 -0.00006 -0.00006 2.17499 A12 2.09170 -0.00031 0.00000 -0.00196 -0.00196 2.08974 A13 1.91375 0.00014 0.00000 0.00226 0.00226 1.91601 A14 1.92788 -0.00005 0.00000 -0.00034 -0.00034 1.92753 D1 2.09306 -0.00003 0.00000 -0.00034 -0.00034 2.09272 D2 0.39849 0.00010 0.00000 0.00455 0.00455 0.40303 D3 -0.02803 -0.00042 0.00000 -0.00401 -0.00401 -0.03204 D4 3.09548 0.00034 0.00000 0.00313 0.00313 3.09860 D5 3.09543 -0.00014 0.00000 -0.00122 -0.00122 3.09422 D6 1.12491 0.00046 0.00000 0.00043 0.00043 1.12534 D7 1.16208 -0.00056 0.00000 -0.00053 -0.00053 1.16155 D8 -0.90969 0.00070 0.00000 0.00040 0.00040 -0.90929 D9 1.29480 0.00035 0.00000 0.00261 0.00261 1.29740 D10 1.16094 -0.00043 0.00000 -0.00028 -0.00028 1.16066 D11 -1.93326 0.00010 0.00000 0.00127 0.00127 -1.93199 D12 -3.81103 0.00023 0.00000 0.00346 0.00346 -3.80757 D13 0.40422 -0.00022 0.00000 0.00124 0.00124 0.40545 Item Value Threshold Pt 88 Converged? Maximum Force 0.007594 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.019948 0.001800 NO RMS Displacement 0.004351 0.001200 NO Predicted change in energy=-1.422897D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085183( 1) 3 3 H 1 1.084250( 2) 2 107.849( 16) 4 4 C 1 1.507517( 3) 3 110.400( 17) 2 119.904( 30) 0 5 5 C 4 1.315708( 4) 1 124.617( 18) 3 23.092( 31) 0 6 6 H 5 1.073810( 5) 4 121.755( 19) 1 -1.836( 32) 0 7 7 H 5 1.073462( 6) 4 121.830( 20) 1 177.537( 33) 0 8 8 H 4 1.076669( 7) 1 115.595( 21) 5 177.285( 34) 0 9 9 H 5 4.070710( 8) 4 90.304( 22) 1 64.477( 35) 0 10 10 C 5 3.501381( 9) 4 76.607( 23) 1 66.552( 36) 0 11 11 C 10 1.315742( 10) 5 76.599( 24) 4 -52.098( 37) 0 12 12 H 10 1.073470( 11) 5 79.551( 25) 4 74.336( 38) 0 13 13 C 11 1.508701( 12) 10 124.618( 26) 5 66.501( 39) 0 14 14 H 11 1.076699( 13) 10 119.733( 27) 5 -110.695( 40) 0 15 15 H 13 1.084966( 14) 11 109.779( 28) 10 -218.158( 41) 0 16 16 H 13 1.084109( 15) 11 110.440( 29) 10 23.231( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085183 3 1 0 1.032061 0.000000 -0.332336 4 6 0 -0.716094 1.224852 -0.509465 5 6 0 -0.348414 1.921385 -1.563382 6 1 0 0.529092 1.669960 -2.128924 7 1 0 -0.914392 2.765090 -1.910011 8 1 0 -1.610813 1.496299 0.024400 9 1 0 -1.098135 -1.277789 -3.966271 10 6 0 -1.323213 -1.154201 -2.923603 11 6 0 -0.468075 -1.494013 -1.983154 12 1 0 -2.282078 -0.732230 -2.689391 13 6 0 -0.698334 -1.300483 -0.504740 14 1 0 0.490290 -1.902511 -2.255087 15 1 0 -0.300048 -2.148172 0.042931 16 1 0 -1.759544 -1.239505 -0.291655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085183 0.000000 3 H 1.084250 1.753428 0.000000 4 C 1.507517 2.134468 2.141889 0.000000 5 C 2.501455 3.290594 2.667003 1.315708 0.000000 6 H 2.756995 3.660490 2.503891 2.090755 1.073810 7 H 3.482812 4.177682 3.731416 2.091216 1.073462 8 H 2.198687 2.441084 3.057934 1.076669 2.072535 9 H 4.309287 5.325019 4.401814 4.284703 4.070710 10 C 3.410356 4.376464 3.687026 3.443334 3.501381 11 C 2.526672 3.444685 2.684713 3.102499 3.443178 12 H 3.602342 4.471180 4.132238 3.321830 3.471114 13 C 1.560029 2.169512 2.171462 2.525402 3.409341 14 H 2.990877 3.875220 2.758629 3.779280 3.975432 15 H 2.169450 2.406441 2.555383 3.443186 4.375372 16 H 2.171965 2.555005 3.054683 2.685011 3.687791 6 7 8 9 10 6 H 0.000000 7 H 1.825070 0.000000 8 H 3.040749 2.415942 0.000000 9 H 3.835746 4.539476 4.887112 0.000000 10 C 3.469645 4.068826 3.974744 1.073821 0.000000 11 C 3.320591 4.283050 3.778636 2.092005 1.315742 12 H 3.739963 3.835264 3.575137 1.824768 1.073470 13 C 3.601123 4.307013 2.989080 3.484617 2.502553 14 H 3.574909 4.886585 4.600283 2.416925 2.072601 15 H 4.470186 5.322739 3.873063 4.179499 3.291682 16 H 4.132602 4.401152 2.758013 3.733863 2.669235 11 12 13 14 15 11 C 0.000000 12 H 2.090381 0.000000 13 C 1.508701 2.757509 0.000000 14 H 1.076699 3.040428 2.199767 0.000000 15 H 2.135691 3.660453 1.084966 2.442513 0.000000 16 H 2.143324 2.505895 1.084109 3.058823 1.751501 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8492 H2-C1-C4=109.752 H3-C1-C4=110.3996 C1-C4-C5=124.6175 C4-C5-H6=121.755 C4-C5-H7=121.8303 H6-C5-H7=116.412 C1-C4-H8=115.5954 C5-C4-H8=119.7321 C4-C5-H9= 90.3044 H6-C5-H9= 69.8553 H7-C5-H9=109.2674 C4-C5-C10= 76.6066 H6-C5-C10= 79.4694 H7-C5-C10=114.7182 H9-C5-C10= 13.8513 C5-C10-C11= 76.5995 C5-C10-H12= 79.5507 C11-C10-H12=121.7432 C10-C11-C13=124.6176 C10-C11-H14=119.7331 C13-C11-H14=115.5949 C11-C13-H15=109.7794 C11-C13-H16=110.4396 H15-C13-H16=107.7023 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740225 1.145259 -0.249541 2 1 0 -1.204854 2.086106 0.027133 3 1 0 -0.749155 1.075705 -1.331521 4 6 0 -1.509427 -0.000603 0.357039 5 6 0 -1.733190 -1.150658 -0.241618 6 1 0 -1.395417 -1.341722 -1.242854 7 1 0 -2.254220 -1.951624 0.247569 8 1 0 -1.848969 0.150321 1.367559 9 1 0 2.258330 -1.949674 -0.246125 10 6 0 1.734674 -1.149102 0.241688 11 6 0 1.509742 0.000651 -0.357187 12 1 0 1.398600 -1.339459 1.243265 13 6 0 0.737907 1.146364 0.249271 14 1 0 1.850025 0.152120 -1.367408 15 1 0 1.200983 2.087914 -0.026768 16 1 0 0.747788 1.078849 1.331230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9434718 2.7824659 2.0150906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6117660478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689853511 A.U. after 12 cycles Convg = 0.7972D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170874 -0.000086585 -0.000701323 2 1 0.000238078 -0.000132833 0.000019856 3 1 -0.000016007 0.000005989 0.000139133 4 6 0.000168700 0.000438024 0.000154751 5 6 0.000133158 0.001181030 0.000954557 6 1 0.000055769 0.000337643 0.000146894 7 1 0.000153029 0.000292564 0.000073954 8 1 -0.000046143 -0.000007411 -0.000016484 9 1 -0.000095147 -0.000192246 0.000151906 10 6 0.000040142 -0.001849543 -0.000561029 11 6 -0.000218534 -0.000319934 0.000317965 12 1 -0.000234405 -0.000074173 -0.000108831 13 6 -0.000392756 0.000327855 -0.000621013 14 1 0.000037995 0.000087314 0.000028995 15 1 0.000094065 -0.000122948 0.000137200 16 1 -0.000088819 0.000115252 -0.000116532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849543 RMS 0.000416113 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000020( 1) 3 H 1 -0.000058( 2) 2 -0.000488( 16) 4 C 1 0.000177( 3) 3 -0.000196( 17) 2 0.000259( 30) 0 5 C 4 -0.000583( 4) 1 -0.002114( 18) 3 -0.000049( 31) 0 6 H 5 -0.000111( 5) 4 0.000322( 19) 1 -0.000549( 32) 0 7 H 5 0.000125( 6) 4 0.000173( 20) 1 0.000521( 33) 0 8 H 4 0.000028( 7) 1 0.000021( 21) 5 -0.000072( 34) 0 9 H 5 0.000079( 8) 4 -0.001927( 22) 1 0.000085( 35) 0 10 C 5 0.002184( 9) 4 0.000100( 23) 1 -0.000676( 36) 0 11 C 10 -0.000573( 10) 5 -0.000922( 24) 4 0.002433( 37) 0 12 H 10 0.000156( 11) 5 0.000415( 25) 4 0.000155( 38) 0 13 C 11 -0.000488( 12) 10 -0.001990( 26) 5 -0.000519( 39) 0 14 H 11 -0.000007( 13) 10 0.000061( 27) 5 0.000167( 40) 0 15 H 13 0.000200( 14) 11 0.000080( 28) 10 0.000070( 41) 0 16 H 13 0.000071( 15) 11 -0.000242( 29) 10 -0.000242( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002433215 RMS 0.000800074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 88 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36853 B2 0.00394 0.36797 B3 0.01050 0.00670 0.46443 B4 0.01225 -0.00636 0.09620 0.78093 B5 -0.00114 -0.00217 0.00142 0.00343 0.39383 B6 0.00075 -0.00045 0.00774 0.01147 0.00349 B7 0.00058 -0.00098 0.00476 0.00347 -0.00024 B8 -0.00351 -0.00600 0.01058 0.01092 -0.00525 B9 0.01574 0.01982 -0.06108 -0.06306 -0.00050 B10 -0.00844 -0.00928 -0.02695 0.00992 -0.00743 B11 0.00074 -0.00036 0.00409 0.00160 -0.00114 B12 -0.00068 0.00466 0.03021 -0.02417 -0.00316 B13 0.00096 -0.00092 -0.00475 0.00017 -0.00104 B14 0.00583 0.00081 -0.00957 -0.00183 -0.00293 B15 0.00004 -0.00075 0.00633 -0.00593 0.00129 A1 0.00845 0.02238 -0.04572 -0.04098 -0.00169 A2 -0.00598 0.00824 0.00363 0.00769 -0.00072 A3 0.03527 -0.02064 0.12332 0.24917 -0.01028 A4 -0.00068 -0.00278 -0.01586 0.01043 -0.00090 A5 0.00131 -0.00245 0.00744 0.00931 -0.02141 A6 -0.00048 0.00402 0.04180 -0.03979 -0.00561 A7 -0.02165 -0.03131 0.00179 0.07221 -0.03835 A8 0.10085 0.05370 -0.08029 -0.02918 0.04759 A9 -0.00156 0.01468 -0.34745 -0.26281 -0.00756 A10 0.00030 0.00469 0.01018 0.00284 0.00154 A11 -0.00528 -0.01770 -0.14051 -0.00817 -0.00252 A12 -0.00080 -0.00184 -0.00364 -0.00297 0.00064 A13 0.00196 -0.00143 0.04035 0.02479 0.00089 A14 -0.00037 0.00115 -0.01790 -0.00072 0.00114 D1 -0.00647 -0.00073 0.02480 -0.03791 -0.00125 D2 -0.02048 0.01069 -0.00726 -0.07508 -0.00234 D3 -0.00265 -0.00294 -0.00863 0.00048 -0.00066 D4 -0.00197 0.00131 -0.00367 0.00084 0.00384 D5 0.00163 -0.00138 -0.00425 0.01346 -0.00066 D6 -0.02585 -0.00797 0.00627 0.00870 0.00432 D7 0.05832 0.04878 0.02825 -0.08577 -0.00378 D8 -0.01435 0.03132 0.08923 -0.18896 -0.00045 D9 -0.00318 -0.00147 0.00502 0.00958 -0.00027 D10 -0.00857 0.01463 -0.12848 -0.24570 -0.00796 D11 -0.00477 -0.00158 0.00589 0.00403 -0.00120 D12 0.00205 0.00195 0.06880 0.04650 0.00237 D13 0.00202 0.00267 0.00753 -0.03826 -0.00132 B6 B7 B8 B9 B10 B6 0.39410 B7 0.00168 0.38810 B8 0.00093 -0.00218 0.16537 B9 -0.00310 0.00352 -0.10797 0.38514 B10 0.00678 0.00266 -0.00862 -0.03486 0.77680 B11 -0.00017 0.00090 0.00392 -0.01025 0.01426 B12 -0.00311 0.00390 -0.00025 -0.07727 0.08890 B13 -0.00004 -0.00153 -0.00256 0.00188 0.00918 B14 -0.00334 0.00016 -0.00555 0.01036 0.00607 B15 -0.00014 0.00071 0.00242 0.00499 0.00037 A1 -0.00155 0.00249 -0.00232 -0.01414 0.01242 A2 -0.00381 0.00543 -0.00336 -0.00095 0.00944 A3 0.01359 -0.02760 0.01940 -0.03905 0.03918 A4 -0.02043 0.00281 -0.00360 -0.00644 -0.00814 A5 0.00297 -0.00307 -0.00267 -0.00483 -0.00873 A6 0.00052 0.00032 0.00118 -0.00177 -0.00735 A7 0.00218 0.00170 1.24664 -0.70873 -0.11863 A8 0.00076 -0.00829 -1.17263 1.59106 -0.10709 A9 0.01131 0.00535 0.01319 0.94114 0.08845 A10 -0.00476 -0.00012 -0.00250 0.03264 -0.00482 A11 0.00117 0.00328 -0.00008 -0.00344 0.33385 A12 -0.00043 0.00090 -0.00271 0.00855 0.04291 A13 0.00122 0.00012 0.00167 -0.03229 -0.02690 A14 0.00033 -0.00024 0.00264 -0.02223 0.02804 D1 0.00181 0.00062 -0.00241 -0.03663 0.04138 D2 0.00382 0.00115 -0.00466 0.01618 0.00003 D3 0.00092 -0.00247 0.00059 -0.01405 -0.00008 D4 0.00078 0.00154 0.00159 0.01011 0.00205 D5 -0.00277 0.00402 0.00061 0.00084 -0.00128 D6 0.01968 0.00666 -0.17547 0.10327 0.11481 D7 -0.00784 -0.00432 0.21006 0.40600 -0.36525 D8 0.00121 0.00623 0.00551 0.14687 -0.22799 D9 0.00352 -0.00002 -0.00176 -0.00244 0.04607 D10 0.00685 0.00583 0.01014 0.51866 -0.06943 D11 -0.00033 -0.00037 0.00315 -0.00849 -0.00268 D12 0.00275 0.00099 0.00206 -0.03472 -0.04590 D13 0.00067 0.00052 0.00157 0.04586 -0.03920 B11 B12 B13 B14 B15 B11 0.39464 B12 0.00155 0.47155 B13 -0.00066 0.01135 0.38681 B14 0.00027 0.01664 0.00196 0.37641 B15 -0.00055 0.00505 -0.00001 0.00429 0.37065 A1 -0.00037 0.04686 -0.00096 0.00238 -0.00126 A2 0.00302 0.00535 0.00058 0.00234 0.00043 A3 -0.00148 -0.14828 0.00217 0.00168 -0.01144 A4 0.00241 0.01242 -0.00358 -0.00008 -0.00065 A5 0.00107 0.00534 -0.00274 0.00081 0.00260 A6 -0.00081 -0.00342 -0.00079 -0.00230 0.00209 A7 0.02987 0.03406 0.02042 -0.03996 0.00716 A8 -0.04136 -0.43415 -0.01815 0.08256 0.01198 A9 0.01187 -0.14052 -0.01058 0.05168 0.02067 A10 -0.00550 0.01308 -0.00225 0.00161 0.00192 A11 -0.00359 0.05372 -0.02329 0.02221 -0.02892 A12 0.00430 -0.04194 0.00185 0.00040 -0.00376 A13 -0.00058 0.04997 0.00006 0.00112 -0.01018 A14 0.00269 0.04799 0.00412 -0.00834 -0.00174 D1 0.00109 0.05655 0.00050 -0.00220 0.00278 D2 0.00036 0.05672 -0.00066 -0.00441 0.00384 D3 0.00100 -0.00340 0.00115 -0.00050 -0.00113 D4 0.00216 0.01155 -0.00265 -0.00025 -0.00023 D5 -0.00079 -0.00687 -0.00127 -0.00334 -0.00083 D6 -0.06874 0.03714 0.00294 0.03384 0.00288 D7 0.06795 -0.19458 -0.00202 -0.01051 0.01832 D8 -0.02125 0.08776 -0.00705 -0.01741 0.03224 D9 -0.00128 -0.01336 0.00473 0.00357 0.00023 D10 0.00711 0.00268 0.00412 0.01067 0.03964 D11 0.00206 0.00122 -0.00540 -0.00500 0.00273 D12 0.00423 -0.01389 0.00375 0.00577 0.01548 D13 -0.00501 0.00254 -0.00194 -0.01651 -0.00390 A1 A2 A3 A4 A5 A1 0.27635 A2 0.08537 0.31183 A3 -0.13451 0.09287 1.29301 A4 0.00073 0.00650 -0.04609 0.26194 A5 -0.00076 0.00414 -0.00312 0.08842 0.25555 A6 0.00101 0.02978 0.14394 -0.02256 0.00513 A7 -0.00417 -0.00967 0.20389 -0.01536 -0.01030 A8 -0.24647 0.04192 0.56263 -0.02198 -0.03129 A9 -0.06053 -0.04497 0.06727 -0.00960 -0.00731 A10 -0.00706 -0.00221 0.03148 0.00226 0.01066 A11 0.00544 0.06226 0.41030 0.00193 -0.00245 A12 0.00283 0.00042 0.00409 0.00138 0.00255 A13 -0.00673 -0.00840 -0.00635 -0.00344 -0.00250 A14 0.00057 0.00928 0.07029 -0.00083 -0.00517 D1 -0.00600 -0.07984 -0.15171 -0.00292 0.00653 D2 0.07794 -0.06395 -0.32544 -0.00125 0.00064 D3 -0.00812 -0.00933 -0.00550 0.00851 -0.01778 D4 0.00178 0.00006 -0.02138 0.03252 -0.00142 D5 -0.00240 -0.00369 0.00284 -0.00578 0.00385 D6 -0.02478 0.00280 0.05200 -0.00140 -0.00823 D7 -0.04208 -0.08633 -0.20618 -0.05113 -0.00861 D8 0.05883 -0.15803 -0.85771 0.00518 0.01659 D9 -0.00120 0.01284 0.00682 -0.00224 -0.00338 D10 -0.00770 -0.09892 -0.49136 -0.00927 0.00865 D11 -0.00259 -0.00237 -0.00433 0.00209 0.00396 D12 -0.00775 -0.00208 0.02601 0.00137 0.00393 D13 0.00419 -0.00879 -0.14272 -0.00296 -0.00176 A6 A7 A8 A9 A10 A6 0.29931 A7 0.00876 13.59795 A8 0.02109 -13.02628 17.38081 A9 -0.01503 -0.35769 3.96493 5.01743 A10 0.00101 -0.07682 0.09134 0.08925 0.19442 A11 -0.01683 0.01030 0.05815 0.86796 0.03426 A12 0.00032 -0.02065 0.02391 0.04300 -0.00602 A13 0.00209 0.03471 -0.09783 -0.28475 -0.00486 A14 -0.00236 0.04428 -0.12223 0.01871 0.00002 D1 -0.00789 -0.06153 -0.29682 -0.08599 0.00389 D2 -0.00683 -0.06702 -0.26634 0.03983 0.00331 D3 -0.00261 -0.04445 0.09615 0.01144 -0.01913 D4 -0.00935 0.01944 -0.06299 0.00453 0.00206 D5 -0.02465 0.01150 0.03028 -0.00844 0.00137 D6 -0.00531 -1.64906 1.78559 -0.11446 0.11739 D7 0.01358 1.94893 0.17556 1.97240 -0.10084 D8 0.00777 0.15623 -0.02266 0.02089 0.01431 D9 0.00109 -0.09933 0.16145 0.02349 0.00310 D10 -0.00304 -0.24136 2.16870 2.34888 0.00016 D11 0.00063 -0.09502 0.09344 -0.04789 -0.02818 D12 0.00128 0.00443 -0.06875 -0.33106 -0.00250 D13 0.00351 0.05284 0.07836 0.02348 0.00212 A11 A12 A13 A14 D1 A11 1.37966 A12 0.16965 0.30017 A13 -0.10235 -0.00104 0.29142 A14 0.09940 -0.01825 0.07156 0.28341 D1 0.01801 0.00087 0.00093 -0.00373 0.24273 D2 -0.10687 0.00189 -0.00297 -0.01101 0.13480 D3 -0.02122 -0.00143 0.00135 0.00233 0.00608 D4 -0.00226 0.00055 -0.00064 -0.00425 0.00436 D5 0.00309 0.00050 0.00051 0.00309 0.00491 D6 0.10118 -0.01362 0.03342 0.00579 -0.01544 D7 -0.57770 0.00697 -0.03334 -0.12924 -0.09237 D8 -0.88463 -0.04310 0.08134 -0.15527 0.07598 D9 0.00418 0.01711 -0.00075 -0.00014 -0.00664 D10 -0.14791 -0.01518 -0.07722 -0.10070 -0.01553 D11 -0.00134 0.02532 0.00304 -0.00278 0.00427 D12 -0.16314 0.00092 0.01026 -0.07265 -0.00506 D13 -0.16635 0.00237 0.06185 0.00269 -0.00467 D2 D3 D4 D5 D6 D2 0.28538 D3 0.00620 0.11240 D4 -0.00520 -0.00871 0.12171 D5 0.02204 -0.02225 -0.01669 0.10125 D6 -0.01016 0.01017 0.00045 0.01461 3.61217 D7 0.13100 -0.06049 -0.06961 -0.01291 -3.60580 D8 0.34300 0.01250 0.02125 -0.02840 0.58291 D9 -0.00858 0.00844 -0.01045 -0.00021 0.37027 D10 0.15037 0.01628 0.00593 -0.02111 0.08079 D11 0.00522 -0.00146 0.00227 -0.00219 0.04100 D12 -0.00785 -0.00146 0.00245 -0.00085 -0.01388 D13 0.01977 0.00034 -0.00113 -0.00192 0.01136 D7 D8 D9 D10 D11 D7 5.54003 D8 0.41386 1.82762 D9 -0.35148 -0.13953 0.27709 D10 1.38387 0.97683 0.03326 1.97343 D11 -0.02310 0.02904 0.00555 -0.06014 0.10092 D12 0.01489 0.07689 -0.00817 -0.07677 -0.00556 D13 0.16486 0.27607 0.00548 0.24463 -0.01516 D12 D13 D12 0.21990 D13 -0.08219 0.23032 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 136.50751 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 63 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05070 0.00002 0.00018 -0.00001 0.00016 2.05086 B2 2.04894 -0.00005 -0.00016 0.00008 -0.00008 2.04885 B3 2.84880 0.00008 0.00003 0.00036 0.00039 2.84918 B4 2.48633 0.00002 -0.00006 0.00016 0.00010 2.48642 B5 2.02921 -0.00001 -0.00019 0.00017 -0.00002 2.02919 B6 2.02855 0.00009 -0.00004 0.00024 0.00020 2.02875 B7 2.03461 0.00002 0.00001 0.00003 0.00005 2.03466 B8 7.69253 -0.00010 -0.00026 -0.00007 -0.00034 7.69219 B9 6.61665 -0.00004 -0.00016 -0.00015 -0.00030 6.61635 B10 2.48639 -0.00001 0.00003 -0.00018 -0.00015 2.48624 B11 2.02856 0.00015 0.00026 0.00006 0.00032 2.02889 B12 2.85103 -0.00015 -0.00010 -0.00078 -0.00088 2.85015 B13 2.03467 -0.00002 0.00007 -0.00008 -0.00001 2.03466 B14 2.05029 0.00006 0.00068 -0.00048 0.00021 2.05050 B15 2.04867 0.00005 -0.00002 0.00010 0.00008 2.04875 A1 1.88232 -0.00014 -0.00037 -0.00052 -0.00089 1.88143 A2 1.92684 -0.00002 0.00015 0.00001 0.00016 1.92700 A3 2.17499 0.00004 -0.00002 0.00025 0.00023 2.17522 A4 2.12502 0.00004 0.00011 0.00001 0.00012 2.12514 A5 2.12634 0.00009 0.00016 0.00024 0.00041 2.12674 A6 2.01752 0.00002 0.00004 -0.00001 0.00002 2.01754 A7 1.57611 -0.00014 0.00003 -0.00005 -0.00002 1.57609 A8 1.33704 0.00001 0.00005 -0.00001 0.00004 1.33708 A9 1.33691 0.00003 0.00001 0.00013 0.00013 1.33705 A10 1.38842 -0.00004 -0.00001 -0.00035 -0.00035 1.38807 A11 2.17499 0.00008 0.00000 0.00027 0.00026 2.17525 A12 2.08974 -0.00002 -0.00007 -0.00018 -0.00025 2.08949 A13 1.91601 -0.00003 0.00008 -0.00009 0.00000 1.91601 A14 1.92753 -0.00004 -0.00001 -0.00007 -0.00008 1.92746 D1 2.09272 0.00008 -0.00001 0.00019 0.00018 2.09290 D2 0.40303 0.00016 0.00020 0.00115 0.00134 0.40438 D3 -0.03204 -0.00013 -0.00016 -0.00149 -0.00165 -0.03369 D4 3.09860 0.00013 0.00012 0.00103 0.00115 3.09975 D5 3.09422 -0.00001 -0.00005 -0.00035 -0.00040 3.09382 D6 1.12534 -0.00002 0.00001 -0.00056 -0.00056 1.12478 D7 1.16155 -0.00005 -0.00003 -0.00043 -0.00046 1.16109 D8 -0.90929 0.00003 0.00002 0.00030 0.00032 -0.90897 D9 1.29740 0.00006 0.00009 0.00057 0.00066 1.29806 D10 1.16066 0.00002 -0.00001 0.00012 0.00011 1.16077 D11 -1.93199 0.00006 0.00005 0.00050 0.00055 -1.93144 D12 -3.80757 0.00007 0.00016 0.00025 0.00041 -3.80716 D13 0.40545 -0.00004 0.00008 -0.00013 -0.00005 0.40540 Item Value Threshold Pt 88 Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in energy=-8.119930D-07 Optimization completed. -- Optimized point # 88 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0853 -DE/DX = 0.0 ! ! B2 1.0842 -DE/DX = -0.0001 ! ! B3 1.5077 -DE/DX = 0.0002 ! ! B4 1.3158 -DE/DX = -0.0006 ! ! B5 1.0738 -DE/DX = -0.0001 ! ! B6 1.0736 -DE/DX = 0.0001 ! ! B7 1.0767 -DE/DX = 0.0 ! ! B8 4.0705 -DE/DX = 0.0001 ! ! B9 3.5012 -DE/DX = 0.0022 ! ! B10 1.3157 -DE/DX = -0.0006 ! ! B11 1.0736 -DE/DX = 0.0002 ! ! B12 1.5082 -DE/DX = -0.0005 ! ! B13 1.0767 -DE/DX = 0.0 ! ! B14 1.0851 -DE/DX = 0.0002 ! ! B15 1.0842 -DE/DX = 0.0001 ! ! A1 107.7982 -DE/DX = -0.0005 ! ! A2 110.4089 -DE/DX = -0.0002 ! ! A3 124.6307 -DE/DX = -0.0021 ! ! A4 121.7617 -DE/DX = 0.0003 ! ! A5 121.8535 -DE/DX = 0.0002 ! ! A6 115.5967 -DE/DX = 0.0 ! ! A7 90.3034 -DE/DX = -0.0019 ! ! A8 76.6088 -DE/DX = 0.0001 ! ! A9 76.6071 -DE/DX = -0.0009 ! ! A10 79.5305 -DE/DX = 0.0004 ! ! A11 124.6327 -DE/DX = -0.002 ! ! A12 119.7188 -DE/DX = 0.0001 ! ! A13 109.7792 -DE/DX = 0.0001 ! ! A14 110.4352 -DE/DX = -0.0002 ! ! D1 119.9144 -DE/DX = 0.0003 ! ! D2 23.169 -DE/DX = 0.0 ! ! D3 -1.9303 -DE/DX = -0.0005 ! ! D4 177.6026 -DE/DX = 0.0005 ! ! D5 177.2626 -DE/DX = -0.0001 ! ! D6 64.4452 -DE/DX = 0.0001 ! ! D7 66.5257 -DE/DX = -0.0007 ! ! D8 -52.0801 -DE/DX = 0.0024 ! ! D9 74.3736 -DE/DX = 0.0002 ! ! D10 66.5072 -DE/DX = -0.0005 ! ! D11 -110.6634 -DE/DX = 0.0002 ! ! D12 -218.1344 -DE/DX = 0.0001 ! ! D13 23.2276 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.12711 NET REACTION COORDINATE UP TO THIS POINT = 8.75396 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.089102( 1) 3 3 H 1 1.079902( 2) 2 106.735( 16) 4 4 C 1 1.508479( 3) 3 110.649( 17) 2 119.937( 30) 0 5 5 C 4 1.314781( 4) 1 124.659( 18) 3 23.634( 31) 0 6 6 H 5 1.071196( 5) 4 122.009( 19) 1 -2.586( 32) 0 7 7 H 5 1.077441( 6) 4 122.290( 20) 1 178.096( 33) 0 8 8 H 4 1.077876( 7) 1 115.660( 21) 5 177.067( 34) 0 9 9 H 5 4.080162( 8) 4 89.958( 22) 1 64.371( 35) 0 10 10 C 5 3.514148( 9) 4 76.453( 23) 1 66.412( 36) 0 11 11 C 10 1.315846( 10) 5 76.356( 24) 4 -51.926( 37) 0 12 12 H 10 1.084790( 11) 5 79.611( 25) 4 74.693( 38) 0 13 13 C 11 1.504531( 12) 10 124.781( 26) 5 66.534( 39) 0 14 14 H 11 1.076988( 13) 10 119.508( 27) 5 -110.413( 40) 0 15 15 H 13 1.097543( 14) 11 109.812( 28) 10 -218.165( 41) 0 16 16 H 13 1.086426( 15) 11 110.320( 29) 10 22.816( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089102 3 1 0 1.034165 0.000000 -0.310953 4 6 0 -0.712258 1.223234 -0.521437 5 6 0 -0.335841 1.915950 -1.573627 6 1 0 0.550469 1.674823 -2.124785 7 1 0 -0.890977 2.767488 -1.930818 8 1 0 -1.615336 1.495389 0.000290 9 1 0 -1.062097 -1.315187 -3.956908 10 6 0 -1.293085 -1.182495 -2.927349 11 6 0 -0.448239 -1.508554 -1.972692 12 1 0 -2.266080 -0.755303 -2.709275 13 6 0 -0.693458 -1.303151 -0.502559 14 1 0 0.516185 -1.911342 -2.232598 15 1 0 -0.292593 -2.153518 0.063818 16 1 0 -1.759477 -1.237928 -0.303380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089102 0.000000 3 H 1.079902 1.740589 0.000000 4 C 1.508479 2.144166 2.142568 0.000000 5 C 2.501990 3.297541 2.672475 1.314781 0.000000 6 H 2.760935 3.665667 2.515747 2.090248 1.071196 7 H 3.490113 4.191985 3.740204 2.098336 1.077441 8 H 2.201249 2.455811 3.058254 1.077876 2.071520 9 H 4.302893 5.321652 4.406474 4.285841 4.080162 10 C 3.411706 4.382036 3.695932 3.451566 3.514148 11 C 2.523523 3.442562 2.689727 3.104596 3.449509 12 H 3.611893 4.487011 4.148982 3.334008 3.485845 13 C 1.559376 2.170823 2.172464 2.526526 3.411406 14 H 2.983986 3.866958 2.759393 3.776601 3.975972 15 H 2.174241 2.403010 2.557026 3.452694 4.386760 16 H 2.172617 2.562661 3.055644 2.683568 3.686084 6 7 8 9 10 6 H 0.000000 7 H 1.819149 0.000000 8 H 3.039548 2.423244 0.000000 9 H 3.859689 4.560981 4.885163 0.000000 10 C 3.493861 4.093547 3.980700 1.063463 0.000000 11 C 3.339827 4.299105 3.778683 2.085983 1.315846 12 H 3.765646 3.860953 3.582014 1.821986 1.084790 13 C 3.612106 4.318453 2.989070 3.473984 2.500744 14 H 3.587950 4.895164 4.597280 2.412389 2.070593 15 H 4.489648 5.343495 3.881779 4.178657 3.300144 16 H 4.139745 4.409785 2.753909 3.720292 2.665672 11 12 13 14 15 11 C 0.000000 12 H 2.101068 0.000000 13 C 1.504531 2.764574 0.000000 14 H 1.076988 3.050352 2.196855 0.000000 15 H 2.141863 3.679633 1.097543 2.446691 0.000000 16 H 2.139904 2.505574 1.086426 3.058432 1.767736 16 16 H 0.000000 Interatomic angles: H2-C1-H3=106.735 H2-C1-C4=110.2227 H3-C1-C4=110.6487 C1-C4-C5=124.6591 C4-C5-H6=122.0087 C4-C5-H7=122.2895 H6-C5-H7=115.6986 C1-C4-H8=115.66 C5-C4-H8=119.6169 C4-C5-H9= 89.9576 H6-C5-H9= 70.6385 H7-C5-H9=109.9086 C4-C5-C10= 76.4529 H6-C5-C10= 80.1368 H7-C5-C10=115.3905 H9-C5-C10= 13.6553 C5-C10-C11= 76.3557 C5-C10-H12= 79.6109 C11-C10-H12=121.8449 C10-C11-C13=124.7812 C10-C11-H14=119.5076 C13-C11-H14=115.6467 C11-C13-H15=109.8121 C11-C13-H16=110.3201 H15-C13-H16=108.0764 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735659 1.145179 -0.247733 2 1 0 -1.194301 2.095569 0.021614 3 1 0 -0.751432 1.086801 -1.325941 4 6 0 -1.510844 0.001794 0.358295 5 6 0 -1.741712 -1.145621 -0.240694 6 1 0 -1.419342 -1.337282 -1.244091 7 1 0 -2.275375 -1.948725 0.240042 8 1 0 -1.846237 0.150579 1.371800 9 1 0 2.259554 -1.944091 -0.246738 10 6 0 1.739887 -1.151988 0.236452 11 6 0 1.510098 -0.000547 -0.357544 12 1 0 1.403399 -1.351234 1.248305 13 6 0 0.741778 1.140888 0.251081 14 1 0 1.843556 0.149624 -1.370538 15 1 0 1.208186 2.094247 -0.028508 16 1 0 0.750710 1.066285 1.334907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9510002 2.7705687 2.0101913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4811427625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689558759 A.U. after 10 cycles Convg = 0.4327D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001271620 0.000167156 0.003980264 2 1 -0.001732693 0.000736508 -0.002405165 3 1 0.002567144 -0.000127195 -0.002722402 4 6 -0.001297586 -0.000217077 0.001586677 5 6 -0.000484483 0.005862478 -0.000061562 6 1 0.001652868 -0.001260446 -0.000778510 7 1 0.000318821 -0.002566647 0.001613997 8 1 0.000775783 -0.000424850 -0.000222963 9 1 0.002173052 -0.001151140 -0.007376918 10 6 -0.009311475 0.002440892 0.008186326 11 6 0.000494435 -0.000313234 -0.002111602 12 1 0.006953090 -0.003513631 -0.001005935 13 6 0.001339735 -0.004859448 0.005070323 14 1 -0.000146222 -0.000227994 0.000196583 15 1 -0.003839454 0.006037439 -0.004257997 16 1 0.001808607 -0.000582811 0.000308884 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311475 RMS 0.003245669 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.002405( 1) 3 H 1 0.003242( 2) 2 0.003566( 16) 4 C 1 -0.001233( 3) 3 0.000481( 17) 2 -0.001452( 30) 0 5 C 4 0.000377( 4) 1 -0.001417( 18) 3 -0.001036( 31) 0 6 H 5 0.002052( 5) 4 -0.001565( 19) 1 0.000592( 32) 0 7 H 5 -0.002728( 6) 4 -0.002638( 20) 1 -0.000718( 33) 0 8 H 4 -0.000865( 7) 1 -0.000586( 21) 5 0.000055( 34) 0 9 H 5 0.004834( 8) 4 0.045667( 22) 1 -0.010962( 35) 0 10 C 5 -0.000826( 9) 4 -0.045195( 23) 1 0.010087( 36) 0 11 C 10 -0.000809( 10) 5 0.000479( 24) 4 0.001171( 37) 0 12 H 10 -0.007822( 11) 5 0.000377( 25) 4 -0.001395( 38) 0 13 C 11 0.001289( 12) 10 -0.001094( 26) 5 -0.000603( 39) 0 14 H 11 -0.000093( 13) 10 0.000353( 27) 5 -0.000479( 40) 0 15 H 13 -0.008277( 14) 11 0.000209( 28) 10 -0.001743( 41) 0 16 H 13 -0.001753( 15) 11 0.001174( 29) 10 0.001065( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.045667101 RMS 0.010441994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 89 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36853 B2 0.00394 0.36797 B3 0.01050 0.00670 0.46443 B4 0.01225 -0.00636 0.09620 0.78093 B5 -0.00114 -0.00217 0.00142 0.00343 0.39383 B6 0.00075 -0.00045 0.00774 0.01147 0.00349 B7 0.00058 -0.00098 0.00476 0.00347 -0.00024 B8 -0.00351 -0.00600 0.01058 0.01092 -0.00525 B9 0.01574 0.01982 -0.06108 -0.06306 -0.00050 B10 -0.00844 -0.00928 -0.02695 0.00992 -0.00743 B11 0.00074 -0.00036 0.00409 0.00160 -0.00114 B12 -0.00068 0.00466 0.03021 -0.02417 -0.00316 B13 0.00096 -0.00092 -0.00475 0.00017 -0.00104 B14 0.00583 0.00081 -0.00957 -0.00183 -0.00293 B15 0.00004 -0.00075 0.00633 -0.00593 0.00129 A1 0.00845 0.02238 -0.04572 -0.04098 -0.00169 A2 -0.00598 0.00824 0.00363 0.00769 -0.00072 A3 0.03527 -0.02064 0.12332 0.24917 -0.01028 A4 -0.00068 -0.00278 -0.01586 0.01043 -0.00090 A5 0.00131 -0.00245 0.00744 0.00931 -0.02141 A6 -0.00048 0.00402 0.04180 -0.03979 -0.00561 A7 -0.02165 -0.03131 0.00179 0.07221 -0.03835 A8 0.10085 0.05370 -0.08029 -0.02918 0.04759 A9 -0.00156 0.01468 -0.34745 -0.26281 -0.00756 A10 0.00030 0.00469 0.01018 0.00284 0.00154 A11 -0.00528 -0.01770 -0.14051 -0.00817 -0.00252 A12 -0.00080 -0.00184 -0.00364 -0.00297 0.00064 A13 0.00196 -0.00143 0.04035 0.02479 0.00089 A14 -0.00037 0.00115 -0.01790 -0.00072 0.00114 D1 -0.00647 -0.00073 0.02480 -0.03791 -0.00125 D2 -0.02048 0.01069 -0.00726 -0.07508 -0.00234 D3 -0.00265 -0.00294 -0.00863 0.00048 -0.00066 D4 -0.00197 0.00131 -0.00367 0.00084 0.00384 D5 0.00163 -0.00138 -0.00425 0.01346 -0.00066 D6 -0.02585 -0.00797 0.00627 0.00870 0.00432 D7 0.05832 0.04878 0.02825 -0.08577 -0.00378 D8 -0.01435 0.03132 0.08923 -0.18896 -0.00045 D9 -0.00318 -0.00147 0.00502 0.00958 -0.00027 D10 -0.00857 0.01463 -0.12848 -0.24570 -0.00796 D11 -0.00477 -0.00158 0.00589 0.00403 -0.00120 D12 0.00205 0.00195 0.06880 0.04650 0.00237 D13 0.00202 0.00267 0.00753 -0.03826 -0.00132 B6 B7 B8 B9 B10 B6 0.39410 B7 0.00168 0.38810 B8 0.00093 -0.00218 0.16537 B9 -0.00310 0.00352 -0.10797 0.38514 B10 0.00678 0.00266 -0.00862 -0.03486 0.77680 B11 -0.00017 0.00090 0.00392 -0.01025 0.01426 B12 -0.00311 0.00390 -0.00025 -0.07727 0.08890 B13 -0.00004 -0.00153 -0.00256 0.00188 0.00918 B14 -0.00334 0.00016 -0.00555 0.01036 0.00607 B15 -0.00014 0.00071 0.00242 0.00499 0.00037 A1 -0.00155 0.00249 -0.00232 -0.01414 0.01242 A2 -0.00381 0.00543 -0.00336 -0.00095 0.00944 A3 0.01359 -0.02760 0.01940 -0.03905 0.03918 A4 -0.02043 0.00281 -0.00360 -0.00644 -0.00814 A5 0.00297 -0.00307 -0.00267 -0.00483 -0.00873 A6 0.00052 0.00032 0.00118 -0.00177 -0.00735 A7 0.00218 0.00170 1.24664 -0.70873 -0.11863 A8 0.00076 -0.00829 -1.17263 1.59106 -0.10709 A9 0.01131 0.00535 0.01319 0.94114 0.08845 A10 -0.00476 -0.00012 -0.00250 0.03264 -0.00482 A11 0.00117 0.00328 -0.00008 -0.00344 0.33385 A12 -0.00043 0.00090 -0.00271 0.00855 0.04291 A13 0.00122 0.00012 0.00167 -0.03229 -0.02690 A14 0.00033 -0.00024 0.00264 -0.02223 0.02804 D1 0.00181 0.00062 -0.00241 -0.03663 0.04138 D2 0.00382 0.00115 -0.00466 0.01618 0.00003 D3 0.00092 -0.00247 0.00059 -0.01405 -0.00008 D4 0.00078 0.00154 0.00159 0.01011 0.00205 D5 -0.00277 0.00402 0.00061 0.00084 -0.00128 D6 0.01968 0.00666 -0.17547 0.10327 0.11481 D7 -0.00784 -0.00432 0.21006 0.40600 -0.36525 D8 0.00121 0.00623 0.00551 0.14687 -0.22799 D9 0.00352 -0.00002 -0.00176 -0.00244 0.04607 D10 0.00685 0.00583 0.01014 0.51866 -0.06943 D11 -0.00033 -0.00037 0.00315 -0.00849 -0.00268 D12 0.00275 0.00099 0.00206 -0.03472 -0.04590 D13 0.00067 0.00052 0.00157 0.04586 -0.03920 B11 B12 B13 B14 B15 B11 0.39464 B12 0.00155 0.47155 B13 -0.00066 0.01135 0.38681 B14 0.00027 0.01664 0.00196 0.37641 B15 -0.00055 0.00505 -0.00001 0.00429 0.37065 A1 -0.00037 0.04686 -0.00096 0.00238 -0.00126 A2 0.00302 0.00535 0.00058 0.00234 0.00043 A3 -0.00148 -0.14828 0.00217 0.00168 -0.01144 A4 0.00241 0.01242 -0.00358 -0.00008 -0.00065 A5 0.00107 0.00534 -0.00274 0.00081 0.00260 A6 -0.00081 -0.00342 -0.00079 -0.00230 0.00209 A7 0.02987 0.03406 0.02042 -0.03996 0.00716 A8 -0.04136 -0.43415 -0.01815 0.08256 0.01198 A9 0.01187 -0.14052 -0.01058 0.05168 0.02067 A10 -0.00550 0.01308 -0.00225 0.00161 0.00192 A11 -0.00359 0.05372 -0.02329 0.02221 -0.02892 A12 0.00430 -0.04194 0.00185 0.00040 -0.00376 A13 -0.00058 0.04997 0.00006 0.00112 -0.01018 A14 0.00269 0.04799 0.00412 -0.00834 -0.00174 D1 0.00109 0.05655 0.00050 -0.00220 0.00278 D2 0.00036 0.05672 -0.00066 -0.00441 0.00384 D3 0.00100 -0.00340 0.00115 -0.00050 -0.00113 D4 0.00216 0.01155 -0.00265 -0.00025 -0.00023 D5 -0.00079 -0.00687 -0.00127 -0.00334 -0.00083 D6 -0.06874 0.03714 0.00294 0.03384 0.00288 D7 0.06795 -0.19458 -0.00202 -0.01051 0.01832 D8 -0.02125 0.08776 -0.00705 -0.01741 0.03224 D9 -0.00128 -0.01336 0.00473 0.00357 0.00023 D10 0.00711 0.00268 0.00412 0.01067 0.03964 D11 0.00206 0.00122 -0.00540 -0.00500 0.00273 D12 0.00423 -0.01389 0.00375 0.00577 0.01548 D13 -0.00501 0.00254 -0.00194 -0.01651 -0.00390 A1 A2 A3 A4 A5 A1 0.27635 A2 0.08537 0.31183 A3 -0.13451 0.09287 1.29301 A4 0.00073 0.00650 -0.04609 0.26194 A5 -0.00076 0.00414 -0.00312 0.08842 0.25555 A6 0.00101 0.02978 0.14394 -0.02256 0.00513 A7 -0.00417 -0.00967 0.20389 -0.01536 -0.01030 A8 -0.24647 0.04192 0.56263 -0.02198 -0.03129 A9 -0.06053 -0.04497 0.06727 -0.00960 -0.00731 A10 -0.00706 -0.00221 0.03148 0.00226 0.01066 A11 0.00544 0.06226 0.41030 0.00193 -0.00245 A12 0.00283 0.00042 0.00409 0.00138 0.00255 A13 -0.00673 -0.00840 -0.00635 -0.00344 -0.00250 A14 0.00057 0.00928 0.07029 -0.00083 -0.00517 D1 -0.00600 -0.07984 -0.15171 -0.00292 0.00653 D2 0.07794 -0.06395 -0.32544 -0.00125 0.00064 D3 -0.00812 -0.00933 -0.00550 0.00851 -0.01778 D4 0.00178 0.00006 -0.02138 0.03252 -0.00142 D5 -0.00240 -0.00369 0.00284 -0.00578 0.00385 D6 -0.02478 0.00280 0.05200 -0.00140 -0.00823 D7 -0.04208 -0.08633 -0.20618 -0.05113 -0.00861 D8 0.05883 -0.15803 -0.85771 0.00518 0.01659 D9 -0.00120 0.01284 0.00682 -0.00224 -0.00338 D10 -0.00770 -0.09892 -0.49136 -0.00927 0.00865 D11 -0.00259 -0.00237 -0.00433 0.00209 0.00396 D12 -0.00775 -0.00208 0.02601 0.00137 0.00393 D13 0.00419 -0.00879 -0.14272 -0.00296 -0.00176 A6 A7 A8 A9 A10 A6 0.29931 A7 0.00876 13.59795 A8 0.02109 -13.02628 17.38081 A9 -0.01503 -0.35769 3.96493 5.01743 A10 0.00101 -0.07682 0.09134 0.08925 0.19442 A11 -0.01683 0.01030 0.05815 0.86796 0.03426 A12 0.00032 -0.02065 0.02391 0.04300 -0.00602 A13 0.00209 0.03471 -0.09783 -0.28475 -0.00486 A14 -0.00236 0.04428 -0.12223 0.01871 0.00002 D1 -0.00789 -0.06153 -0.29682 -0.08599 0.00389 D2 -0.00683 -0.06702 -0.26634 0.03983 0.00331 D3 -0.00261 -0.04445 0.09615 0.01144 -0.01913 D4 -0.00935 0.01944 -0.06299 0.00453 0.00206 D5 -0.02465 0.01150 0.03028 -0.00844 0.00137 D6 -0.00531 -1.64906 1.78559 -0.11446 0.11739 D7 0.01358 1.94893 0.17556 1.97240 -0.10084 D8 0.00777 0.15623 -0.02266 0.02089 0.01431 D9 0.00109 -0.09933 0.16145 0.02349 0.00310 D10 -0.00304 -0.24136 2.16870 2.34888 0.00016 D11 0.00063 -0.09502 0.09344 -0.04789 -0.02818 D12 0.00128 0.00443 -0.06875 -0.33106 -0.00250 D13 0.00351 0.05284 0.07836 0.02348 0.00212 A11 A12 A13 A14 D1 A11 1.37966 A12 0.16965 0.30017 A13 -0.10235 -0.00104 0.29142 A14 0.09940 -0.01825 0.07156 0.28341 D1 0.01801 0.00087 0.00093 -0.00373 0.24273 D2 -0.10687 0.00189 -0.00297 -0.01101 0.13480 D3 -0.02122 -0.00143 0.00135 0.00233 0.00608 D4 -0.00226 0.00055 -0.00064 -0.00425 0.00436 D5 0.00309 0.00050 0.00051 0.00309 0.00491 D6 0.10118 -0.01362 0.03342 0.00579 -0.01544 D7 -0.57770 0.00697 -0.03334 -0.12924 -0.09237 D8 -0.88463 -0.04310 0.08134 -0.15527 0.07598 D9 0.00418 0.01711 -0.00075 -0.00014 -0.00664 D10 -0.14791 -0.01518 -0.07722 -0.10070 -0.01553 D11 -0.00134 0.02532 0.00304 -0.00278 0.00427 D12 -0.16314 0.00092 0.01026 -0.07265 -0.00506 D13 -0.16635 0.00237 0.06185 0.00269 -0.00467 D2 D3 D4 D5 D6 D2 0.28538 D3 0.00620 0.11240 D4 -0.00520 -0.00871 0.12171 D5 0.02204 -0.02225 -0.01669 0.10125 D6 -0.01016 0.01017 0.00045 0.01461 3.61217 D7 0.13100 -0.06049 -0.06961 -0.01291 -3.60580 D8 0.34300 0.01250 0.02125 -0.02840 0.58291 D9 -0.00858 0.00844 -0.01045 -0.00021 0.37027 D10 0.15037 0.01628 0.00593 -0.02111 0.08079 D11 0.00522 -0.00146 0.00227 -0.00219 0.04100 D12 -0.00785 -0.00146 0.00245 -0.00085 -0.01388 D13 0.01977 0.00034 -0.00113 -0.00192 0.01136 D7 D8 D9 D10 D11 D7 5.54003 D8 0.41386 1.82762 D9 -0.35148 -0.13953 0.27709 D10 1.38387 0.97683 0.03326 1.97343 D11 -0.02310 0.02904 0.00555 -0.06014 0.10092 D12 0.01489 0.07689 -0.00817 -0.07677 -0.00556 D13 0.16486 0.27607 0.00548 0.24463 -0.01516 D12 D13 D12 0.21990 D13 -0.08219 0.23032 ANGLE THETA= 71.31433 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05810 -0.00213 0.00000 -0.00682 -0.00682 2.05129 B2 2.04072 0.00278 0.00000 0.00832 0.00832 2.04904 B3 2.85061 0.00004 0.00000 -0.00027 -0.00027 2.85034 B4 2.48458 0.00013 0.00000 0.00174 0.00174 2.48632 B5 2.02427 0.00167 0.00000 0.00524 0.00524 2.02950 B6 2.03607 -0.00236 0.00000 -0.00707 -0.00707 2.02900 B7 2.03689 -0.00080 0.00000 -0.00205 -0.00205 2.03484 B8 7.71039 0.00599 0.00000 0.01151 0.01151 7.72190 B9 6.64078 0.00453 0.00000 0.00243 0.00243 6.64321 B10 2.48659 -0.00097 0.00000 0.00015 0.00015 2.48674 B11 2.04996 -0.00707 0.00000 -0.01979 -0.01979 2.03017 B12 2.84315 -0.00050 0.00000 0.00409 0.00409 2.84725 B13 2.03521 -0.00013 0.00000 -0.00055 -0.00055 2.03466 B14 2.07405 -0.00703 0.00000 -0.02118 -0.02118 2.05287 B15 2.05305 -0.00145 0.00000 -0.00427 -0.00427 2.04878 A1 1.86288 0.00077 0.00000 0.01559 0.01559 1.87847 A2 1.93118 -0.00015 0.00000 -0.00381 -0.00381 1.92737 A3 2.17571 -0.00062 0.00000 0.00028 0.00028 2.17600 A4 2.12945 -0.00024 0.00000 -0.00359 -0.00359 2.12587 A5 2.13435 -0.00050 0.00000 -0.00635 -0.00635 2.12801 A6 2.01865 -0.00006 0.00000 -0.00158 -0.00158 2.01707 A7 1.57006 0.00360 0.00000 0.00067 0.00067 1.57073 A8 1.33435 -0.00281 0.00000 -0.00164 -0.00164 1.33271 A9 1.33266 -0.00021 0.00000 0.00034 0.00034 1.33300 A10 1.38947 0.00100 0.00000 0.00216 0.00216 1.39163 A11 2.17784 -0.00137 0.00000 -0.00199 -0.00199 2.17586 A12 2.08580 0.00050 0.00000 0.00329 0.00329 2.08909 A13 1.91658 0.00014 0.00000 -0.00031 -0.00031 1.91627 A14 1.92545 -0.00003 0.00000 0.00126 0.00126 1.92671 D1 2.09330 -0.00006 0.00000 -0.00140 -0.00140 2.09190 D2 0.41249 -0.00084 0.00000 -0.00996 -0.00996 0.40253 D3 -0.04513 -0.00087 0.00000 0.01028 0.01028 -0.03485 D4 3.10835 0.00077 0.00000 -0.00632 -0.00632 3.10203 D5 3.09040 -0.00014 0.00000 0.00317 0.00317 3.09357 D6 1.12348 -0.00123 0.00000 0.00101 0.00101 1.12449 D7 1.15911 0.00054 0.00000 0.00177 0.00177 1.16088 D8 -0.90628 0.00019 0.00000 -0.00213 -0.00213 -0.90841 D9 1.30365 0.00029 0.00000 -0.00415 -0.00415 1.29950 D10 1.16124 -0.00016 0.00000 0.00104 0.00104 1.16229 D11 -1.92707 0.00035 0.00000 -0.00141 -0.00141 -1.92848 D12 -3.80770 -0.00088 0.00000 -0.00494 -0.00494 -3.81263 D13 0.39821 -0.00044 0.00000 0.00037 0.00037 0.39858 Item Value Threshold Pt 89 Converged? Maximum Force 0.007071 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.021180 0.001800 NO RMS Displacement 0.006659 0.001200 NO Predicted change in energy=-3.393928D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085494( 1) 3 3 H 1 1.084303( 2) 2 107.628( 16) 4 4 C 1 1.508335( 3) 3 110.430( 17) 2 119.857( 30) 0 5 5 C 4 1.315702( 4) 1 124.675( 18) 3 23.063( 31) 0 6 6 H 5 1.073967( 5) 4 121.803( 19) 1 -1.997( 32) 0 7 7 H 5 1.073700( 6) 4 121.926( 20) 1 177.733( 33) 0 8 8 H 4 1.076792( 7) 1 115.569( 21) 5 177.248( 34) 0 9 9 H 5 4.086251( 8) 4 89.996( 22) 1 64.429( 35) 0 10 10 C 5 3.515437( 9) 4 76.359( 23) 1 66.514( 36) 0 11 11 C 10 1.315924( 10) 5 76.375( 24) 4 -52.048( 37) 0 12 12 H 10 1.074320( 11) 5 79.735( 25) 4 74.456( 38) 0 13 13 C 11 1.506698( 12) 10 124.667( 26) 5 66.594( 39) 0 14 14 H 11 1.076697( 13) 10 119.696( 27) 5 -110.494( 40) 0 15 15 H 13 1.086335( 14) 11 109.794( 28) 10 -218.448( 41) 0 16 16 H 13 1.084168( 15) 11 110.392( 29) 10 22.837( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085494 3 1 0 1.033385 0.000000 -0.328374 4 6 0 -0.714885 1.225852 -0.511176 5 6 0 -0.344278 1.924563 -1.562616 6 1 0 0.536753 1.677138 -2.124729 7 1 0 -0.907134 2.770648 -1.909264 8 1 0 -1.612205 1.495650 0.019397 9 1 0 -1.088533 -1.296136 -3.964830 10 6 0 -1.316650 -1.167780 -2.922838 11 6 0 -0.463382 -1.499496 -1.977559 12 1 0 -2.278862 -0.747820 -2.694927 13 6 0 -0.698481 -1.300981 -0.502615 14 1 0 0.498294 -1.903287 -2.244782 15 1 0 -0.302212 -2.147935 0.050343 16 1 0 -1.760581 -1.236960 -0.294615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085494 0.000000 3 H 1.084303 1.751258 0.000000 4 C 1.508335 2.136148 2.143030 0.000000 5 C 2.502846 3.291650 2.669317 1.315702 0.000000 6 H 2.759596 3.661479 2.507255 2.091365 1.073967 7 H 3.484920 4.179468 3.733807 2.092368 1.073700 8 H 2.199216 2.443918 3.058931 1.076792 2.072286 9 H 4.311003 5.326410 4.405260 4.292757 4.086251 10 C 3.411782 4.377671 3.690205 3.450755 3.515437 11 C 2.524668 3.441729 2.684885 3.105005 3.451165 12 H 3.607642 4.477055 4.138935 3.333193 3.488033 13 C 1.559824 2.168529 2.173079 2.526901 3.413678 14 H 2.984937 3.868015 2.753442 3.777395 3.978407 15 H 2.169676 2.403434 2.557513 3.445003 4.380485 16 H 2.171754 2.556250 3.055725 2.684366 3.689033 6 7 8 9 10 6 H 0.000000 7 H 1.824006 0.000000 8 H 3.041091 2.417122 0.000000 9 H 3.855889 4.560372 4.893094 0.000000 10 C 3.487927 4.087328 3.979693 1.074364 0.000000 11 C 3.333606 4.293682 3.778694 2.093183 1.315924 12 H 3.759419 3.857269 3.584012 1.824880 1.074320 13 C 3.609189 4.312814 2.988065 3.484120 2.501471 14 H 3.582644 4.892185 4.597117 2.417688 2.072379 15 H 4.479507 5.329020 3.872048 4.179171 3.290835 16 H 4.137514 4.404133 2.754592 3.731705 2.666349 11 12 13 14 15 11 C 0.000000 12 H 2.091794 0.000000 13 C 1.506698 2.758591 0.000000 14 H 1.076697 3.041436 2.197769 0.000000 15 H 2.135143 3.661143 1.086335 2.443003 0.000000 16 H 2.141016 2.503870 1.084168 3.057722 1.753771 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6285 H2-C1-C4=109.8099 H3-C1-C4=110.4302 C1-C4-C5=124.6754 C4-C5-H6=121.8031 C4-C5-H7=121.9259 H6-C5-H7=116.2705 C1-C4-H8=115.5694 C5-C4-H8=119.6987 C4-C5-H9= 89.996 H6-C5-H9= 70.1315 H7-C5-H9=109.6221 C4-C5-C10= 76.3588 H6-C5-C10= 79.7313 H7-C5-C10=115.0399 H9-C5-C10= 13.7926 C5-C10-C11= 76.3755 C5-C10-H12= 79.7346 C11-C10-H12=121.7963 C10-C11-C13=124.6673 C10-C11-H14=119.6963 C13-C11-H14=115.5778 C11-C13-H15=109.7943 C11-C13-H16=110.3925 H15-C13-H16=107.8024 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737142 1.144635 0.249581 2 1 0 1.198375 2.088101 -0.025067 3 1 0 0.748219 1.076418 1.331680 4 6 0 1.510965 0.001339 -0.357995 5 6 0 1.742462 -1.147413 0.240211 6 1 0 1.410960 -1.340048 1.243408 7 1 0 2.269055 -1.945752 -0.247831 8 1 0 1.846678 0.153122 -1.369795 9 1 0 -2.264186 -1.950002 0.248854 10 6 0 -1.740006 -1.149749 -0.240113 11 6 0 -1.510360 -0.000323 0.357998 12 1 0 -1.408193 -1.341886 -1.243680 13 6 0 -0.740552 1.143361 -0.249886 14 1 0 -1.844510 0.150296 1.370389 15 1 0 -1.204538 2.086393 0.024942 16 1 0 -0.749763 1.072259 -1.331680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9521714 2.7697801 2.0102134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5116898897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689925214 A.U. after 12 cycles Convg = 0.8312D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315298 0.000268791 -0.000110592 2 1 -0.000075149 0.000143441 -0.000120135 3 1 -0.000147703 -0.000106777 -0.000273419 4 6 0.000018743 0.000018794 0.000232930 5 6 0.000669948 0.001527538 0.000889007 6 1 -0.000049037 0.000095200 0.000202696 7 1 -0.000051300 -0.000009018 0.000219344 8 1 0.000047148 -0.000039321 -0.000002892 9 1 0.000017193 -0.000100807 0.000589624 10 6 -0.000433863 -0.001679935 -0.000776160 11 6 -0.000081902 -0.000246722 -0.000980076 12 1 0.000297554 -0.000391004 -0.000053463 13 6 -0.000124598 0.000034991 0.000393553 14 1 -0.000000185 -0.000073811 -0.000017368 15 1 -0.000416997 0.000567492 -0.000315829 16 1 0.000014850 -0.000008851 0.000122780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679935 RMS 0.000458689 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000120( 1) 3 H 1 -0.000058( 2) 2 0.000154( 16) 4 C 1 -0.000375( 3) 3 0.000032( 17) 2 -0.000280( 30) 0 5 C 4 -0.000415( 4) 1 -0.001324( 18) 3 -0.000625( 31) 0 6 H 5 -0.000168( 5) 4 -0.000087( 19) 1 -0.000258( 32) 0 7 H 5 -0.000051( 6) 4 -0.000401( 20) 1 0.000166( 33) 0 8 H 4 -0.000051( 7) 1 -0.000071( 21) 5 0.000002( 34) 0 9 H 5 -0.000270( 8) 4 -0.004015( 22) 1 -0.000938( 35) 0 10 C 5 0.002417( 9) 4 0.003759( 23) 1 0.000562( 36) 0 11 C 10 -0.001036( 10) 5 -0.001063( 24) 4 0.001567( 37) 0 12 H 10 -0.000431( 11) 5 0.000424( 25) 4 -0.000246( 38) 0 13 C 11 0.000357( 12) 10 -0.001872( 26) 5 -0.000945( 39) 0 14 H 11 0.000032( 13) 10 -0.000023( 27) 5 -0.000120( 40) 0 15 H 13 -0.000755( 14) 11 0.000189( 28) 10 -0.000250( 41) 0 16 H 13 0.000008( 15) 11 0.000249( 29) 10 0.000046( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004014667 RMS 0.001097554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 89 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36836 B2 0.00349 0.36953 B3 0.01000 0.00712 0.46406 B4 0.01287 -0.00698 0.09661 0.78048 B5 -0.00172 -0.00073 0.00158 0.00313 0.39504 B6 0.00055 -0.00096 0.00716 0.01221 0.00281 B7 0.00043 -0.00101 0.00454 0.00373 -0.00037 B8 -0.00504 -0.00243 0.01088 0.01032 -0.00229 B9 0.01791 0.01593 -0.06075 -0.06318 -0.00344 B10 -0.01084 -0.00596 -0.02794 0.01087 -0.00526 B11 -0.00029 -0.00112 0.00227 0.00383 -0.00259 B12 0.00060 0.00320 0.03093 -0.02493 -0.00399 B13 0.00102 -0.00104 -0.00475 0.00017 -0.00113 B14 0.00369 0.00153 -0.01189 0.00089 -0.00344 B15 0.00006 -0.00131 0.00602 -0.00552 0.00070 A1 0.00855 0.02325 -0.04504 -0.04185 -0.00069 A2 -0.00561 0.00787 0.00387 0.00743 -0.00090 A3 0.03651 -0.02235 0.12384 0.24867 -0.01139 A4 -0.00116 -0.00256 -0.01634 0.01099 -0.00095 A5 0.00087 -0.00250 0.00684 0.01004 -0.02173 A6 -0.00040 0.00376 0.04174 -0.03970 -0.00585 A7 -0.03664 0.00357 0.00461 0.06642 -0.00939 A8 0.11916 0.01453 -0.08154 -0.02495 0.01595 A9 -0.00562 0.02065 -0.34891 -0.26148 -0.00350 A10 0.00029 0.00469 0.01017 0.00285 0.00154 A11 -0.00614 -0.01630 -0.14073 -0.00800 -0.00151 A12 -0.00118 -0.00122 -0.00373 -0.00290 0.00109 A13 0.00237 -0.00198 0.04053 0.02461 0.00053 A14 0.00064 0.00004 -0.01730 -0.00137 0.00055 D1 -0.00704 -0.00031 0.02434 -0.03739 -0.00113 D2 -0.02182 0.01238 -0.00791 -0.07443 -0.00130 D3 -0.00317 -0.00198 -0.00870 0.00049 0.00007 D4 -0.00189 0.00093 -0.00380 0.00102 0.00349 D5 0.00166 -0.00140 -0.00423 0.01344 -0.00066 D6 -0.02770 -0.00838 0.00361 0.01191 0.00276 D7 0.06146 0.04729 0.03138 -0.08940 -0.00352 D8 -0.01578 0.03314 0.08855 -0.18826 0.00068 D9 -0.00345 -0.00144 0.00470 0.00997 -0.00040 D10 -0.01188 0.01923 -0.12984 -0.24440 -0.00494 D11 -0.00540 -0.00082 0.00555 0.00439 -0.00075 D12 0.00197 0.00162 0.06849 0.04690 0.00196 D13 0.00238 0.00248 0.00788 -0.03866 -0.00132 B6 B7 B8 B9 B10 B6 0.39386 B7 0.00150 0.38801 B8 -0.00084 -0.00254 0.17256 B9 -0.00057 0.00418 -0.11493 0.39090 B10 0.00397 0.00179 -0.00365 -0.03776 0.77654 B11 -0.00141 0.00022 -0.00001 -0.00379 0.00640 B12 -0.00160 0.00441 -0.00205 -0.07680 0.09012 B13 0.00002 -0.00151 -0.00277 0.00207 0.00907 B14 -0.00588 -0.00093 -0.00737 0.01572 -0.00215 B15 -0.00011 0.00065 0.00093 0.00684 -0.00144 A1 -0.00142 0.00266 0.00025 -0.01754 0.01597 A2 -0.00338 0.00558 -0.00373 -0.00100 0.00998 A3 0.01504 -0.02715 0.01685 -0.03758 0.03933 A4 -0.02100 0.00258 -0.00385 -0.00545 -0.00977 A5 0.00244 -0.00332 -0.00360 -0.00302 -0.01114 A6 0.00061 0.00033 0.00060 -0.00115 -0.00786 A7 -0.01521 -0.00184 1.31685 -0.77664 -0.07033 A8 0.02204 -0.00350 -1.24887 1.66191 -0.15396 A9 0.00655 0.00392 0.02255 0.93502 0.08921 A10 -0.00476 -0.00012 -0.00252 0.03268 -0.00487 A11 0.00017 0.00300 0.00226 -0.00520 0.33448 A12 -0.00087 0.00077 -0.00165 0.00774 0.04323 A13 0.00170 0.00027 0.00086 -0.03185 -0.02680 A14 0.00152 0.00017 0.00138 -0.02206 0.02921 D1 0.00114 0.00036 -0.00223 -0.03605 0.04005 D2 0.00226 0.00064 -0.00233 0.01512 -0.00067 D3 0.00031 -0.00263 0.00233 -0.01551 0.00069 D4 0.00087 0.00154 0.00071 0.01111 0.00115 D5 -0.00274 0.00404 0.00060 0.00082 -0.00122 D6 0.01747 0.00557 -0.17991 0.11153 0.10406 D7 -0.00411 -0.00278 0.21151 0.39969 -0.35475 D8 -0.00047 0.00569 0.00804 0.14569 -0.22869 D9 0.00320 -0.00017 -0.00216 -0.00155 0.04483 D10 0.00297 0.00462 0.01703 0.51461 -0.06976 D11 -0.00108 -0.00062 0.00412 -0.00883 -0.00319 D12 0.00266 0.00090 0.00099 -0.03326 -0.04746 D13 0.00109 0.00069 0.00167 0.04521 -0.03808 B11 B12 B13 B14 B15 B11 0.38965 B12 0.00597 0.47034 B13 -0.00050 0.01138 0.38682 B14 -0.00842 0.02176 0.00208 0.36375 B15 -0.00084 0.00594 0.00004 0.00318 0.37079 A1 0.00068 0.04503 -0.00105 0.00507 -0.00141 A2 0.00433 0.00491 0.00058 0.00394 0.00068 A3 0.00258 -0.14892 0.00223 0.00594 -0.01050 A4 0.00052 0.01345 -0.00356 -0.00277 -0.00091 A5 -0.00087 0.00675 -0.00270 -0.00227 0.00242 A6 -0.00065 -0.00320 -0.00077 -0.00237 0.00218 A7 -0.00893 0.01667 0.01832 -0.05822 -0.00742 A8 0.00854 -0.41899 -0.01593 0.11291 0.02901 A9 -0.00120 -0.13904 -0.01081 0.03853 0.01752 A10 -0.00553 0.01310 -0.00225 0.00155 0.00191 A11 -0.00626 0.05380 -0.02335 0.01975 -0.02962 A12 0.00313 -0.04192 0.00182 -0.00067 -0.00407 A13 0.00078 0.04972 0.00008 0.00256 -0.00988 A14 0.00622 0.04694 0.00414 -0.00417 -0.00104 D1 -0.00103 0.05748 0.00051 -0.00498 0.00243 D2 -0.00412 0.05768 -0.00071 -0.00935 0.00287 D3 -0.00054 -0.00354 0.00110 -0.00174 -0.00158 D4 0.00224 0.01196 -0.00262 -0.00057 -0.00011 D5 -0.00070 -0.00692 -0.00128 -0.00322 -0.00081 D6 -0.07699 0.04339 0.00314 0.02049 0.00216 D7 0.08036 -0.20129 -0.00214 0.00702 0.02004 D8 -0.02604 0.08876 -0.00710 -0.02267 0.03119 D9 -0.00241 -0.01261 0.00475 0.00185 0.00010 D10 -0.00374 0.00436 0.00396 -0.00067 0.03713 D11 -0.00011 0.00176 -0.00541 -0.00747 0.00227 D12 0.00366 -0.01307 0.00379 0.00449 0.01552 D13 -0.00360 0.00181 -0.00195 -0.01455 -0.00370 A1 A2 A3 A4 A5 A1 0.27642 A2 0.08485 0.31168 A3 -0.13634 0.09258 1.29291 A4 0.00134 0.00683 -0.04525 0.26137 A5 -0.00025 0.00457 -0.00188 0.08776 0.25483 A6 0.00086 0.02984 0.14420 -0.02259 0.00515 A7 0.02108 -0.01328 0.17915 -0.01784 -0.01957 A8 -0.27657 0.04463 0.58659 -0.01708 -0.01858 A9 -0.05444 -0.04422 0.06692 -0.01217 -0.01125 A10 -0.00705 -0.00220 0.03150 0.00225 0.01064 A11 0.00676 0.06236 0.40998 0.00146 -0.00323 A12 0.00342 0.00045 0.00394 0.00118 0.00221 A13 -0.00733 -0.00850 -0.00641 -0.00315 -0.00208 A14 -0.00086 0.00891 0.06968 0.00002 -0.00403 D1 -0.00524 -0.07954 -0.15102 -0.00350 0.00582 D2 0.07988 -0.06357 -0.32506 -0.00224 -0.00077 D3 -0.00730 -0.00933 -0.00589 0.00828 -0.01821 D4 0.00160 0.00016 -0.02092 0.03244 -0.00145 D5 -0.00243 -0.00371 0.00280 -0.00576 0.00388 D6 -0.02268 0.00469 0.05756 -0.00428 -0.01131 D7 -0.04612 -0.08846 -0.21163 -0.04744 -0.00428 D8 0.06091 -0.15764 -0.85733 0.00413 0.01509 D9 -0.00088 0.01307 0.00746 -0.00260 -0.00379 D10 -0.00279 -0.09818 -0.49115 -0.01151 0.00533 D11 -0.00167 -0.00217 -0.00406 0.00159 0.00328 D12 -0.00774 -0.00185 0.02681 0.00108 0.00368 D13 0.00373 -0.00903 -0.14330 -0.00255 -0.00127 A6 A7 A8 A9 A10 A6 0.29936 A7 0.00310 14.28432 A8 0.02740 -13.77122 18.18088 A9 -0.01596 -0.26656 3.87462 5.02079 A10 0.00101 -0.07706 0.09165 0.08917 0.19442 A11 -0.01705 0.03316 0.03483 0.86948 0.03424 A12 0.00022 -0.01028 0.01330 0.04373 -0.00602 A13 0.00218 0.02693 -0.09038 -0.28477 -0.00485 A14 -0.00220 0.03203 -0.11202 0.02022 0.00005 D1 -0.00795 -0.05990 -0.29640 -0.08800 0.00388 D2 -0.00709 -0.04443 -0.28738 0.03929 0.00329 D3 -0.00277 -0.02753 0.07843 0.01304 -0.01914 D4 -0.00929 0.01081 -0.05318 0.00294 0.00206 D5 -0.02465 0.01146 0.03023 -0.00834 0.00137 D6 -0.00519 -1.69294 1.84485 -0.13213 0.11734 D7 0.01376 1.96376 0.14510 1.98898 -0.10076 D8 0.00749 0.18076 -0.04559 0.02039 0.01427 D9 0.00110 -0.10329 0.16721 0.02148 0.00310 D10 -0.00375 -0.17436 2.10365 2.34999 0.00009 D11 0.00052 -0.08555 0.08495 -0.04844 -0.02819 D12 0.00134 -0.00601 -0.05617 -0.33372 -0.00250 D13 0.00354 0.05396 0.07555 0.02525 0.00213 A11 A12 A13 A14 D1 A11 1.38016 A12 0.16988 0.30028 A13 -0.10243 -0.00108 0.29139 A14 0.09954 -0.01820 0.07134 0.28251 D1 0.01768 0.00073 0.00117 -0.00296 0.24217 D2 -0.10673 0.00196 -0.00282 -0.01014 0.13395 D3 -0.02077 -0.00122 0.00123 0.00226 0.00595 D4 -0.00263 0.00038 -0.00049 -0.00394 0.00422 D5 0.00311 0.00051 0.00050 0.00306 0.00493 D6 0.09766 -0.01516 0.03529 0.01082 -0.01856 D7 -0.57467 0.00827 -0.03520 -0.13474 -0.08860 D8 -0.88447 -0.04301 0.08149 -0.15436 0.07508 D9 0.00378 0.01694 -0.00053 0.00046 -0.00703 D10 -0.14703 -0.01475 -0.07708 -0.09910 -0.01736 D11 -0.00134 0.02533 0.00314 -0.00231 0.00383 D12 -0.16371 0.00067 0.01053 -0.07201 -0.00541 D13 -0.16603 0.00250 0.06165 0.00209 -0.00425 D2 D3 D4 D5 D6 D2 0.28469 D3 0.00649 0.11277 D4 -0.00567 -0.00895 0.12180 D5 0.02208 -0.02224 -0.01669 0.10125 D6 -0.01640 0.00821 0.00040 0.01474 3.59894 D7 0.13741 -0.05904 -0.06905 -0.01308 -3.58696 D8 0.34228 0.01283 0.02075 -0.02836 0.57626 D9 -0.00931 0.00823 -0.01048 -0.00020 0.36851 D10 0.14942 0.01736 0.00469 -0.02103 0.06595 D11 0.00480 -0.00136 0.00206 -0.00217 0.03795 D12 -0.00871 -0.00181 0.00251 -0.00084 -0.01494 D13 0.02046 0.00049 -0.00106 -0.00194 0.01349 D7 D8 D9 D10 D11 D7 5.51592 D8 0.42066 1.82688 D9 -0.34907 -0.14031 0.27686 D10 1.39834 0.97587 0.03155 1.97302 D11 -0.01988 0.02860 0.00519 -0.06083 0.10068 D12 0.01679 0.07597 -0.00832 -0.07892 -0.00597 D13 0.16218 0.27681 0.00575 0.24619 -0.01481 D12 D13 D12 0.21987 D13 -0.08197 0.23002 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 119.18848 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 65 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05129 -0.00005 -0.00004 -0.00033 -0.00037 2.05092 B2 2.04904 -0.00016 0.00005 -0.00051 -0.00046 2.04857 B3 2.85034 -0.00005 0.00000 -0.00050 -0.00050 2.84984 B4 2.48632 0.00001 0.00001 0.00006 0.00007 2.48638 B5 2.02950 -0.00019 0.00003 -0.00053 -0.00050 2.02901 B6 2.02900 -0.00003 -0.00004 -0.00008 -0.00012 2.02888 B7 2.03484 -0.00004 -0.00001 -0.00011 -0.00012 2.03472 B8 7.72190 -0.00050 0.00001 -0.00084 -0.00083 7.72106 B9 6.64321 0.00012 -0.00004 0.00012 0.00008 6.64329 B10 2.48674 -0.00010 0.00000 -0.00061 -0.00061 2.48613 B11 2.03017 -0.00021 -0.00012 -0.00053 -0.00065 2.02952 B12 2.84725 0.00023 0.00003 0.00115 0.00118 2.84843 B13 2.03466 0.00002 0.00000 0.00003 0.00003 2.03469 B14 2.05287 -0.00056 -0.00013 -0.00151 -0.00164 2.05123 B15 2.04878 0.00003 -0.00003 0.00014 0.00012 2.04890 A1 1.87847 0.00005 0.00010 0.00043 0.00053 1.87900 A2 1.92737 0.00005 -0.00002 0.00004 0.00002 1.92739 A3 2.17600 0.00000 0.00000 0.00001 0.00001 2.17600 A4 2.12587 -0.00006 -0.00002 -0.00035 -0.00037 2.12550 A5 2.12801 -0.00004 -0.00004 -0.00010 -0.00014 2.12787 A6 2.01707 0.00003 -0.00001 0.00019 0.00018 2.01725 A7 1.57073 -0.00057 0.00001 -0.00013 -0.00012 1.57061 A8 1.33271 0.00029 0.00000 0.00022 0.00022 1.33293 A9 1.33300 -0.00012 0.00001 -0.00021 -0.00020 1.33281 A10 1.39163 -0.00005 0.00000 -0.00069 -0.00069 1.39094 A11 2.17586 0.00007 -0.00001 0.00038 0.00037 2.17622 A12 2.08909 -0.00002 0.00002 -0.00012 -0.00010 2.08899 A13 1.91627 0.00005 0.00000 -0.00030 -0.00030 1.91597 A14 1.92671 0.00011 0.00001 0.00067 0.00068 1.92739 D1 2.09190 0.00000 -0.00001 0.00063 0.00062 2.09252 D2 0.40253 -0.00018 -0.00005 -0.00127 -0.00133 0.40121 D3 -0.03485 -0.00007 0.00006 -0.00054 -0.00048 -0.03533 D4 3.10203 0.00002 -0.00004 0.00061 0.00057 3.10261 D5 3.09357 0.00002 0.00002 0.00034 0.00036 3.09393 D6 1.12449 -0.00003 0.00001 0.00035 0.00035 1.12484 D7 1.16088 0.00004 0.00001 0.00057 0.00058 1.16146 D8 -0.90841 -0.00001 -0.00001 0.00006 0.00004 -0.90837 D9 1.29950 -0.00006 -0.00003 0.00014 0.00012 1.29961 D10 1.16229 -0.00011 0.00000 -0.00061 -0.00061 1.16168 D11 -1.92848 -0.00012 -0.00001 -0.00169 -0.00171 -1.93019 D12 -3.81263 -0.00002 -0.00002 0.00035 0.00033 -3.81230 D13 0.39858 0.00007 0.00002 0.00090 0.00092 0.39950 Item Value Threshold Pt 89 Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in energy=-2.287706D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085299( 1) 3 3 H 1 1.084058( 2) 2 107.659( 16) 4 4 C 1 1.508072( 3) 3 110.431( 17) 2 119.892( 30) 0 5 5 C 4 1.315737( 4) 1 124.676( 18) 3 22.987( 31) 0 6 6 H 5 1.073705( 5) 4 121.782( 19) 1 -2.024( 32) 0 7 7 H 5 1.073636( 6) 4 121.918( 20) 1 177.766( 33) 0 8 8 H 4 1.076729( 7) 1 115.580( 21) 5 177.269( 34) 0 9 9 H 5 4.085811( 8) 4 89.989( 22) 1 64.449( 35) 0 10 10 C 5 3.515479( 9) 4 76.371( 23) 1 66.547( 36) 0 11 11 C 10 1.315601( 10) 5 76.364( 24) 4 -52.046( 37) 0 12 12 H 10 1.073977( 11) 5 79.695( 25) 4 74.462( 38) 0 13 13 C 11 1.507322( 12) 10 124.688( 26) 5 66.559( 39) 0 14 14 H 11 1.076711( 13) 10 119.690( 27) 5 -110.592( 40) 0 15 15 H 13 1.085466( 14) 11 109.777( 28) 10 -218.429( 41) 0 16 16 H 13 1.084230( 15) 11 110.431( 29) 10 22.889( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085299 3 1 0 1.032978 0.000000 -0.328844 4 6 0 -0.715280 1.225195 -0.511423 5 6 0 -0.344554 1.924215 -1.562659 6 1 0 0.537035 1.677414 -2.123668 7 1 0 -0.907562 2.770190 -1.909129 8 1 0 -1.612849 1.494723 0.018738 9 1 0 -1.086816 -1.296317 -3.964965 10 6 0 -1.315868 -1.167813 -2.924463 11 6 0 -0.463033 -1.499406 -1.979198 12 1 0 -2.277609 -0.747626 -2.696594 13 6 0 -0.698006 -1.300789 -0.503610 14 1 0 0.498244 -1.904289 -2.246263 15 1 0 -0.301692 -2.147103 0.048591 16 1 0 -1.760018 -1.237461 -0.294622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085299 0.000000 3 H 1.084058 1.751241 0.000000 4 C 1.508072 2.135942 2.142625 0.000000 5 C 2.502643 3.291353 2.668800 1.315737 0.000000 6 H 2.759001 3.660546 2.506206 2.090964 1.073705 7 H 3.484594 4.179022 3.733222 2.092263 1.073636 8 H 2.199052 2.443979 3.058661 1.076729 2.072161 9 H 4.310748 5.326047 4.404013 4.292204 4.085811 10 C 3.412884 4.378754 3.690271 3.451080 3.515479 11 C 2.525835 3.442930 2.685132 3.105067 3.450902 12 H 3.608056 4.477630 4.138256 3.332847 3.487298 13 C 1.559772 2.168848 2.172303 2.526055 3.412794 14 H 2.986680 3.869608 2.754768 3.778356 3.979330 15 H 2.168740 2.403297 2.556140 3.443408 4.378766 16 H 2.171583 2.556004 3.055045 2.683869 3.688855 6 7 8 9 10 6 H 0.000000 7 H 1.824020 0.000000 8 H 3.040605 2.416798 0.000000 9 H 3.856208 4.560162 4.892494 0.000000 10 C 3.488529 4.087234 3.979915 1.073137 0.000000 11 C 3.333645 4.293247 3.778708 2.091320 1.315601 12 H 3.759160 3.856444 3.583722 1.824230 1.073977 13 C 3.608269 4.311876 2.987420 3.483126 2.501992 14 H 3.584010 4.892924 4.597850 2.415778 2.072042 15 H 4.477622 5.327243 3.870778 4.177186 3.290381 16 H 4.137433 4.403928 2.754030 3.732034 2.667992 11 12 13 14 15 11 C 0.000000 12 H 2.091056 0.000000 13 C 1.507322 2.758680 0.000000 14 H 1.076711 3.040728 2.198196 0.000000 15 H 2.134823 3.660440 1.085466 2.442378 0.000000 16 H 2.142098 2.505456 1.084230 3.058318 1.752700 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6587 H2-C1-C4=109.8235 H3-C1-C4=110.4311 C1-C4-C5=124.6758 C4-C5-H6=121.7821 C4-C5-H7=121.9177 H6-C5-H7=116.2999 C1-C4-H8=115.58 C5-C4-H8=119.6887 C4-C5-H9= 89.9893 H6-C5-H9= 70.1702 H7-C5-H9=109.6381 C4-C5-C10= 76.3711 H6-C5-C10= 79.7633 H7-C5-C10=115.0334 H9-C5-C10= 13.7758 C5-C10-C11= 76.3641 C5-C10-H12= 79.6952 C11-C10-H12=121.7805 C10-C11-C13=124.6883 C10-C11-H14=119.6903 C13-C11-H14=115.5653 C11-C13-H15=109.777 C11-C13-H16=110.4313 H15-C13-H16=107.7647 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738520 1.144427 -0.249624 2 1 0 -1.200687 2.087306 0.024706 3 1 0 -0.748805 1.075627 -1.331448 4 6 0 -1.510766 0.000438 0.357997 5 6 0 -1.741292 -1.148515 -0.240275 6 1 0 -1.410282 -1.340111 -1.243552 7 1 0 -2.267291 -1.947148 0.247786 8 1 0 -1.846610 0.151685 1.369768 9 1 0 2.265722 -1.947026 -0.249073 10 6 0 1.741207 -1.148794 0.240142 11 6 0 1.510685 0.000211 -0.357733 12 1 0 1.408890 -1.341213 1.243121 13 6 0 0.739142 1.143746 0.249778 14 1 0 1.846094 0.151617 -1.369605 15 1 0 1.202093 2.086264 -0.025130 16 1 0 0.748138 1.073920 1.331720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9525069 2.7697479 2.0101583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5231579772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689927966 A.U. after 12 cycles Convg = 0.8006D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204024 0.000184831 -0.000451136 2 1 -0.000085220 0.000082318 -0.000010380 3 1 0.000048254 -0.000046086 -0.000253269 4 6 0.000030896 0.000245018 0.000187793 5 6 0.000570975 0.001524036 0.001120699 6 1 0.000082874 0.000073282 0.000043803 7 1 -0.000068214 0.000007060 0.000158863 8 1 -0.000005948 -0.000055421 0.000022497 9 1 0.000066953 -0.000201939 -0.000334579 10 6 -0.000556107 -0.001537112 -0.000179441 11 6 0.000138529 -0.000314218 -0.000265201 12 1 0.000066965 -0.000274908 -0.000080423 13 6 -0.000363001 0.000260105 0.000084065 14 1 0.000024440 -0.000021494 0.000011565 15 1 -0.000173311 0.000064078 -0.000035881 16 1 0.000017890 0.000010449 -0.000018974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537112 RMS 0.000402874 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000010( 1) 3 H 1 0.000123( 2) 2 0.000175( 16) 4 C 1 -0.000343( 3) 3 -0.000018( 17) 2 -0.000161( 30) 0 5 C 4 -0.000675( 4) 1 -0.001989( 18) 3 -0.000359( 31) 0 6 H 5 0.000028( 5) 4 0.000030( 19) 1 -0.000198( 32) 0 7 H 5 -0.000010( 6) 4 -0.000328( 20) 1 0.000105( 33) 0 8 H 4 0.000002( 7) 1 -0.000115( 21) 5 -0.000039( 34) 0 9 H 5 0.000344( 8) 4 0.001382( 22) 1 -0.000647( 35) 0 10 C 5 0.002016( 9) 4 -0.002338( 23) 1 0.000154( 36) 0 11 C 10 -0.000391( 10) 5 -0.000419( 24) 4 0.002092( 37) 0 12 H 10 -0.000185( 11) 5 0.000457( 25) 4 -0.000085( 38) 0 13 C 11 0.000154( 12) 10 -0.001847( 26) 5 -0.000349( 39) 0 14 H 11 0.000027( 13) 10 0.000038( 27) 5 -0.000019( 40) 0 15 H 13 -0.000131( 14) 11 0.000098( 28) 10 -0.000243( 41) 0 16 H 13 -0.000021( 15) 11 -0.000028( 29) 10 -0.000026( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002338233 RMS 0.000779303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 89 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37018 B2 0.00576 0.36939 B3 0.01016 0.00574 0.46324 B4 0.00864 -0.01190 0.09644 0.79027 B5 0.00073 -0.00100 0.00003 -0.00216 0.39463 B6 0.00113 -0.00061 0.00700 0.01089 0.00317 B7 0.00116 -0.00069 0.00429 0.00210 -0.00005 B8 0.00286 -0.00193 0.00661 -0.00693 -0.00210 B9 0.01222 0.01278 -0.05915 -0.05042 -0.00668 B10 -0.00146 0.00038 -0.02998 -0.01029 0.00136 B11 0.00291 -0.00072 0.00064 -0.00319 -0.00230 B12 -0.00129 0.00688 0.03397 -0.02125 0.00022 B13 0.00106 -0.00050 -0.00449 0.00002 -0.00053 B14 0.01187 0.00290 -0.01587 -0.01708 -0.00231 B15 -0.00031 -0.00132 0.00622 -0.00470 0.00071 A1 0.00899 0.02420 -0.04479 -0.04293 0.00036 A2 -0.00566 0.01103 0.00557 0.00715 0.00264 A3 0.02662 -0.03003 0.12545 0.27111 -0.01950 A4 0.00044 -0.00195 -0.01694 0.00744 -0.00034 A5 0.00189 -0.00199 0.00652 0.00776 -0.02120 A6 -0.00087 0.00421 0.04225 -0.03873 -0.00533 A7 0.03269 0.00740 -0.03316 -0.08487 -0.00842 A8 0.03722 -0.00909 -0.04700 0.15614 -0.00652 A9 0.00415 0.02914 -0.35003 -0.28376 0.00551 A10 0.00053 0.00376 0.00954 0.00244 0.00048 A11 -0.00560 -0.01510 -0.14041 -0.00933 -0.00019 A12 -0.00063 -0.00241 -0.00468 -0.00395 -0.00027 A13 0.00138 -0.00105 0.04158 0.02664 0.00162 A14 -0.00318 -0.00159 -0.01597 0.00715 -0.00109 D1 -0.00542 0.00024 0.02370 -0.04098 -0.00059 D2 -0.01872 0.01092 -0.01046 -0.08100 -0.00307 D3 -0.00265 -0.00329 -0.00969 -0.00049 -0.00142 D4 -0.00291 -0.00041 -0.00393 0.00340 0.00204 D5 0.00109 -0.00166 -0.00404 0.01469 -0.00092 D6 -0.02302 -0.00309 0.00372 0.00109 0.00845 D7 0.05328 0.03126 0.02760 -0.06969 -0.02102 D8 -0.00939 0.03158 0.08405 -0.20198 -0.00136 D9 -0.00097 0.00088 0.00450 0.00430 0.00207 D10 -0.00226 0.03017 -0.12959 -0.26665 0.00682 D11 -0.00412 -0.00082 0.00482 0.00159 -0.00081 D12 0.00198 0.00118 0.06826 0.04694 0.00148 D13 0.00180 0.00423 0.00914 -0.03760 0.00067 B6 B7 B8 B9 B10 B6 0.39400 B7 0.00166 0.38819 B8 0.00048 -0.00123 0.17748 B9 -0.00189 0.00269 -0.12722 0.40345 B10 0.00629 0.00448 0.02019 -0.05996 0.81519 B11 -0.00085 0.00079 0.00257 -0.00902 0.01641 B12 -0.00142 0.00486 0.00873 -0.07890 0.09128 B13 0.00010 -0.00140 -0.00106 0.00130 0.01015 B14 -0.00440 0.00059 0.00036 0.00187 0.02406 B15 -0.00017 0.00059 0.00073 0.00741 -0.00255 A1 -0.00122 0.00292 0.00345 -0.01946 0.01898 A2 -0.00297 0.00620 0.00620 -0.00513 0.01555 A3 0.01246 -0.03019 -0.01145 -0.01284 -0.00323 A4 -0.02067 0.00295 -0.00124 -0.00862 -0.00402 A5 0.00267 -0.00306 -0.00156 -0.00520 -0.00725 A6 0.00059 0.00035 0.00180 -0.00105 -0.00843 A7 -0.00365 0.00951 1.35810 -0.88365 0.13773 A8 0.00588 -0.02071 -1.35762 1.81374 -0.43434 A9 0.00921 0.00710 0.05333 0.90938 0.13288 A10 -0.00485 -0.00027 -0.00535 0.03356 -0.00585 A11 0.00041 0.00332 0.00628 -0.00761 0.33824 A12 -0.00094 0.00062 -0.00517 0.00852 0.04266 A13 0.00166 0.00031 0.00338 -0.03165 -0.02797 A14 0.00070 -0.00074 -0.00537 -0.01427 0.01517 D1 0.00147 0.00072 0.00017 -0.03916 0.04575 D2 0.00256 0.00083 -0.00559 0.01249 0.00570 D3 0.00022 -0.00281 -0.00156 -0.01454 -0.00015 D4 0.00053 0.00111 -0.00394 0.01439 -0.00423 D5 -0.00286 0.00390 -0.00045 0.00199 -0.00333 D6 0.01891 0.00734 -0.16131 0.09762 0.12720 D7 -0.00751 -0.00722 0.15772 0.43300 -0.40742 D8 0.00035 0.00636 0.00584 0.13836 -0.21296 D9 0.00390 0.00067 0.00618 -0.00828 0.05622 D10 0.00593 0.00827 0.05546 0.48593 -0.02207 D11 -0.00087 -0.00042 0.00467 -0.01072 0.00055 D12 0.00260 0.00082 -0.00037 -0.03269 -0.04823 D13 0.00123 0.00095 0.00693 0.04374 -0.03661 B11 B12 B13 B14 B15 B11 0.39092 B12 0.00995 0.46003 B13 0.00017 0.01035 0.38674 B14 -0.00473 0.03122 0.00371 0.37425 B15 -0.00095 0.00542 -0.00004 0.00284 0.37080 A1 0.00195 0.04374 -0.00110 0.00826 -0.00156 A2 0.00816 -0.00160 0.00005 0.01331 0.00020 A3 -0.00919 -0.14809 0.00125 -0.02470 -0.00919 A4 0.00166 0.01460 -0.00330 0.00032 -0.00103 A5 0.00001 0.00723 -0.00255 0.00006 0.00233 A6 -0.00023 -0.00480 -0.00095 -0.00142 0.00212 A7 0.01301 0.11247 0.03342 0.00779 -0.00909 A8 -0.04050 -0.49343 -0.03063 -0.02188 0.03386 A9 0.01151 -0.14168 -0.00999 0.07147 0.01608 A10 -0.00660 0.01536 -0.00204 -0.00104 0.00205 A11 -0.00467 0.05217 -0.02343 0.02376 -0.02981 A12 0.00182 -0.03867 0.00214 -0.00379 -0.00390 A13 0.00166 0.04637 -0.00030 0.00456 -0.01000 A14 0.00329 0.04455 0.00354 -0.01204 -0.00073 D1 0.00004 0.05879 0.00079 -0.00208 0.00232 D2 -0.00511 0.06526 0.00023 -0.01123 0.00304 D3 -0.00200 -0.00010 0.00143 -0.00522 -0.00139 D4 0.00036 0.01316 -0.00263 -0.00536 0.00011 D5 -0.00115 -0.00723 -0.00136 -0.00444 -0.00076 D6 -0.06942 0.03963 0.00333 0.03991 0.00128 D7 0.05892 -0.18095 -0.00136 -0.04708 0.02260 D8 -0.02633 0.10148 -0.00540 -0.02227 0.03133 D9 0.00102 -0.01363 0.00493 0.01071 -0.00029 D10 0.01191 -0.00349 0.00435 0.03945 0.03533 D11 0.00022 0.00368 -0.00512 -0.00645 0.00225 D12 0.00314 -0.01219 0.00386 0.00320 0.01559 D13 -0.00163 -0.00262 -0.00237 -0.00981 -0.00396 A1 A2 A3 A4 A5 A1 0.27647 A2 0.08440 0.30818 A3 -0.13937 0.08780 1.33936 A4 0.00192 0.00829 -0.05178 0.26214 A5 0.00010 0.00537 -0.00624 0.08831 0.25521 A6 0.00060 0.02873 0.14515 -0.02253 0.00515 A7 0.04922 0.07450 -0.06824 0.00470 -0.00178 A8 -0.30721 -0.03842 0.90884 -0.05260 -0.04447 A9 -0.05156 -0.04047 0.01962 -0.00530 -0.00671 A10 -0.00682 -0.00087 0.03212 0.00189 0.01046 A11 0.00682 0.06177 0.40619 0.00218 -0.00279 A12 0.00381 0.00248 0.00389 0.00079 0.00204 A13 -0.00787 -0.01082 -0.00444 -0.00301 -0.00209 A14 -0.00222 0.00561 0.08555 -0.00189 -0.00538 D1 -0.00465 -0.07798 -0.15752 -0.00276 0.00635 D2 0.08136 -0.05788 -0.33359 -0.00199 -0.00038 D3 -0.00690 -0.00722 -0.00567 0.00783 -0.01841 D4 0.00137 0.00027 -0.01527 0.03151 -0.00204 D5 -0.00263 -0.00417 0.00517 -0.00605 0.00368 D6 -0.02147 0.00516 0.03298 -0.00042 -0.00882 D7 -0.04730 -0.08193 -0.15808 -0.05733 -0.01035 D8 0.06377 -0.14747 -0.87715 0.00532 0.01625 D9 -0.00017 0.01384 -0.00481 -0.00078 -0.00259 D10 -0.00031 -0.09728 -0.54178 -0.00354 0.01045 D11 -0.00114 -0.00047 -0.00854 0.00198 0.00359 D12 -0.00768 -0.00137 0.02747 0.00088 0.00357 D13 0.00324 -0.01170 -0.14401 -0.00191 -0.00097 A6 A7 A8 A9 A10 A6 0.29912 A7 0.01378 14.62900 A8 0.02138 -14.70892 19.79348 A9 -0.01720 0.00276 3.53253 5.06865 A10 0.00138 -0.10215 0.11339 0.08892 0.19395 A11 -0.01738 0.06853 -0.00362 0.87307 0.03453 A12 0.00073 -0.04157 0.03822 0.04434 -0.00673 A13 0.00169 0.04941 -0.10312 -0.28736 -0.00409 A14 -0.00229 -0.02651 -0.02272 0.00360 0.00084 D1 -0.00786 -0.03911 -0.33045 -0.08113 0.00348 D2 -0.00605 -0.07412 -0.28642 0.04931 0.00149 D3 -0.00222 -0.06209 0.10669 0.01340 -0.01989 D4 -0.00900 -0.02997 -0.00544 -0.00262 0.00189 D5 -0.02465 0.00230 0.04390 -0.01082 0.00148 D6 -0.00621 -1.52984 1.64856 -0.10767 0.11773 D7 0.01789 1.49054 0.66709 1.93781 -0.10425 D8 0.00914 0.15945 -0.08156 0.04284 0.01117 D9 0.00072 -0.03024 0.07592 0.03384 0.00310 D10 -0.00587 0.16265 1.69847 2.40034 0.00092 D11 0.00074 -0.08110 0.06941 -0.04353 -0.02868 D12 0.00149 -0.01804 -0.04477 -0.33424 -0.00268 D13 0.00283 0.10061 0.03633 0.02520 0.00308 A11 A12 A13 A14 D1 A11 1.38023 A12 0.17038 0.29926 A13 -0.10311 -0.00001 0.29036 A14 0.09784 -0.01737 0.07113 0.28723 D1 0.01843 0.00029 0.00137 -0.00481 0.24288 D2 -0.10486 -0.00046 -0.00064 -0.01105 0.13407 D3 -0.02027 -0.00231 0.00237 0.00322 0.00544 D4 -0.00292 0.00003 0.00011 -0.00172 0.00328 D5 0.00286 0.00062 0.00049 0.00377 0.00465 D6 0.09917 -0.01410 0.03316 0.00156 -0.01466 D7 -0.57611 0.00213 -0.02657 -0.11143 -0.09878 D8 -0.88087 -0.04710 0.08495 -0.15775 0.07605 D9 0.00467 0.01720 -0.00131 -0.00394 -0.00520 D10 -0.14394 -0.01252 -0.08150 -0.11819 -0.00931 D11 -0.00067 0.02471 0.00361 -0.00332 0.00418 D12 -0.16363 0.00039 0.01084 -0.07155 -0.00562 D13 -0.16664 0.00389 0.06017 0.00071 -0.00354 D2 D3 D4 D5 D6 D2 0.28046 D3 0.00388 0.11163 D4 -0.00753 -0.00929 0.12236 D5 0.02191 -0.02211 -0.01636 0.10136 D6 -0.00941 0.00919 -0.00223 0.01337 3.61088 D7 0.11307 -0.06523 -0.06461 -0.00967 -3.60908 D8 0.33613 0.00838 0.01695 -0.02892 0.59094 D9 -0.00647 0.00844 -0.01189 -0.00085 0.37475 D10 0.16391 0.01942 -0.00073 -0.02385 0.09052 D11 0.00412 -0.00205 0.00130 -0.00233 0.04096 D12 -0.00948 -0.00210 0.00250 -0.00077 -0.01501 D13 0.02390 0.00196 -0.00068 -0.00213 0.01244 D7 D8 D9 D10 D11 D7 5.54132 D8 0.37330 1.81880 D9 -0.36173 -0.13407 0.28004 D10 1.35298 1.00626 0.04439 2.02356 D11 -0.02878 0.02798 0.00652 -0.05461 0.10072 D12 0.01591 0.07458 -0.00843 -0.07906 -0.00620 D13 0.16965 0.28270 0.00559 0.24399 -0.01388 D12 D13 D12 0.21981 D13 -0.08161 0.22814 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.43023 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 64 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05092 0.00009 0.00005 0.00018 0.00022 2.05114 B2 2.04857 0.00002 0.00009 -0.00004 0.00005 2.04863 B3 2.84984 0.00000 0.00008 -0.00006 0.00002 2.84987 B4 2.48638 -0.00003 -0.00001 -0.00004 -0.00005 2.48633 B5 2.02901 0.00002 0.00009 -0.00005 0.00004 2.02905 B6 2.02888 0.00001 0.00001 0.00002 0.00002 2.02890 B7 2.03472 0.00001 0.00002 0.00000 0.00002 2.03474 B8 7.72106 0.00011 0.00020 0.00003 0.00024 7.72130 B9 6.64329 -0.00001 0.00003 -0.00002 0.00001 6.64331 B10 2.48613 0.00004 0.00010 0.00003 0.00013 2.48625 B11 2.02952 0.00003 0.00008 -0.00005 0.00003 2.02955 B12 2.84843 0.00000 -0.00019 0.00019 0.00000 2.84843 B13 2.03469 0.00001 -0.00001 0.00002 0.00001 2.03470 B14 2.05123 0.00011 0.00024 -0.00007 0.00016 2.05140 B15 2.04890 -0.00001 -0.00003 -0.00001 -0.00003 2.04886 A1 1.87900 0.00001 -0.00006 0.00001 -0.00005 1.87894 A2 1.92739 0.00005 -0.00001 0.00025 0.00024 1.92763 A3 2.17600 -0.00003 0.00000 -0.00008 -0.00008 2.17593 A4 2.12550 0.00002 0.00006 0.00004 0.00009 2.12559 A5 2.12787 0.00000 0.00001 -0.00004 -0.00003 2.12784 A6 2.01725 0.00000 -0.00003 0.00004 0.00001 2.01726 A7 1.57061 0.00010 0.00001 -0.00006 -0.00005 1.57056 A8 1.33293 -0.00008 -0.00005 -0.00005 -0.00009 1.33284 A9 1.33281 0.00002 0.00003 0.00000 0.00003 1.33283 A10 1.39094 0.00000 0.00012 -0.00010 0.00002 1.39097 A11 2.17622 -0.00003 -0.00006 -0.00010 -0.00016 2.17606 A12 2.08899 -0.00001 0.00002 -0.00006 -0.00003 2.08896 A13 1.91597 0.00000 0.00005 0.00010 0.00015 1.91612 A14 1.92739 -0.00004 -0.00011 -0.00011 -0.00022 1.92717 D1 2.09252 0.00001 -0.00011 0.00014 0.00003 2.09255 D2 0.40121 -0.00001 0.00020 -0.00028 -0.00009 0.40112 D3 -0.03533 -0.00002 0.00010 -0.00033 -0.00024 -0.03557 D4 3.10261 -0.00003 -0.00010 -0.00029 -0.00039 3.10222 D5 3.09393 -0.00001 -0.00005 -0.00005 -0.00011 3.09382 D6 1.12484 0.00001 -0.00006 0.00001 -0.00004 1.12480 D7 1.16146 -0.00003 -0.00009 -0.00002 -0.00011 1.16135 D8 -0.90837 -0.00003 -0.00001 -0.00014 -0.00015 -0.90851 D9 1.29961 0.00005 -0.00002 0.00008 0.00006 1.29967 D10 1.16168 0.00005 0.00010 0.00012 0.00023 1.16191 D11 -1.93019 0.00000 0.00028 -0.00012 0.00016 -1.93003 D12 -3.81230 -0.00001 -0.00007 0.00000 -0.00007 -3.81237 D13 0.39950 0.00000 -0.00016 0.00010 -0.00006 0.39944 Item Value Threshold Pt 89 Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in energy=-1.300159D-07 Optimization completed. -- Optimized point # 89 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0854 -DE/DX = 0.0 ! ! B2 1.0841 -DE/DX = 0.0001 ! ! B3 1.5081 -DE/DX = -0.0003 ! ! B4 1.3157 -DE/DX = -0.0007 ! ! B5 1.0737 -DE/DX = 0.0 ! ! B6 1.0736 -DE/DX = 0.0 ! ! B7 1.0767 -DE/DX = 0.0 ! ! B8 4.0859 -DE/DX = 0.0003 ! ! B9 3.5155 -DE/DX = 0.002 ! ! B10 1.3157 -DE/DX = -0.0004 ! ! B11 1.074 -DE/DX = -0.0002 ! ! B12 1.5073 -DE/DX = 0.0002 ! ! B13 1.0767 -DE/DX = 0.0 ! ! B14 1.0856 -DE/DX = -0.0001 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.6556 -DE/DX = 0.0002 ! ! A2 110.445 -DE/DX = 0.0 ! ! A3 124.6715 -DE/DX = -0.002 ! ! A4 121.7875 -DE/DX = 0.0 ! ! A5 121.9161 -DE/DX = -0.0003 ! ! A6 115.5803 -DE/DX = -0.0001 ! ! A7 89.9866 -DE/DX = 0.0014 ! ! A8 76.366 -DE/DX = -0.0023 ! ! A9 76.3658 -DE/DX = -0.0004 ! ! A10 79.6966 -DE/DX = 0.0005 ! ! A11 124.6791 -DE/DX = -0.0018 ! ! A12 119.6884 -DE/DX = 0.0 ! ! A13 109.7857 -DE/DX = 0.0001 ! ! A14 110.419 -DE/DX = 0.0 ! ! D1 119.8944 -DE/DX = -0.0002 ! ! D2 22.9825 -DE/DX = -0.0004 ! ! D3 -2.0378 -DE/DX = -0.0002 ! ! D4 177.7439 -DE/DX = 0.0001 ! ! D5 177.2628 -DE/DX = 0.0 ! ! D6 64.4463 -DE/DX = -0.0006 ! ! D7 66.5407 -DE/DX = 0.0002 ! ! D8 -52.0539 -DE/DX = 0.0021 ! ! D9 74.4655 -DE/DX = -0.0001 ! ! D10 66.5724 -DE/DX = -0.0003 ! ! D11 -110.5825 -DE/DX = 0.0 ! ! D12 -218.4327 -DE/DX = -0.0002 ! ! D13 22.886 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.07852 NET REACTION COORDINATE UP TO THIS POINT = 8.84301 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086965( 1) 3 3 H 1 1.089045( 2) 2 108.470( 16) 4 4 C 1 1.507723( 3) 3 110.407( 17) 2 119.872( 30) 0 5 5 C 4 1.316061( 4) 1 124.667( 18) 3 22.091( 31) 0 6 6 H 5 1.077252( 5) 4 121.659( 19) 1 -1.574( 32) 0 7 7 H 5 1.070792( 6) 4 121.609( 20) 1 177.361( 33) 0 8 8 H 4 1.076302( 7) 1 115.502( 21) 5 177.427( 34) 0 9 9 H 5 4.112464( 8) 4 89.796( 22) 1 64.542( 35) 0 10 10 C 5 3.530785( 9) 4 76.040( 23) 1 66.684( 36) 0 11 11 C 10 1.316088( 10) 5 76.125( 24) 4 -52.216( 37) 0 12 12 H 10 1.065039( 11) 5 79.967( 25) 4 74.425( 38) 0 13 13 C 11 1.509487( 12) 10 124.551( 26) 5 66.692( 39) 0 14 14 H 11 1.076784( 13) 10 119.815( 27) 5 -110.715( 40) 0 15 15 H 13 1.080091( 14) 11 109.749( 28) 10 -219.038( 41) 0 16 16 H 13 1.081438( 15) 11 110.434( 29) 10 22.642( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086965 3 1 0 1.032948 0.000000 -0.345018 4 6 0 -0.721607 1.225354 -0.501018 5 6 0 -0.355300 1.934243 -1.547589 6 1 0 0.526202 1.689014 -2.116173 7 1 0 -0.928409 2.773204 -1.885656 8 1 0 -1.617804 1.486779 0.034627 9 1 0 -1.100134 -1.297752 -3.979007 10 6 0 -1.329999 -1.169494 -2.919894 11 6 0 -0.468466 -1.496483 -1.980252 12 1 0 -2.285848 -0.760000 -2.689732 13 6 0 -0.699426 -1.301014 -0.501401 14 1 0 0.493317 -1.897404 -2.251731 15 1 0 -0.305598 -2.145829 0.044295 16 1 0 -1.758195 -1.242108 -0.289160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086965 0.000000 3 H 1.089045 1.765661 0.000000 4 C 1.507723 2.131643 2.145761 0.000000 5 C 2.502512 3.287615 2.667341 1.316061 0.000000 6 H 2.758232 3.659201 2.499310 2.093020 1.077252 7 H 3.479698 4.170022 3.729764 2.087062 1.070792 8 H 2.197499 2.436230 3.062863 1.076302 2.073052 9 H 4.327465 5.344018 4.409089 4.313438 4.112464 10 C 3.415025 4.380814 3.685270 3.457802 3.530785 11 C 2.525930 3.444814 2.677255 3.108152 3.459753 12 H 3.610728 4.479525 4.133968 3.343493 3.505774 13 C 1.559883 2.169041 2.172144 2.526465 3.417575 14 H 2.985598 3.871743 2.743519 3.780563 3.987165 15 H 2.167933 2.405230 2.558877 3.440247 4.379903 16 H 2.172025 2.554956 3.055557 2.684728 3.693367 6 7 8 9 10 6 H 0.000000 7 H 1.828796 0.000000 8 H 3.043616 2.411978 0.000000 9 H 3.877614 4.580860 4.912316 0.000000 10 C 3.501788 4.095826 3.983442 1.091334 0.000000 11 C 3.339945 4.295430 3.778964 2.105592 1.316088 12 H 3.772833 3.869458 3.593943 1.832301 1.065039 13 C 3.612467 4.309042 2.983711 3.500617 2.502804 14 H 3.589130 4.895905 4.597495 2.425315 2.073831 15 H 4.479457 5.320666 3.862359 4.187777 3.284667 16 H 4.141005 4.400008 2.751612 3.748481 2.666343 11 12 13 14 15 11 C 0.000000 12 H 2.085341 0.000000 13 C 1.509487 2.756488 0.000000 14 H 1.076784 3.034682 2.200448 0.000000 15 H 2.132361 3.649221 1.080091 2.443709 0.000000 16 H 2.141939 2.504714 1.081438 3.057843 1.742969 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.47 H2-C1-C4=109.4085 H3-C1-C4=110.4065 C1-C4-C5=124.6672 C4-C5-H6=121.6595 C4-C5-H7=121.6092 H6-C5-H7=116.7233 C1-C4-H8=115.5021 C5-C4-H8=119.7813 C4-C5-H9= 89.7955 H6-C5-H9= 69.955 H7-C5-H9=109.3994 C4-C5-C10= 76.0396 H6-C5-C10= 79.6676 H7-C5-C10=114.7255 H9-C5-C10= 13.9185 C5-C10-C11= 76.1251 C5-C10-H12= 79.9666 C11-C10-H12=121.9203 C10-C11-C13=124.5512 C10-C11-H14=119.8153 C13-C11-H14=115.587 C11-C13-H15=109.7491 C11-C13-H16=110.4339 H15-C13-H16=107.4835 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739832 1.141243 0.252164 2 1 0 1.205835 2.082841 -0.026632 3 1 0 0.742524 1.063252 1.338409 4 6 0 1.512343 -0.000337 -0.358780 5 6 0 1.749109 -1.148682 0.238934 6 1 0 1.415227 -1.342002 1.244728 7 1 0 2.268625 -1.942888 -0.256986 8 1 0 1.844401 0.153994 -1.370880 9 1 0 -2.283516 -1.954934 0.255028 10 6 0 -1.748615 -1.144526 -0.243098 11 6 0 -1.511700 0.001320 0.359394 12 1 0 -1.424203 -1.334434 -1.239592 13 6 0 -0.737084 1.144750 -0.249776 14 1 0 -1.845316 0.152834 1.371919 15 1 0 -1.198945 2.083124 0.019921 16 1 0 -0.747943 1.075603 -1.328946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9601539 2.7559107 2.0051902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3755274820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689641831 A.U. after 12 cycles Convg = 0.7959D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001844734 -0.000189995 -0.000604673 2 1 0.001559516 -0.000354291 -0.001266299 3 1 -0.003000098 0.000318154 0.002263891 4 6 0.001009192 0.000110076 -0.000626695 5 6 0.002138193 -0.001783514 0.000760083 6 1 -0.002034637 0.001291873 0.001399257 7 1 -0.000302140 0.002096690 -0.000879014 8 1 -0.000317839 0.000134540 0.000017524 9 1 -0.002693826 0.001258724 0.012102839 10 6 0.008822274 -0.005684984 -0.013295143 11 6 -0.000790690 -0.000399186 0.000046455 12 1 -0.005919860 0.002405992 0.001173896 13 6 -0.000100834 0.002460799 -0.003134400 14 1 -0.000077799 0.000241679 0.000021945 15 1 0.001906709 -0.002616901 0.001906758 16 1 -0.002042893 0.000710345 0.000113577 ------------------------------------------------------------------- Cartesian Forces: Max 0.013295143 RMS 0.003431134 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001266( 1) 3 H 1 -0.003563( 2) 2 -0.003203( 16) 4 C 1 0.000508( 3) 3 -0.001136( 17) 2 0.000690( 30) 0 5 C 4 -0.000487( 4) 1 -0.000926( 18) 3 0.000052( 31) 0 6 H 5 -0.002698( 5) 4 0.001035( 19) 1 -0.000834( 32) 0 7 H 5 0.002082( 6) 4 0.001552( 20) 1 0.001001( 33) 0 8 H 4 0.000306( 7) 1 0.000279( 21) 5 -0.000153( 34) 0 9 H 5 -0.007657( 8) 4 -0.075567( 22) 1 0.011371( 35) 0 10 C 5 0.007155( 9) 4 0.074802( 23) 1 -0.010792( 36) 0 11 C 10 -0.001569( 10) 5 -0.002033( 24) 4 0.001941( 37) 0 12 H 10 0.006492( 11) 5 0.000396( 25) 4 0.000346( 38) 0 13 C 11 -0.000983( 12) 10 -0.002125( 26) 5 -0.001571( 39) 0 14 H 11 -0.000165( 13) 10 -0.000031( 27) 5 0.000342( 40) 0 15 H 13 0.003705( 14) 11 -0.000032( 28) 10 0.001198( 41) 0 16 H 13 0.002061( 15) 11 -0.000444( 29) 10 -0.001205( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075567135 RMS 0.016753071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 90 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37018 B2 0.00576 0.36939 B3 0.01016 0.00574 0.46324 B4 0.00864 -0.01190 0.09644 0.79027 B5 0.00073 -0.00100 0.00003 -0.00216 0.39463 B6 0.00113 -0.00061 0.00700 0.01089 0.00317 B7 0.00116 -0.00069 0.00429 0.00210 -0.00005 B8 0.00286 -0.00193 0.00661 -0.00693 -0.00210 B9 0.01222 0.01278 -0.05915 -0.05042 -0.00668 B10 -0.00146 0.00038 -0.02998 -0.01029 0.00136 B11 0.00291 -0.00072 0.00064 -0.00319 -0.00230 B12 -0.00129 0.00688 0.03397 -0.02125 0.00022 B13 0.00106 -0.00050 -0.00449 0.00002 -0.00053 B14 0.01187 0.00290 -0.01587 -0.01708 -0.00231 B15 -0.00031 -0.00132 0.00622 -0.00470 0.00071 A1 0.00899 0.02420 -0.04479 -0.04293 0.00036 A2 -0.00566 0.01103 0.00557 0.00715 0.00264 A3 0.02662 -0.03003 0.12545 0.27111 -0.01950 A4 0.00044 -0.00195 -0.01694 0.00744 -0.00034 A5 0.00189 -0.00199 0.00652 0.00776 -0.02120 A6 -0.00087 0.00421 0.04225 -0.03873 -0.00533 A7 0.03269 0.00740 -0.03316 -0.08487 -0.00842 A8 0.03722 -0.00909 -0.04700 0.15614 -0.00652 A9 0.00415 0.02914 -0.35003 -0.28376 0.00551 A10 0.00053 0.00376 0.00954 0.00244 0.00048 A11 -0.00560 -0.01510 -0.14041 -0.00933 -0.00019 A12 -0.00063 -0.00241 -0.00468 -0.00395 -0.00027 A13 0.00138 -0.00105 0.04158 0.02664 0.00162 A14 -0.00318 -0.00159 -0.01597 0.00715 -0.00109 D1 -0.00542 0.00024 0.02370 -0.04098 -0.00059 D2 -0.01872 0.01092 -0.01046 -0.08100 -0.00307 D3 -0.00265 -0.00329 -0.00969 -0.00049 -0.00142 D4 -0.00291 -0.00041 -0.00393 0.00340 0.00204 D5 0.00109 -0.00166 -0.00404 0.01469 -0.00092 D6 -0.02302 -0.00309 0.00372 0.00109 0.00845 D7 0.05328 0.03126 0.02760 -0.06969 -0.02102 D8 -0.00939 0.03158 0.08405 -0.20198 -0.00136 D9 -0.00097 0.00088 0.00450 0.00430 0.00207 D10 -0.00226 0.03017 -0.12959 -0.26665 0.00682 D11 -0.00412 -0.00082 0.00482 0.00159 -0.00081 D12 0.00198 0.00118 0.06826 0.04694 0.00148 D13 0.00180 0.00423 0.00914 -0.03760 0.00067 B6 B7 B8 B9 B10 B6 0.39400 B7 0.00166 0.38819 B8 0.00048 -0.00123 0.17748 B9 -0.00189 0.00269 -0.12722 0.40345 B10 0.00629 0.00448 0.02019 -0.05996 0.81519 B11 -0.00085 0.00079 0.00257 -0.00902 0.01641 B12 -0.00142 0.00486 0.00873 -0.07890 0.09128 B13 0.00010 -0.00140 -0.00106 0.00130 0.01015 B14 -0.00440 0.00059 0.00036 0.00187 0.02406 B15 -0.00017 0.00059 0.00073 0.00741 -0.00255 A1 -0.00122 0.00292 0.00345 -0.01946 0.01898 A2 -0.00297 0.00620 0.00620 -0.00513 0.01555 A3 0.01246 -0.03019 -0.01145 -0.01284 -0.00323 A4 -0.02067 0.00295 -0.00124 -0.00862 -0.00402 A5 0.00267 -0.00306 -0.00156 -0.00520 -0.00725 A6 0.00059 0.00035 0.00180 -0.00105 -0.00843 A7 -0.00365 0.00951 1.35810 -0.88365 0.13773 A8 0.00588 -0.02071 -1.35762 1.81374 -0.43434 A9 0.00921 0.00710 0.05333 0.90938 0.13288 A10 -0.00485 -0.00027 -0.00535 0.03356 -0.00585 A11 0.00041 0.00332 0.00628 -0.00761 0.33824 A12 -0.00094 0.00062 -0.00517 0.00852 0.04266 A13 0.00166 0.00031 0.00338 -0.03165 -0.02797 A14 0.00070 -0.00074 -0.00537 -0.01427 0.01517 D1 0.00147 0.00072 0.00017 -0.03916 0.04575 D2 0.00256 0.00083 -0.00559 0.01249 0.00570 D3 0.00022 -0.00281 -0.00156 -0.01454 -0.00015 D4 0.00053 0.00111 -0.00394 0.01439 -0.00423 D5 -0.00286 0.00390 -0.00045 0.00199 -0.00333 D6 0.01891 0.00734 -0.16131 0.09762 0.12720 D7 -0.00751 -0.00722 0.15772 0.43300 -0.40742 D8 0.00035 0.00636 0.00584 0.13836 -0.21296 D9 0.00390 0.00067 0.00618 -0.00828 0.05622 D10 0.00593 0.00827 0.05546 0.48593 -0.02207 D11 -0.00087 -0.00042 0.00467 -0.01072 0.00055 D12 0.00260 0.00082 -0.00037 -0.03269 -0.04823 D13 0.00123 0.00095 0.00693 0.04374 -0.03661 B11 B12 B13 B14 B15 B11 0.39092 B12 0.00995 0.46003 B13 0.00017 0.01035 0.38674 B14 -0.00473 0.03122 0.00371 0.37425 B15 -0.00095 0.00542 -0.00004 0.00284 0.37080 A1 0.00195 0.04374 -0.00110 0.00826 -0.00156 A2 0.00816 -0.00160 0.00005 0.01331 0.00020 A3 -0.00919 -0.14809 0.00125 -0.02470 -0.00919 A4 0.00166 0.01460 -0.00330 0.00032 -0.00103 A5 0.00001 0.00723 -0.00255 0.00006 0.00233 A6 -0.00023 -0.00480 -0.00095 -0.00142 0.00212 A7 0.01301 0.11247 0.03342 0.00779 -0.00909 A8 -0.04050 -0.49343 -0.03063 -0.02188 0.03386 A9 0.01151 -0.14168 -0.00999 0.07147 0.01608 A10 -0.00660 0.01536 -0.00204 -0.00104 0.00205 A11 -0.00467 0.05217 -0.02343 0.02376 -0.02981 A12 0.00182 -0.03867 0.00214 -0.00379 -0.00390 A13 0.00166 0.04637 -0.00030 0.00456 -0.01000 A14 0.00329 0.04455 0.00354 -0.01204 -0.00073 D1 0.00004 0.05879 0.00079 -0.00208 0.00232 D2 -0.00511 0.06526 0.00023 -0.01123 0.00304 D3 -0.00200 -0.00010 0.00143 -0.00522 -0.00139 D4 0.00036 0.01316 -0.00263 -0.00536 0.00011 D5 -0.00115 -0.00723 -0.00136 -0.00444 -0.00076 D6 -0.06942 0.03963 0.00333 0.03991 0.00128 D7 0.05892 -0.18095 -0.00136 -0.04708 0.02260 D8 -0.02633 0.10148 -0.00540 -0.02227 0.03133 D9 0.00102 -0.01363 0.00493 0.01071 -0.00029 D10 0.01191 -0.00349 0.00435 0.03945 0.03533 D11 0.00022 0.00368 -0.00512 -0.00645 0.00225 D12 0.00314 -0.01219 0.00386 0.00320 0.01559 D13 -0.00163 -0.00262 -0.00237 -0.00981 -0.00396 A1 A2 A3 A4 A5 A1 0.27647 A2 0.08440 0.30818 A3 -0.13937 0.08780 1.33936 A4 0.00192 0.00829 -0.05178 0.26214 A5 0.00010 0.00537 -0.00624 0.08831 0.25521 A6 0.00060 0.02873 0.14515 -0.02253 0.00515 A7 0.04922 0.07450 -0.06824 0.00470 -0.00178 A8 -0.30721 -0.03842 0.90884 -0.05260 -0.04447 A9 -0.05156 -0.04047 0.01962 -0.00530 -0.00671 A10 -0.00682 -0.00087 0.03212 0.00189 0.01046 A11 0.00682 0.06177 0.40619 0.00218 -0.00279 A12 0.00381 0.00248 0.00389 0.00079 0.00204 A13 -0.00787 -0.01082 -0.00444 -0.00301 -0.00209 A14 -0.00222 0.00561 0.08555 -0.00189 -0.00538 D1 -0.00465 -0.07798 -0.15752 -0.00276 0.00635 D2 0.08136 -0.05788 -0.33359 -0.00199 -0.00038 D3 -0.00690 -0.00722 -0.00567 0.00783 -0.01841 D4 0.00137 0.00027 -0.01527 0.03151 -0.00204 D5 -0.00263 -0.00417 0.00517 -0.00605 0.00368 D6 -0.02147 0.00516 0.03298 -0.00042 -0.00882 D7 -0.04730 -0.08193 -0.15808 -0.05733 -0.01035 D8 0.06377 -0.14747 -0.87715 0.00532 0.01625 D9 -0.00017 0.01384 -0.00481 -0.00078 -0.00259 D10 -0.00031 -0.09728 -0.54178 -0.00354 0.01045 D11 -0.00114 -0.00047 -0.00854 0.00198 0.00359 D12 -0.00768 -0.00137 0.02747 0.00088 0.00357 D13 0.00324 -0.01170 -0.14401 -0.00191 -0.00097 A6 A7 A8 A9 A10 A6 0.29912 A7 0.01378 14.62900 A8 0.02138 -14.70892 19.79348 A9 -0.01720 0.00276 3.53253 5.06865 A10 0.00138 -0.10215 0.11339 0.08892 0.19395 A11 -0.01738 0.06853 -0.00362 0.87307 0.03453 A12 0.00073 -0.04157 0.03822 0.04434 -0.00673 A13 0.00169 0.04941 -0.10312 -0.28736 -0.00409 A14 -0.00229 -0.02651 -0.02272 0.00360 0.00084 D1 -0.00786 -0.03911 -0.33045 -0.08113 0.00348 D2 -0.00605 -0.07412 -0.28642 0.04931 0.00149 D3 -0.00222 -0.06209 0.10669 0.01340 -0.01989 D4 -0.00900 -0.02997 -0.00544 -0.00262 0.00189 D5 -0.02465 0.00230 0.04390 -0.01082 0.00148 D6 -0.00621 -1.52984 1.64856 -0.10767 0.11773 D7 0.01789 1.49054 0.66709 1.93781 -0.10425 D8 0.00914 0.15945 -0.08156 0.04284 0.01117 D9 0.00072 -0.03024 0.07592 0.03384 0.00310 D10 -0.00587 0.16265 1.69847 2.40034 0.00092 D11 0.00074 -0.08110 0.06941 -0.04353 -0.02868 D12 0.00149 -0.01804 -0.04477 -0.33424 -0.00268 D13 0.00283 0.10061 0.03633 0.02520 0.00308 A11 A12 A13 A14 D1 A11 1.38023 A12 0.17038 0.29926 A13 -0.10311 -0.00001 0.29036 A14 0.09784 -0.01737 0.07113 0.28723 D1 0.01843 0.00029 0.00137 -0.00481 0.24288 D2 -0.10486 -0.00046 -0.00064 -0.01105 0.13407 D3 -0.02027 -0.00231 0.00237 0.00322 0.00544 D4 -0.00292 0.00003 0.00011 -0.00172 0.00328 D5 0.00286 0.00062 0.00049 0.00377 0.00465 D6 0.09917 -0.01410 0.03316 0.00156 -0.01466 D7 -0.57611 0.00213 -0.02657 -0.11143 -0.09878 D8 -0.88087 -0.04710 0.08495 -0.15775 0.07605 D9 0.00467 0.01720 -0.00131 -0.00394 -0.00520 D10 -0.14394 -0.01252 -0.08150 -0.11819 -0.00931 D11 -0.00067 0.02471 0.00361 -0.00332 0.00418 D12 -0.16363 0.00039 0.01084 -0.07155 -0.00562 D13 -0.16664 0.00389 0.06017 0.00071 -0.00354 D2 D3 D4 D5 D6 D2 0.28046 D3 0.00388 0.11163 D4 -0.00753 -0.00929 0.12236 D5 0.02191 -0.02211 -0.01636 0.10136 D6 -0.00941 0.00919 -0.00223 0.01337 3.61088 D7 0.11307 -0.06523 -0.06461 -0.00967 -3.60908 D8 0.33613 0.00838 0.01695 -0.02892 0.59094 D9 -0.00647 0.00844 -0.01189 -0.00085 0.37475 D10 0.16391 0.01942 -0.00073 -0.02385 0.09052 D11 0.00412 -0.00205 0.00130 -0.00233 0.04096 D12 -0.00948 -0.00210 0.00250 -0.00077 -0.01501 D13 0.02390 0.00196 -0.00068 -0.00213 0.01244 D7 D8 D9 D10 D11 D7 5.54132 D8 0.37330 1.81880 D9 -0.36173 -0.13407 0.28004 D10 1.35298 1.00626 0.04439 2.02356 D11 -0.02878 0.02798 0.00652 -0.05461 0.10072 D12 0.01591 0.07458 -0.00843 -0.07906 -0.00620 D13 0.16965 0.28270 0.00559 0.24399 -0.01388 D12 D13 D12 0.21981 D13 -0.08161 0.22814 ANGLE THETA= 62.17742 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 62 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05407 -0.00108 0.00000 -0.00265 -0.00265 2.05142 B2 2.05800 -0.00299 0.00000 -0.00893 -0.00893 2.04906 B3 2.84918 -0.00023 0.00000 0.00025 0.00025 2.84943 B4 2.48699 -0.00100 0.00000 -0.00083 -0.00083 2.48617 B5 2.03571 -0.00231 0.00000 -0.00642 -0.00642 2.02930 B6 2.02350 0.00192 0.00000 0.00523 0.00523 2.02873 B7 2.03392 0.00029 0.00000 0.00075 0.00075 2.03466 B8 7.77143 -0.00459 0.00000 -0.01585 -0.01585 7.75558 B9 6.67222 0.00661 0.00000 0.00054 0.00054 6.67276 B10 2.48705 0.00042 0.00000 -0.00062 -0.00062 2.48642 B11 2.01263 0.00608 0.00000 0.01712 0.01712 2.02975 B12 2.85252 0.00051 0.00000 -0.00191 -0.00191 2.85060 B13 2.03483 -0.00011 0.00000 -0.00011 -0.00011 2.03471 B14 2.04108 0.00319 0.00000 0.01062 0.01062 2.05170 B15 2.04362 0.00172 0.00000 0.00507 0.00507 2.04869 A1 1.89316 -0.00068 0.00000 -0.01084 -0.01084 1.88232 A2 1.92696 0.00000 0.00000 0.00096 0.00096 1.92791 A3 2.17585 -0.00139 0.00000 0.00006 0.00006 2.17591 A4 2.12336 0.00054 0.00000 0.00204 0.00204 2.12540 A5 2.12248 -0.00002 0.00000 0.00430 0.00430 2.12678 A6 2.01589 -0.00006 0.00000 0.00106 0.00106 2.01695 A7 1.56723 -0.00864 0.00000 -0.00274 -0.00274 1.56449 A8 1.32714 0.00260 0.00000 0.00068 0.00068 1.32782 A9 1.32863 -0.00135 0.00000 -0.00047 -0.00047 1.32817 A10 1.39568 0.00078 0.00000 -0.00267 -0.00267 1.39301 A11 2.17383 -0.00005 0.00000 0.00184 0.00184 2.17566 A12 2.09117 -0.00035 0.00000 -0.00189 -0.00189 2.08928 A13 1.91548 -0.00003 0.00000 0.00024 0.00024 1.91572 A14 1.92744 0.00004 0.00000 -0.00047 -0.00047 1.92697 D1 2.09217 -0.00026 0.00000 -0.00002 -0.00002 2.09215 D2 0.38555 -0.00069 0.00000 0.00543 0.00543 0.39099 D3 -0.02747 -0.00031 0.00000 -0.00613 -0.00613 -0.03360 D4 3.09553 0.00016 0.00000 0.00418 0.00418 3.09971 D5 3.09669 -0.00024 0.00000 -0.00180 -0.00180 3.09489 D6 1.12647 0.00072 0.00000 0.00020 0.00020 1.12666 D7 1.16386 -0.00129 0.00000 -0.00065 -0.00065 1.16321 D8 -0.91133 0.00154 0.00000 0.00153 0.00153 -0.90980 D9 1.29896 -0.00053 0.00000 0.00106 0.00106 1.30002 D10 1.16400 -0.00088 0.00000 -0.00072 -0.00072 1.16329 D11 -1.93234 0.00001 0.00000 -0.00008 -0.00008 -1.93242 D12 -3.82293 -0.00026 0.00000 0.00361 0.00361 -3.81932 D13 0.39518 -0.00061 0.00000 -0.00090 -0.00090 0.39427 Item Value Threshold Pt 90 Converged? Maximum Force 0.008640 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.017120 0.001800 NO RMS Displacement 0.005151 0.001200 NO Predicted change in energy=-3.301824D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085563( 1) 3 3 H 1 1.084317( 2) 2 107.849( 16) 4 4 C 1 1.507855( 3) 3 110.461( 17) 2 119.871( 30) 0 5 5 C 4 1.315622( 4) 1 124.670( 18) 3 22.402( 31) 0 6 6 H 5 1.073857( 5) 4 121.776( 19) 1 -1.925( 32) 0 7 7 H 5 1.073558( 6) 4 121.855( 20) 1 177.600( 33) 0 8 8 H 4 1.076697( 7) 1 115.563( 21) 5 177.324( 34) 0 9 9 H 5 4.104078( 8) 4 89.639( 22) 1 64.553( 35) 0 10 10 C 5 3.531073( 9) 4 76.078( 23) 1 66.647( 36) 0 11 11 C 10 1.315758( 10) 5 76.098( 24) 4 -52.128( 37) 0 12 12 H 10 1.074099( 11) 5 79.814( 25) 4 74.486( 38) 0 13 13 C 11 1.508475( 12) 10 124.656( 26) 5 66.651( 39) 0 14 14 H 11 1.076724( 13) 10 119.707( 27) 5 -110.720( 40) 0 15 15 H 13 1.085713( 14) 11 109.763( 28) 10 -218.831( 41) 0 16 16 H 13 1.084121( 15) 11 110.407( 29) 10 22.590( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085563 3 1 0 1.032127 0.000000 -0.332351 4 6 0 -0.717399 1.225038 -0.508180 5 6 0 -0.344314 1.930932 -1.553830 6 1 0 0.540149 1.689326 -2.112864 7 1 0 -0.910964 2.774823 -1.899203 8 1 0 -1.617903 1.488614 0.019926 9 1 0 -1.080443 -1.305004 -3.968429 10 6 0 -1.311457 -1.175177 -2.926855 11 6 0 -0.457794 -1.500225 -1.979849 12 1 0 -2.275533 -0.758552 -2.701760 13 6 0 -0.697236 -1.301143 -0.503864 14 1 0 0.505250 -1.902417 -2.244654 15 1 0 -0.302612 -2.147780 0.049535 16 1 0 -1.759884 -1.239355 -0.298246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085563 0.000000 3 H 1.084317 1.753786 0.000000 4 C 1.507855 2.134337 2.143006 0.000000 5 C 2.502287 3.288380 2.667415 1.315622 0.000000 6 H 2.758582 3.657255 2.503216 2.090933 1.073857 7 H 3.483744 4.175922 3.732328 2.091470 1.073558 8 H 2.198631 2.443187 3.059858 1.076697 2.072289 9 H 4.314953 5.330406 4.403073 4.301888 4.104078 10 C 3.415764 4.381833 3.688480 3.458891 3.531073 11 C 2.525876 3.443399 2.680446 3.108096 3.459365 12 H 3.612888 4.482997 4.138854 3.342784 3.504379 13 C 1.559805 2.169191 2.170965 2.526266 3.416620 14 H 2.985455 3.868438 2.748399 3.780369 3.986674 15 H 2.169559 2.403723 2.557405 3.443689 4.382740 16 H 2.173050 2.558930 3.054913 2.684042 3.692025 6 7 8 9 10 6 H 0.000000 7 H 1.824743 0.000000 8 H 3.040767 2.416020 0.000000 9 H 3.877557 4.577708 4.898994 0.000000 10 C 3.506623 4.101094 3.984120 1.074755 0.000000 11 C 3.344670 4.299756 3.778639 2.092906 1.315758 12 H 3.777164 3.871806 3.590237 1.825186 1.074099 13 C 3.614264 4.313485 2.984079 3.485696 2.502803 14 H 3.594330 4.899141 4.597303 2.417173 2.072366 15 H 4.484372 5.329136 3.867070 4.178436 3.289776 16 H 4.142482 4.404243 2.750128 3.733121 2.667357 11 12 13 14 15 11 C 0.000000 12 H 2.091748 0.000000 13 C 1.508475 2.759742 0.000000 14 H 1.076724 3.041403 2.199512 0.000000 15 H 2.135839 3.659508 1.085713 2.444616 0.000000 16 H 2.142727 2.504784 1.084121 3.059247 1.752094 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8489 H2-C1-C4=109.6955 H3-C1-C4=110.4613 C1-C4-C5=124.6704 C4-C5-H6=121.7765 C4-C5-H7=121.8553 H6-C5-H7=116.3666 C1-C4-H8=115.5627 C5-C4-H8=119.7136 C4-C5-H9= 89.6388 H6-C5-H9= 70.3698 H7-C5-H9=109.6238 C4-C5-C10= 76.0782 H6-C5-C10= 79.936 H7-C5-C10=114.9485 H9-C5-C10= 13.718 C5-C10-C11= 76.0983 C5-C10-H12= 79.8136 C11-C10-H12=121.8253 C10-C11-C13=124.6563 C10-C11-H14=119.7072 C13-C11-H14=115.5888 C11-C13-H15=109.7626 C11-C13-H16=110.407 H15-C13-H16=107.7005 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738330 1.142272 0.250579 2 1 0 1.201571 2.085284 -0.022517 3 1 0 0.745064 1.069679 1.332442 4 6 0 1.511994 0.000646 -0.359143 5 6 0 1.749743 -1.146475 0.239565 6 1 0 1.422772 -1.338437 1.244259 7 1 0 2.274272 -1.943998 -0.251713 8 1 0 1.843074 0.152520 -1.372354 9 1 0 -2.275804 -1.945418 0.250498 10 6 0 -1.748668 -1.147273 -0.239597 11 6 0 -1.511901 0.000051 0.359409 12 1 0 -1.419391 -1.340640 -1.243526 13 6 0 -0.738768 1.142706 -0.250592 14 1 0 -1.845385 0.152227 1.371815 15 1 0 -1.201738 2.086150 0.022071 16 1 0 -0.748808 1.071077 -1.332297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9616239 2.7558511 2.0051214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4047100909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690000090 A.U. after 10 cycles Convg = 0.3775D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032400 -0.000030089 -0.000220104 2 1 0.000283125 -0.000086726 -0.000189142 3 1 -0.000074481 0.000151365 0.000152789 4 6 0.000180678 0.000124391 0.000057264 5 6 0.000297606 0.001292401 0.000829475 6 1 0.000010083 0.000192862 0.000105348 7 1 0.000121208 0.000196409 0.000135944 8 1 -0.000044712 -0.000058112 -0.000006851 9 1 -0.000129308 -0.000077011 0.000838343 10 6 -0.000151368 -0.001498771 -0.001230546 11 6 -0.000413020 -0.000461734 0.000090930 12 1 0.000154997 -0.000339340 -0.000007699 13 6 -0.000113144 0.000078501 -0.000451997 14 1 0.000032834 0.000083688 0.000057353 15 1 -0.000087417 0.000237690 -0.000148779 16 1 -0.000034680 0.000194474 -0.000012328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498771 RMS 0.000414574 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000189( 1) 3 H 1 -0.000118( 2) 2 -0.000581( 16) 4 C 1 -0.000031( 3) 3 -0.000480( 17) 2 0.000169( 30) 0 5 C 4 -0.000306( 4) 1 -0.001472( 18) 3 -0.000038( 31) 0 6 H 5 -0.000090( 5) 4 0.000167( 19) 1 -0.000316( 32) 0 7 H 5 0.000047( 6) 4 0.000017( 20) 1 0.000454( 33) 0 8 H 4 0.000020( 7) 1 -0.000073( 21) 5 -0.000113( 34) 0 9 H 5 -0.000409( 8) 4 -0.005793( 22) 1 -0.000068( 35) 0 10 C 5 0.002330( 9) 4 0.004685( 23) 1 -0.000054( 36) 0 11 C 10 -0.000767( 10) 5 -0.001040( 24) 4 0.001904( 37) 0 12 H 10 -0.000272( 11) 5 0.000435( 25) 4 -0.000276( 38) 0 13 C 11 -0.000495( 12) 10 -0.001553( 26) 5 -0.001249( 39) 0 14 H 11 -0.000016( 13) 10 0.000117( 27) 5 0.000156( 40) 0 15 H 13 -0.000293( 14) 11 -0.000003( 28) 10 0.000041( 41) 0 16 H 13 0.000043( 15) 11 0.000009( 29) 10 -0.000371( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005792608 RMS 0.001331763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 90 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36976 B2 0.00508 0.36911 B3 0.01041 0.00622 0.46309 B4 0.00900 -0.01076 0.09625 0.79032 B5 0.00031 -0.00092 0.00034 -0.00130 0.39490 B6 0.00142 -0.00081 0.00679 0.01022 0.00286 B7 0.00122 -0.00066 0.00425 0.00201 -0.00005 B8 0.00087 -0.00410 0.00790 -0.00452 -0.00312 B9 0.01361 0.01440 -0.06004 -0.05203 -0.00588 B10 -0.00195 -0.00063 -0.02970 -0.01002 0.00068 B11 0.00336 -0.00281 0.00018 -0.00540 -0.00440 B12 -0.00206 0.00491 0.03438 -0.02107 -0.00121 B13 0.00100 -0.00060 -0.00445 0.00007 -0.00059 B14 0.01189 0.00096 -0.01602 -0.01838 -0.00407 B15 -0.00002 -0.00148 0.00600 -0.00537 0.00042 A1 0.00806 0.02282 -0.04422 -0.04205 -0.00046 A2 -0.00627 0.00958 0.00591 0.00738 0.00161 A3 0.02716 -0.02875 0.12516 0.27091 -0.01859 A4 0.00061 -0.00190 -0.01705 0.00715 -0.00037 A5 0.00215 -0.00201 0.00634 0.00725 -0.02134 A6 -0.00093 0.00386 0.04226 -0.03884 -0.00561 A7 0.01444 -0.01066 -0.02129 -0.06165 -0.01611 A8 0.05513 0.00781 -0.05871 0.13282 0.00030 A9 0.00308 0.02654 -0.34944 -0.28340 0.00366 A10 0.00084 0.00467 0.00938 0.00245 0.00116 A11 -0.00570 -0.01512 -0.14034 -0.00914 -0.00017 A12 -0.00047 -0.00189 -0.00475 -0.00391 0.00013 A13 0.00125 -0.00142 0.04165 0.02665 0.00135 A14 -0.00308 -0.00108 -0.01600 0.00729 -0.00067 D1 -0.00505 0.00105 0.02349 -0.04116 -0.00003 D2 -0.01825 0.01224 -0.01070 -0.08104 -0.00210 D3 -0.00252 -0.00265 -0.00974 -0.00033 -0.00090 D4 -0.00250 0.00049 -0.00416 0.00321 0.00266 D5 0.00108 -0.00166 -0.00404 0.01471 -0.00092 D6 -0.02126 -0.00370 0.00241 -0.00268 0.00706 D7 0.05153 0.03153 0.02888 -0.06614 -0.01994 D8 -0.00894 0.03286 0.08382 -0.20201 -0.00042 D9 -0.00145 -0.00081 0.00473 0.00411 0.00077 D10 -0.00357 0.02652 -0.12889 -0.26651 0.00414 D11 -0.00374 0.00017 0.00462 0.00152 -0.00009 D12 0.00222 0.00131 0.06810 0.04655 0.00147 D13 0.00123 0.00299 0.00946 -0.03731 -0.00018 B6 B7 B8 B9 B10 B6 0.39432 B7 0.00167 0.38819 B8 0.00098 -0.00103 0.16942 B9 -0.00232 0.00254 -0.12147 0.39937 B10 0.00678 0.00457 0.01762 -0.05820 0.81468 B11 0.00105 0.00095 0.00108 -0.00835 0.01764 B12 -0.00035 0.00502 0.00418 -0.07583 0.09059 B13 0.00014 -0.00139 -0.00135 0.00150 0.01009 B14 -0.00287 0.00075 -0.00206 0.00330 0.02459 B15 0.00013 0.00060 0.00130 0.00693 -0.00205 A1 -0.00070 0.00304 -0.00078 -0.01650 0.01788 A2 -0.00221 0.00633 0.00271 -0.00276 0.01496 A3 0.01178 -0.03030 -0.00840 -0.01491 -0.00272 A4 -0.02060 0.00294 -0.00074 -0.00900 -0.00377 A5 0.00284 -0.00306 -0.00089 -0.00572 -0.00684 A6 0.00082 0.00038 0.00121 -0.00067 -0.00843 A7 -0.00056 0.01119 1.28678 -0.83256 0.11382 A8 0.00348 -0.02230 -1.28865 1.76421 -0.41066 A9 0.01060 0.00732 0.04719 0.91355 0.13188 A10 -0.00537 -0.00035 -0.00337 0.03224 -0.00561 A11 0.00037 0.00333 0.00597 -0.00737 0.33808 A12 -0.00125 0.00058 -0.00409 0.00780 0.04277 A13 0.00187 0.00034 0.00256 -0.03110 -0.02808 A14 0.00036 -0.00078 -0.00445 -0.01486 0.01519 D1 0.00106 0.00065 0.00219 -0.04054 0.04612 D2 0.00182 0.00072 -0.00267 0.01052 0.00610 D3 -0.00020 -0.00286 -0.00039 -0.01530 -0.00011 D4 0.00007 0.00104 -0.00172 0.01288 -0.00383 D5 -0.00287 0.00390 -0.00048 0.00201 -0.00334 D6 0.02045 0.00736 -0.15744 0.09449 0.13011 D7 -0.00878 -0.00721 0.15342 0.43639 -0.41023 D8 -0.00038 0.00625 0.00865 0.13647 -0.21259 D9 0.00493 0.00081 0.00276 -0.00602 0.05591 D10 0.00798 0.00857 0.04733 0.49140 -0.02319 D11 -0.00142 -0.00051 0.00693 -0.01224 0.00088 D12 0.00265 0.00080 0.00043 -0.03328 -0.04788 D13 0.00185 0.00105 0.00383 0.04586 -0.03718 B11 B12 B13 B14 B15 B11 0.39981 B12 0.01319 0.45927 B13 0.00024 0.01024 0.38673 B14 0.00181 0.03296 0.00372 0.37885 B15 0.00087 0.00650 0.00000 0.00432 0.37108 A1 0.00251 0.04195 -0.00124 0.00801 -0.00102 A2 0.01032 -0.00232 -0.00003 0.01440 0.00097 A3 -0.01112 -0.14747 0.00132 -0.02568 -0.00987 A4 0.00222 0.01509 -0.00327 0.00083 -0.00098 A5 0.00119 0.00807 -0.00252 0.00107 0.00248 A6 0.00065 -0.00469 -0.00096 -0.00084 0.00235 A7 -0.00653 0.06937 0.03077 -0.01850 -0.00526 A8 -0.01861 -0.45042 -0.02803 0.00583 0.03072 A9 0.01550 -0.14287 -0.01014 0.07354 0.01747 A10 -0.00829 0.01556 -0.00200 -0.00201 0.00153 A11 -0.00505 0.05185 -0.02344 0.02342 -0.02985 A12 0.00075 -0.03862 0.00216 -0.00443 -0.00421 A13 0.00231 0.04626 -0.00032 0.00492 -0.00980 A14 0.00200 0.04442 0.00356 -0.01287 -0.00107 D1 -0.00105 0.05928 0.00084 -0.00258 0.00191 D2 -0.00744 0.06563 0.00030 -0.01254 0.00230 D3 -0.00356 -0.00023 0.00145 -0.00622 -0.00180 D4 -0.00087 0.01369 -0.00258 -0.00594 -0.00035 D5 -0.00118 -0.00725 -0.00136 -0.00446 -0.00077 D6 -0.05970 0.04582 0.00360 0.04794 0.00269 D7 0.05036 -0.18683 -0.00162 -0.05430 0.02145 D8 -0.02863 0.10181 -0.00533 -0.02357 0.03061 D9 0.00458 -0.01370 0.00486 0.01287 0.00073 D10 0.01831 -0.00457 0.00416 0.04304 0.03737 D11 -0.00145 0.00402 -0.00507 -0.00736 0.00171 D12 0.00379 -0.01151 0.00389 0.00382 0.01562 D13 0.00001 -0.00339 -0.00245 -0.00905 -0.00333 A1 A2 A3 A4 A5 A1 0.27444 A2 0.08297 0.30753 A3 -0.13813 0.08836 1.33888 A4 0.00225 0.00865 -0.05210 0.26213 A5 0.00060 0.00598 -0.00678 0.08832 0.25528 A6 0.00044 0.02878 0.14510 -0.02244 0.00531 A7 0.01081 0.04169 -0.03945 0.00887 0.00338 A8 -0.26963 -0.00577 0.88019 -0.05648 -0.04911 A9 -0.05404 -0.04156 0.02056 -0.00465 -0.00561 A10 -0.00608 -0.00064 0.03193 0.00166 0.01006 A11 0.00661 0.06154 0.40640 0.00219 -0.00280 A12 0.00419 0.00256 0.00383 0.00066 0.00180 A13 -0.00818 -0.01093 -0.00435 -0.00292 -0.00193 A14 -0.00195 0.00557 0.08560 -0.00202 -0.00562 D1 -0.00380 -0.07756 -0.15789 -0.00296 0.00602 D2 0.08248 -0.05750 -0.33392 -0.00232 -0.00096 D3 -0.00655 -0.00726 -0.00563 0.00766 -0.01872 D4 0.00229 0.00073 -0.01567 0.03129 -0.00241 D5 -0.00265 -0.00419 0.00519 -0.00605 0.00368 D6 -0.01812 0.00959 0.02906 -0.00021 -0.00810 D7 -0.05070 -0.08617 -0.15434 -0.05746 -0.01090 D8 0.06483 -0.14712 -0.87745 0.00500 0.01569 D9 -0.00136 0.01364 -0.00465 -0.00035 -0.00183 D10 -0.00342 -0.09838 -0.54085 -0.00263 0.01204 D11 -0.00026 -0.00013 -0.00883 0.00173 0.00316 D12 -0.00719 -0.00087 0.02704 0.00085 0.00356 D13 0.00194 -0.01237 -0.14343 -0.00160 -0.00046 A6 A7 A8 A9 A10 A6 0.29919 A7 0.00791 14.00212 A8 0.02738 -14.10483 19.21233 A9 -0.01710 -0.05523 3.59028 5.06683 A10 0.00130 -0.08319 0.09439 0.08928 0.19392 A11 -0.01743 0.06596 -0.00123 0.87265 0.03468 A12 0.00067 -0.03114 0.02773 0.04446 -0.00671 A13 0.00171 0.04161 -0.09532 -0.28754 -0.00407 A14 -0.00238 -0.01734 -0.03206 0.00349 0.00094 D1 -0.00787 -0.02027 -0.34914 -0.08041 0.00331 D2 -0.00615 -0.04624 -0.31432 0.04994 0.00142 D3 -0.00233 -0.05049 0.09490 0.01330 -0.01978 D4 -0.00902 -0.00921 -0.02605 -0.00185 0.00172 D5 -0.02466 0.00208 0.04411 -0.01085 0.00149 D6 -0.00495 -1.50185 1.62443 -0.09967 0.11476 D7 0.01673 1.45787 0.69614 1.93018 -0.10145 D8 0.00904 0.18631 -0.10846 0.04341 0.01111 D9 0.00093 -0.06346 0.10941 0.03357 0.00300 D10 -0.00560 0.08518 1.77596 2.39857 0.00114 D11 0.00068 -0.05967 0.04800 -0.04298 -0.02877 D12 0.00160 -0.01138 -0.05105 -0.33336 -0.00299 D13 0.00285 0.07164 0.06507 0.02408 0.00335 A11 A12 A13 A14 D1 A11 1.38023 A12 0.17047 0.29929 A13 -0.10317 -0.00002 0.29034 A14 0.09793 -0.01730 0.07110 0.28736 D1 0.01856 0.00022 0.00144 -0.00481 0.24261 D2 -0.10465 -0.00045 -0.00059 -0.01093 0.13380 D3 -0.02016 -0.00222 0.00233 0.00337 0.00543 D4 -0.00277 -0.00004 0.00019 -0.00172 0.00299 D5 0.00286 0.00062 0.00048 0.00378 0.00466 D6 0.09900 -0.01586 0.03434 -0.00031 -0.01706 D7 -0.57600 0.00378 -0.02769 -0.10970 -0.09647 D8 -0.88066 -0.04709 0.08499 -0.15762 0.07580 D9 0.00438 0.01708 -0.00129 -0.00421 -0.00501 D10 -0.14454 -0.01252 -0.08163 -0.11851 -0.00854 D11 -0.00051 0.02469 0.00366 -0.00324 0.00395 D12 -0.16362 0.00022 0.01097 -0.07172 -0.00590 D13 -0.16684 0.00400 0.06005 0.00071 -0.00312 D2 D3 D4 D5 D6 D2 0.28030 D3 0.00401 0.11181 D4 -0.00782 -0.00930 0.12205 D5 0.02193 -0.02211 -0.01635 0.10136 D6 -0.01363 0.00688 -0.00491 0.01337 3.61787 D7 0.11707 -0.06310 -0.06204 -0.00967 -3.61465 D8 0.33599 0.00852 0.01668 -0.02890 0.58682 D9 -0.00654 0.00812 -0.01169 -0.00087 0.38050 D10 0.16438 0.01907 0.00010 -0.02390 0.10219 D11 0.00396 -0.00197 0.00105 -0.00232 0.03782 D12 -0.00993 -0.00232 0.00219 -0.00077 -0.01490 D13 0.02433 0.00198 -0.00022 -0.00214 0.01610 D7 D8 D9 D10 D11 D7 5.54561 D8 0.37719 1.81868 D9 -0.36711 -0.13416 0.28050 D10 1.34194 1.00666 0.04455 2.02218 D11 -0.02581 0.02784 0.00653 -0.05413 0.10056 D12 0.01591 0.07415 -0.00786 -0.07782 -0.00653 D13 0.16612 0.28310 0.00529 0.24277 -0.01352 D12 D13 D12 0.21976 D13 -0.08118 0.22748 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 104.35383 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 62 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05142 -0.00014 -0.00006 -0.00018 -0.00024 2.05118 B2 2.04906 -0.00004 -0.00020 0.00008 -0.00012 2.04894 B3 2.84943 0.00001 0.00001 0.00003 0.00004 2.84947 B4 2.48617 0.00004 -0.00002 0.00013 0.00011 2.48628 B5 2.02930 0.00002 -0.00015 0.00016 0.00001 2.02931 B6 2.02873 -0.00005 0.00012 -0.00020 -0.00008 2.02865 B7 2.03466 0.00002 0.00002 0.00005 0.00007 2.03473 B8 7.75558 -0.00045 -0.00056 -0.00144 -0.00200 7.75359 B9 6.67276 0.00000 -0.00017 0.00002 -0.00015 6.67262 B10 2.48642 0.00006 -0.00001 0.00008 0.00007 2.48649 B11 2.02975 -0.00037 0.00038 -0.00118 -0.00079 2.02896 B12 2.85060 -0.00011 -0.00006 -0.00067 -0.00073 2.84988 B13 2.03471 0.00000 0.00000 0.00003 0.00003 2.03474 B14 2.05170 -0.00036 0.00024 -0.00088 -0.00064 2.05106 B15 2.04869 -0.00002 0.00011 -0.00015 -0.00004 2.04865 A1 1.88232 -0.00017 -0.00026 -0.00070 -0.00096 1.88136 A2 1.92791 -0.00011 0.00002 -0.00031 -0.00029 1.92762 A3 2.17591 0.00006 0.00000 0.00021 0.00022 2.17612 A4 2.12540 -0.00002 0.00005 -0.00015 -0.00011 2.12529 A5 2.12678 0.00001 0.00010 0.00001 0.00011 2.12689 A6 2.01695 -0.00004 0.00003 -0.00021 -0.00019 2.01676 A7 1.56449 -0.00042 -0.00002 -0.00004 -0.00007 1.56443 A8 1.32782 0.00016 0.00005 -0.00004 0.00000 1.32782 A9 1.32817 -0.00002 0.00002 0.00004 0.00006 1.32822 A10 1.39301 0.00006 -0.00007 0.00078 0.00071 1.39372 A11 2.17566 0.00011 0.00004 0.00020 0.00024 2.17590 A12 2.08928 0.00001 -0.00004 0.00004 -0.00001 2.08928 A13 1.91572 -0.00002 0.00001 -0.00010 -0.00009 1.91563 A14 1.92697 0.00005 -0.00001 0.00036 0.00035 1.92731 D1 2.09215 0.00002 0.00000 -0.00016 -0.00016 2.09199 D2 0.39099 0.00016 0.00018 0.00097 0.00115 0.39213 D3 -0.03360 0.00009 -0.00015 0.00101 0.00086 -0.03275 D4 3.09971 0.00008 0.00011 0.00090 0.00101 3.10071 D5 3.09489 0.00000 -0.00005 0.00004 -0.00001 3.09488 D6 1.12666 -0.00003 -0.00001 -0.00014 -0.00015 1.12651 D7 1.16321 -0.00003 -0.00003 0.00001 -0.00002 1.16319 D8 -0.90980 0.00011 0.00004 0.00031 0.00035 -0.90945 D9 1.30002 -0.00018 0.00002 -0.00060 -0.00058 1.29944 D10 1.16329 -0.00009 -0.00002 -0.00019 -0.00021 1.16307 D11 -1.93242 0.00013 0.00001 0.00132 0.00134 -1.93108 D12 -3.81932 0.00003 0.00012 -0.00004 0.00008 -3.81923 D13 0.39427 -0.00008 0.00001 -0.00055 -0.00054 0.39373 Item Value Threshold Pt 90 Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.001997 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in energy=-1.579099D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085438( 1) 3 3 H 1 1.084252( 2) 2 107.794( 16) 4 4 C 1 1.507875( 3) 3 110.445( 17) 2 119.862( 30) 0 5 5 C 4 1.315682( 4) 1 124.683( 18) 3 22.468( 31) 0 6 6 H 5 1.073862( 5) 4 121.770( 19) 1 -1.876( 32) 0 7 7 H 5 1.073516( 6) 4 121.862( 20) 1 177.658( 33) 0 8 8 H 4 1.076733( 7) 1 115.552( 21) 5 177.324( 34) 0 9 9 H 5 4.103021( 8) 4 89.635( 22) 1 64.544( 35) 0 10 10 C 5 3.530997( 9) 4 76.078( 23) 1 66.646( 36) 0 11 11 C 10 1.315795( 10) 5 76.101( 24) 4 -52.108( 37) 0 12 12 H 10 1.073679( 11) 5 79.854( 25) 4 74.453( 38) 0 13 13 C 11 1.508091( 12) 10 124.670( 26) 5 66.639( 39) 0 14 14 H 11 1.076740( 13) 10 119.707( 27) 5 -110.643( 40) 0 15 15 H 13 1.085374( 14) 11 109.757( 28) 10 -218.826( 41) 0 16 16 H 13 1.084101( 15) 11 110.427( 29) 10 22.559( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085438 3 1 0 1.032384 0.000000 -0.331339 4 6 0 -0.716490 1.225300 -0.508889 5 6 0 -0.342949 1.930655 -1.554815 6 1 0 0.541012 1.687812 -2.114119 7 1 0 -0.908529 2.775271 -1.900039 8 1 0 -1.616918 1.489581 0.019068 9 1 0 -1.080040 -1.305221 -3.967404 10 6 0 -1.311645 -1.175354 -2.926773 11 6 0 -0.458532 -1.500629 -1.979297 12 1 0 -2.275450 -0.759177 -2.701686 13 6 0 -0.697875 -1.300734 -0.503799 14 1 0 0.504812 -1.902457 -2.243630 15 1 0 -0.304057 -2.147206 0.049762 16 1 0 -1.760377 -1.237338 -0.298018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085438 0.000000 3 H 1.084252 1.753018 0.000000 4 C 1.507875 2.134619 2.142766 0.000000 5 C 2.502497 3.288765 2.667558 1.315682 0.000000 6 H 2.758786 3.657672 2.503690 2.090931 1.073862 7 H 3.483921 4.176198 3.732304 2.091552 1.073516 8 H 2.198553 2.443444 3.059483 1.076733 2.072354 9 H 4.313976 5.329287 4.403057 4.300817 4.103021 10 C 3.415827 4.381747 3.689474 3.458831 3.530997 11 C 2.525818 3.443072 2.681509 3.107947 3.459372 12 H 3.612912 4.482893 4.139646 3.343182 3.505007 13 C 1.559728 2.169012 2.171508 2.526108 3.416501 14 H 2.984636 3.867411 2.748551 3.779388 3.985714 15 H 2.169199 2.403242 2.557696 3.443253 4.382366 16 H 2.172268 2.558101 3.054772 2.683049 3.691182 6 7 8 9 10 6 H 0.000000 7 H 1.824710 0.000000 8 H 3.040796 2.416152 0.000000 9 H 3.875658 4.577536 4.898073 0.000000 10 C 3.505777 4.101723 3.984100 1.073973 0.000000 11 C 3.344163 4.300245 3.778449 2.092134 1.315795 12 H 3.776963 3.873428 3.590694 1.824613 1.073679 13 C 3.613776 4.313662 2.983938 3.484627 2.502646 14 H 3.592787 4.898646 4.596462 2.416577 2.072410 15 H 4.483736 5.328968 3.866622 4.177165 3.289299 16 H 4.141391 4.403766 2.749038 3.732541 2.667500 11 12 13 14 15 11 C 0.000000 12 H 2.091121 0.000000 13 C 1.508091 2.759118 0.000000 14 H 1.076740 3.040849 2.198986 0.000000 15 H 2.135183 3.658344 1.085374 2.444139 0.000000 16 H 2.142621 2.504308 1.084101 3.059228 1.752050 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7938 H2-C1-C4=109.7239 H3-C1-C4=110.4446 C1-C4-C5=124.6827 C4-C5-H6=121.7704 C4-C5-H7=121.8616 H6-C5-H7=116.3664 C1-C4-H8=115.552 C5-C4-H8=119.7118 C4-C5-H9= 89.635 H6-C5-H9= 70.3228 H7-C5-H9=109.6795 C4-C5-C10= 76.0784 H6-C5-C10= 79.8944 H7-C5-C10=114.9985 H9-C5-C10= 13.7153 C5-C10-C11= 76.1015 C5-C10-H12= 79.8542 C11-C10-H12=121.7947 C10-C11-C13=124.6701 C10-C11-H14=119.7068 C13-C11-H14=115.572 C11-C13-H15=109.7574 C11-C13-H16=110.4268 H15-C13-H16=107.7225 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738252 1.142387 0.250512 2 1 0 1.201092 2.085511 -0.022382 3 1 0 0.746074 1.070238 1.332332 4 6 0 1.511876 0.000656 -0.359113 5 6 0 1.749664 -1.146590 0.239471 6 1 0 1.422002 -1.338862 1.243886 7 1 0 2.274950 -1.943752 -0.251491 8 1 0 1.842935 0.152630 -1.372354 9 1 0 -2.274939 -1.944855 0.250848 10 6 0 -1.748694 -1.147339 -0.239514 11 6 0 -1.511914 0.000156 0.359240 12 1 0 -1.420303 -1.339931 -1.243433 13 6 0 -0.738825 1.142482 -0.250484 14 1 0 -1.844294 0.152112 1.372059 15 1 0 -1.201739 2.085604 0.022040 16 1 0 -0.747928 1.070795 -1.332174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9619896 2.7561115 2.0052420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4180603452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690002330 A.U. after 8 cycles Convg = 0.4359D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075182 0.000040288 -0.000329741 2 1 0.000178410 -0.000042959 -0.000097520 3 1 -0.000042294 0.000070351 0.000040491 4 6 0.000129081 0.000192361 0.000089670 5 6 0.000333797 0.001197785 0.000908205 6 1 0.000029658 0.000219596 0.000125378 7 1 0.000072152 0.000185547 0.000108801 8 1 -0.000012464 -0.000026951 -0.000006025 9 1 -0.000059836 -0.000132264 0.000270840 10 6 0.000032530 -0.001643676 -0.000643430 11 6 -0.000293459 -0.000321216 -0.000098523 12 1 -0.000131016 -0.000186048 -0.000010427 13 6 -0.000216617 0.000241052 -0.000360278 14 1 0.000013696 0.000048455 0.000037636 15 1 -0.000039975 0.000051403 -0.000000300 16 1 -0.000068846 0.000106276 -0.000034777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643676 RMS 0.000366280 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000098( 1) 3 H 1 -0.000053( 2) 2 -0.000366( 16) 4 C 1 -0.000085( 3) 3 -0.000304( 17) 2 0.000084( 30) 0 5 C 4 -0.000459( 4) 1 -0.001599( 18) 3 -0.000146( 31) 0 6 H 5 -0.000091( 5) 4 0.000177( 19) 1 -0.000382( 32) 0 7 H 5 0.000073( 6) 4 -0.000012( 20) 1 0.000370( 33) 0 8 H 4 0.000001( 7) 1 -0.000032( 21) 5 -0.000047( 34) 0 9 H 5 -0.000044( 8) 4 -0.002353( 22) 1 -0.000148( 35) 0 10 C 5 0.002123( 9) 4 0.001359( 23) 1 -0.000053( 36) 0 11 C 10 -0.000752( 10) 5 -0.000841( 24) 4 0.001948( 37) 0 12 H 10 0.000043( 11) 5 0.000435( 25) 4 -0.000125( 38) 0 13 C 11 -0.000282( 12) 10 -0.001656( 26) 5 -0.000787( 39) 0 14 H 11 -0.000015( 13) 10 0.000074( 27) 5 0.000087( 40) 0 15 H 13 -0.000055( 14) 11 0.000068( 28) 10 -0.000022( 41) 0 16 H 13 0.000067( 15) 11 -0.000071( 29) 10 -0.000206( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002353163 RMS 0.000757171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 90 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36770 B2 0.00513 0.36981 B3 0.01001 0.00548 0.46381 B4 0.00998 -0.01192 0.09765 0.79168 B5 0.00076 -0.00073 0.00021 -0.00185 0.39485 B6 0.00092 -0.00076 0.00664 0.01038 0.00298 B7 0.00086 -0.00101 0.00456 0.00276 -0.00007 B8 -0.00218 -0.00164 0.00478 -0.00690 -0.00176 B9 0.01712 0.01378 -0.05880 -0.05286 -0.00681 B10 -0.00570 -0.00210 -0.02874 -0.00571 0.00106 B11 -0.00011 -0.00105 -0.00227 -0.00645 -0.00315 B12 -0.00583 0.00548 0.03316 -0.02003 -0.00024 B13 0.00044 -0.00083 -0.00430 0.00074 -0.00054 B14 0.00654 0.00110 -0.01705 -0.01584 -0.00289 B15 -0.00011 -0.00127 0.00576 -0.00566 0.00050 A1 0.00559 0.02397 -0.04585 -0.04262 0.00040 A2 -0.01025 0.00968 0.00515 0.00929 0.00249 A3 0.03122 -0.02831 0.12535 0.26810 -0.01933 A4 0.00117 -0.00155 -0.01733 0.00630 -0.00039 A5 0.00117 -0.00272 0.00694 0.00892 -0.02134 A6 -0.00158 0.00400 0.04201 -0.03872 -0.00543 A7 -0.00241 0.01755 -0.05417 -0.09845 -0.00432 A8 0.07124 -0.01954 -0.02686 0.16863 -0.01109 A9 0.00604 0.02988 -0.35252 -0.29033 0.00400 A10 0.00506 0.00649 0.00813 -0.00269 0.00079 A11 -0.00441 -0.01563 -0.13958 -0.00899 -0.00059 A12 0.00113 -0.00164 -0.00475 -0.00514 -0.00013 A13 0.00148 -0.00059 0.04080 0.02520 0.00154 A14 -0.00279 -0.00178 -0.01521 0.00827 -0.00094 D1 -0.00315 0.00099 0.02387 -0.04204 -0.00045 D2 -0.01472 0.01265 -0.01057 -0.08353 -0.00273 D3 -0.00153 -0.00291 -0.00930 -0.00043 -0.00118 D4 -0.00101 0.00027 -0.00367 0.00280 0.00228 D5 0.00365 0.00012 -0.00552 0.01050 -0.00095 D6 -0.02286 -0.00522 0.00377 0.00060 0.00696 D7 0.04851 0.03024 0.02977 -0.06250 -0.01968 D8 -0.00343 0.03569 0.08170 -0.20944 -0.00077 D9 -0.00719 -0.00173 0.00476 0.00857 0.00172 D10 -0.00348 0.03134 -0.13401 -0.27433 0.00552 D11 -0.00105 0.00062 0.00458 -0.00060 -0.00054 D12 0.00113 0.00019 0.06911 0.04893 0.00138 D13 0.00029 0.00429 0.00793 -0.03892 0.00039 B6 B7 B8 B9 B10 B6 0.39421 B7 0.00156 0.38831 B8 0.00040 -0.00278 0.17297 B9 -0.00151 0.00342 -0.11805 0.39376 B10 0.00578 0.00473 0.00674 -0.05062 0.81139 B11 0.00033 -0.00051 0.00161 -0.00367 0.00757 B12 -0.00122 0.00413 0.00018 -0.06975 0.08267 B13 -0.00001 -0.00136 -0.00302 0.00264 0.00962 B14 -0.00416 -0.00019 -0.00998 0.01245 0.01483 B15 0.00012 0.00048 0.00186 0.00694 -0.00269 A1 -0.00122 0.00206 -0.00077 -0.01308 0.01094 A2 -0.00316 0.00564 -0.00321 0.00404 0.00774 A3 0.01279 -0.02988 -0.00053 -0.02225 0.00343 A4 -0.02045 0.00285 0.00132 -0.01023 -0.00356 A5 0.00256 -0.00285 -0.00487 -0.00349 -0.00694 A6 0.00067 0.00020 0.00064 0.00035 -0.00988 A7 -0.00280 -0.00604 1.35608 -0.82455 0.02065 A8 0.00560 -0.00563 -1.35621 1.75684 -0.32073 A9 0.01153 0.00607 0.06317 0.90594 0.12957 A10 -0.00424 -0.00062 0.00946 0.02358 -0.00229 A11 0.00065 0.00379 0.00628 -0.00923 0.34150 A12 -0.00085 0.00070 -0.00074 0.00485 0.04503 A13 0.00198 -0.00006 0.00573 -0.03210 -0.02955 A14 0.00038 -0.00037 -0.00637 -0.01484 0.01728 D1 0.00151 0.00099 0.00494 -0.04376 0.04959 D2 0.00269 0.00107 0.00427 0.00413 0.01136 D3 0.00002 -0.00257 0.00029 -0.01681 0.00220 D4 0.00042 0.00139 -0.00013 0.01047 -0.00069 D5 -0.00213 0.00339 0.00960 -0.00376 -0.00283 D6 0.01997 0.00789 -0.16510 0.09838 0.13073 D7 -0.00959 -0.00703 0.14431 0.44255 -0.41263 D8 0.00113 0.00567 0.02694 0.12483 -0.20927 D9 0.00349 0.00037 -0.00938 0.00458 0.04788 D10 0.00832 0.00611 0.06382 0.48764 -0.03386 D11 -0.00074 -0.00031 0.01268 -0.01723 0.00462 D12 0.00232 0.00121 -0.00509 -0.03056 -0.04728 D13 0.00171 0.00024 0.00676 0.04650 -0.04175 B11 B12 B13 B14 B15 B11 0.39794 B12 0.00795 0.45268 B13 -0.00130 0.00905 0.38666 B14 -0.00721 0.02315 0.00226 0.36492 B15 0.00120 0.00645 -0.00010 0.00406 0.37113 A1 0.00092 0.03813 -0.00230 0.00157 -0.00081 A2 0.00359 -0.00961 -0.00112 0.00405 0.00077 A3 -0.00297 -0.13967 0.00223 -0.01512 -0.00951 A4 0.00403 0.01636 -0.00325 0.00229 -0.00084 A5 -0.00223 0.00579 -0.00252 -0.00147 0.00221 A6 -0.00017 -0.00580 -0.00118 -0.00254 0.00235 A7 0.03124 0.05700 0.01632 -0.06240 0.00215 A8 -0.05563 -0.43885 -0.01407 0.04780 0.02352 A9 0.02865 -0.13517 -0.01055 0.08123 0.01862 A10 0.00345 0.02458 -0.00154 0.00896 0.00230 A11 -0.00399 0.05390 -0.02292 0.02679 -0.02993 A12 0.00414 -0.03550 0.00249 -0.00026 -0.00405 A13 0.00468 0.04723 -0.00055 0.00550 -0.00954 A14 0.00084 0.04449 0.00388 -0.01211 -0.00126 D1 0.00211 0.06274 0.00136 0.00234 0.00199 D2 -0.00029 0.07242 0.00107 -0.00338 0.00261 D3 -0.00244 0.00142 0.00180 -0.00366 -0.00182 D4 0.00121 0.01630 -0.00210 -0.00206 -0.00033 D5 0.00756 -0.00132 -0.00132 0.00222 -0.00010 D6 -0.06612 0.04186 0.00372 0.04380 0.00215 D7 0.04201 -0.19327 -0.00196 -0.06213 0.02090 D8 -0.01222 0.11390 -0.00489 -0.00923 0.03175 D9 -0.00766 -0.02493 0.00368 -0.00206 0.00015 D10 0.02995 -0.00119 0.00248 0.04327 0.03880 D11 0.00433 0.00931 -0.00452 -0.00035 0.00199 D12 -0.00079 -0.01428 0.00401 0.00099 0.01523 D13 0.00147 -0.00425 -0.00316 -0.01148 -0.00300 A1 A2 A3 A4 A5 A1 0.27314 A2 0.07817 0.29984 A3 -0.13240 0.09620 1.33132 A4 0.00349 0.00973 -0.05292 0.26216 A5 -0.00172 0.00410 -0.00544 0.08820 0.25562 A6 -0.00016 0.02752 0.14647 -0.02220 0.00488 A7 0.03349 0.00868 0.01572 0.02782 -0.03429 A8 -0.29190 0.02580 0.82715 -0.07480 -0.01269 A9 -0.04519 -0.03589 0.01743 -0.00369 -0.00787 A10 0.00200 0.00748 0.02515 0.00151 0.00998 A11 0.00743 0.06405 0.40348 0.00159 -0.00169 A12 0.00656 0.00564 0.00090 0.00037 0.00225 A13 -0.00662 -0.01051 -0.00413 -0.00255 -0.00271 A14 -0.00267 0.00614 0.08447 -0.00246 -0.00474 D1 -0.00155 -0.07390 -0.16163 -0.00349 0.00693 D2 0.08750 -0.05070 -0.34045 -0.00302 0.00016 D3 -0.00572 -0.00535 -0.00775 0.00728 -0.01800 D4 0.00380 0.00362 -0.01876 0.03078 -0.00150 D5 0.00330 0.00074 0.00159 -0.00579 0.00291 D6 -0.02246 0.00653 0.03096 -0.00058 -0.00719 D7 -0.05644 -0.09197 -0.14948 -0.05734 -0.01086 D8 0.07609 -0.13651 -0.88595 0.00504 0.01510 D9 -0.00992 0.00257 0.00581 0.00066 -0.00340 D10 0.00414 -0.09827 -0.53722 -0.00016 0.00693 D11 0.00379 0.00507 -0.01373 0.00127 0.00388 D12 -0.01028 -0.00296 0.02827 0.00055 0.00427 D13 0.00278 -0.01419 -0.14059 -0.00069 -0.00226 A6 A7 A8 A9 A10 A6 0.29900 A7 0.00723 14.96706 A8 0.02797 -15.04259 20.12365 A9 -0.01559 0.10495 3.43526 5.07933 A10 0.00296 0.02858 -0.01354 0.09273 0.19068 A11 -0.01710 0.05783 0.00679 0.86848 0.03072 A12 0.00123 -0.00648 0.00399 0.04358 -0.00918 A13 0.00192 0.07668 -0.12931 -0.28376 -0.00220 A14 -0.00241 -0.04250 -0.00762 -0.00033 -0.00158 D1 -0.00727 -0.00526 -0.36348 -0.08319 -0.00060 D2 -0.00495 0.00287 -0.36156 0.04737 -0.00438 D3 -0.00206 -0.05153 0.09601 0.01076 -0.02243 D4 -0.00857 -0.00428 -0.03066 -0.00489 -0.00186 D5 -0.02354 0.09666 -0.04733 -0.00547 0.00138 D6 -0.00572 -1.57706 1.69720 -0.10504 0.11367 D7 0.01555 1.37869 0.77259 1.92779 -0.09909 D8 0.01128 0.35021 -0.26680 0.05012 0.00813 D9 -0.00107 -0.15324 0.19584 0.03655 0.01177 D10 -0.00476 0.27733 1.58961 2.42203 0.01435 D11 0.00162 -0.01694 0.00686 -0.04431 -0.03285 D12 0.00106 -0.06601 0.00181 -0.33743 -0.00396 D13 0.00276 0.11448 0.02341 0.03164 0.00880 A11 A12 A13 A14 D1 A11 1.37973 A12 0.16927 0.29817 A13 -0.10387 0.00016 0.29132 A14 0.09821 -0.01781 0.07023 0.28800 D1 0.01738 -0.00126 0.00122 -0.00506 0.24087 D2 -0.10720 -0.00298 -0.00036 -0.01194 0.13055 D3 -0.02062 -0.00308 0.00195 0.00346 0.00453 D4 -0.00359 -0.00128 -0.00019 -0.00175 0.00162 D5 0.00000 -0.00060 0.00242 0.00158 0.00226 D6 0.10106 -0.01527 0.03264 0.00147 -0.01557 D7 -0.57318 0.00555 -0.02901 -0.10792 -0.09367 D8 -0.88614 -0.05013 0.08797 -0.16137 0.07067 D9 0.00872 0.02110 -0.00196 -0.00233 0.00028 D10 -0.14785 -0.01059 -0.07587 -0.12331 -0.00871 D11 -0.00255 0.02281 0.00399 -0.00414 0.00146 D12 -0.16216 0.00058 0.00971 -0.07043 -0.00488 D13 -0.16711 0.00526 0.06167 -0.00042 -0.00229 D2 D3 D4 D5 D6 D2 0.27465 D3 0.00216 0.11141 D4 -0.01051 -0.00995 0.12101 D5 0.01889 -0.02394 -0.01870 0.10306 D6 -0.01205 0.00816 -0.00334 0.01121 3.62014 D7 0.12121 -0.06120 -0.05949 -0.00955 -3.61391 D8 0.32875 0.00490 0.01189 -0.02786 0.58440 D9 0.00249 0.01123 -0.00724 0.00343 0.37847 D10 0.16774 0.01744 -0.00124 -0.01125 0.09148 D11 -0.00027 -0.00343 -0.00104 -0.00430 0.03874 D12 -0.00891 -0.00142 0.00328 -0.00246 -0.01317 D13 0.02686 0.00201 0.00013 0.00239 0.01253 D7 D8 D9 D10 D11 D7 5.54390 D8 0.37939 1.81671 D9 -0.37339 -0.12340 0.26616 D10 1.33261 1.02702 0.03738 2.05538 D11 -0.02289 0.02284 0.01324 -0.05066 0.09742 D12 0.01657 0.07214 -0.00913 -0.08571 -0.00597 D13 0.16226 0.29104 0.00072 0.25157 -0.01135 D12 D13 D12 0.22107 D13 -0.08377 0.22937 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.77186 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 62 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05118 -0.00004 -0.00005 -0.00006 -0.00010 2.05108 B2 2.04894 0.00001 -0.00002 0.00004 0.00003 2.04897 B3 2.84947 -0.00001 0.00001 -0.00003 -0.00002 2.84945 B4 2.48628 0.00000 0.00002 0.00000 0.00003 2.48631 B5 2.02931 0.00001 0.00001 0.00001 0.00001 2.02932 B6 2.02865 -0.00001 -0.00002 0.00000 -0.00002 2.02863 B7 2.03473 -0.00001 0.00001 -0.00002 -0.00001 2.03472 B8 7.75359 -0.00004 -0.00044 -0.00035 -0.00079 7.75280 B9 6.67262 0.00001 -0.00006 0.00003 -0.00003 6.67259 B10 2.48649 -0.00003 0.00002 -0.00011 -0.00009 2.48640 B11 2.02896 -0.00003 -0.00018 0.00004 -0.00014 2.02882 B12 2.84988 -0.00002 -0.00015 -0.00005 -0.00021 2.84967 B13 2.03474 -0.00001 0.00001 -0.00002 -0.00001 2.03473 B14 2.05106 -0.00010 -0.00014 -0.00014 -0.00028 2.05078 B15 2.04865 0.00001 -0.00001 0.00003 0.00001 2.04867 A1 1.88136 -0.00003 -0.00020 -0.00003 -0.00022 1.88113 A2 1.92762 -0.00004 -0.00006 -0.00012 -0.00018 1.92744 A3 2.17612 0.00002 0.00005 0.00011 0.00015 2.17628 A4 2.12529 0.00000 -0.00002 0.00005 0.00003 2.12533 A5 2.12689 -0.00001 0.00002 -0.00014 -0.00012 2.12676 A6 2.01676 -0.00001 -0.00004 -0.00003 -0.00007 2.01669 A7 1.56443 -0.00002 -0.00001 0.00006 0.00006 1.56448 A8 1.32782 0.00000 0.00000 0.00000 0.00001 1.32783 A9 1.32822 0.00001 0.00002 -0.00001 0.00001 1.32823 A10 1.39372 0.00005 0.00015 0.00042 0.00057 1.39429 A11 2.17590 0.00002 0.00005 0.00000 0.00005 2.17595 A12 2.08928 0.00001 0.00000 0.00007 0.00007 2.08934 A13 1.91563 0.00001 -0.00002 0.00015 0.00014 1.91576 A14 1.92731 0.00000 0.00007 -0.00010 -0.00003 1.92728 D1 2.09199 0.00000 -0.00003 -0.00009 -0.00012 2.09187 D2 0.39213 0.00004 0.00025 0.00020 0.00044 0.39258 D3 -0.03275 0.00001 0.00018 -0.00008 0.00010 -0.03264 D4 3.10071 0.00001 0.00021 -0.00007 0.00014 3.10086 D5 3.09488 0.00003 0.00000 0.00037 0.00037 3.09525 D6 1.12651 -0.00001 -0.00003 -0.00018 -0.00021 1.12630 D7 1.16319 -0.00002 -0.00001 -0.00018 -0.00018 1.16300 D8 -0.90945 0.00003 0.00007 0.00004 0.00011 -0.90934 D9 1.29944 -0.00006 -0.00012 -0.00022 -0.00035 1.29910 D10 1.16307 0.00000 -0.00004 0.00016 0.00011 1.16319 D11 -1.93108 0.00004 0.00028 0.00037 0.00065 -1.93043 D12 -3.81923 -0.00002 0.00002 -0.00019 -0.00017 -3.81940 D13 0.39373 0.00000 -0.00011 -0.00008 -0.00019 0.39354 Item Value Threshold Pt 90 Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in energy=-1.046057D-07 Optimization completed. -- Optimized point # 90 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0854 -DE/DX = -0.0001 ! ! B2 1.0843 -DE/DX = -0.0001 ! ! B3 1.5079 -DE/DX = -0.0001 ! ! B4 1.3157 -DE/DX = -0.0005 ! ! B5 1.0739 -DE/DX = -0.0001 ! ! B6 1.0735 -DE/DX = 0.0001 ! ! B7 1.0767 -DE/DX = 0.0 ! ! B8 4.1026 -DE/DX = 0.0 ! ! B9 3.531 -DE/DX = 0.0021 ! ! B10 1.3157 -DE/DX = -0.0008 ! ! B11 1.0736 -DE/DX = 0.0 ! ! B12 1.508 -DE/DX = -0.0003 ! ! B13 1.0767 -DE/DX = 0.0 ! ! B14 1.0852 -DE/DX = -0.0001 ! ! B15 1.0841 -DE/DX = 0.0001 ! ! A1 107.7809 -DE/DX = -0.0004 ! ! A2 110.4343 -DE/DX = -0.0003 ! ! A3 124.6916 -DE/DX = -0.0016 ! ! A4 121.7722 -DE/DX = 0.0002 ! ! A5 121.8546 -DE/DX = 0.0 ! ! A6 115.5479 -DE/DX = 0.0 ! ! A7 89.6383 -DE/DX = -0.0024 ! ! A8 76.0789 -DE/DX = 0.0014 ! ! A9 76.1019 -DE/DX = -0.0008 ! ! A10 79.8868 -DE/DX = 0.0004 ! ! A11 124.6729 -DE/DX = -0.0017 ! ! A12 119.7106 -DE/DX = 0.0001 ! ! A13 109.7651 -DE/DX = 0.0001 ! ! A14 110.4251 -DE/DX = -0.0001 ! ! D1 119.8551 -DE/DX = 0.0001 ! ! D2 22.4931 -DE/DX = -0.0001 ! ! D3 -1.8703 -DE/DX = -0.0004 ! ! D4 177.6659 -DE/DX = 0.0004 ! ! D5 177.3445 -DE/DX = 0.0 ! ! D6 64.5323 -DE/DX = -0.0001 ! ! D7 66.6352 -DE/DX = -0.0001 ! ! D8 -52.1014 -DE/DX = 0.0019 ! ! D9 74.4328 -DE/DX = -0.0001 ! ! D10 66.6458 -DE/DX = -0.0008 ! ! D11 -110.6056 -DE/DX = 0.0001 ! ! D12 -218.8357 -DE/DX = 0.0 ! ! D13 22.5484 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.09315 NET REACTION COORDINATE UP TO THIS POINT = 8.93478 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.081344( 1) 3 3 H 1 1.080449( 2) 2 107.098( 16) 4 4 C 1 1.507646( 3) 3 110.342( 17) 2 119.759( 30) 0 5 5 C 4 1.315456( 4) 1 124.774( 18) 3 22.542( 31) 0 6 6 H 5 1.070959( 5) 4 121.848( 19) 1 -1.982( 32) 0 7 7 H 5 1.075386( 6) 4 122.011( 20) 1 177.945( 33) 0 8 8 H 4 1.076850( 7) 1 115.519( 21) 5 177.432( 34) 0 9 9 H 5 4.107041( 8) 4 89.125( 22) 1 64.598( 35) 0 10 10 C 5 3.546232( 9) 4 75.837( 23) 1 66.676( 36) 0 11 11 C 10 1.314996( 10) 5 75.831( 24) 4 -51.990( 37) 0 12 12 H 10 1.079843( 11) 5 80.124( 25) 4 74.250( 38) 0 13 13 C 11 1.506944( 12) 10 124.853( 26) 5 66.655( 39) 0 14 14 H 11 1.076433( 13) 10 119.657( 27) 5 -110.430( 40) 0 15 15 H 13 1.084107( 14) 11 109.817( 28) 10 -219.067( 41) 0 16 16 H 13 1.087188( 15) 11 110.407( 29) 10 22.114( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081344 3 1 0 1.032695 0.000000 -0.317667 4 6 0 -0.707220 1.227197 -0.516550 5 6 0 -0.321141 1.933450 -1.557018 6 1 0 0.566827 1.692891 -2.105287 7 1 0 -0.878271 2.784053 -1.907069 8 1 0 -1.612297 1.493969 0.002367 9 1 0 -1.051387 -1.318883 -3.956365 10 6 0 -1.288634 -1.186731 -2.936944 11 6 0 -0.446944 -1.505827 -1.978324 12 1 0 -2.261150 -0.771086 -2.718971 13 6 0 -0.698717 -1.298851 -0.507049 14 1 0 0.520120 -1.906018 -2.230001 15 1 0 -0.314340 -2.143148 0.053937 16 1 0 -1.765729 -1.226390 -0.311564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081344 0.000000 3 H 1.080449 1.738876 0.000000 4 C 1.507646 2.135284 2.138427 0.000000 5 C 2.503131 3.286687 2.665913 1.315456 0.000000 6 H 2.760328 3.652642 2.505694 2.089055 1.070959 7 H 3.487008 4.177669 3.732150 2.094421 1.075386 8 H 2.198056 2.448599 3.054562 1.076850 2.071693 9 H 4.300894 5.312567 4.395790 4.293401 4.107041 10 C 3.419729 4.383553 3.695607 3.467476 3.546232 11 C 2.526072 3.439308 2.686006 3.110296 3.467268 12 H 3.619416 4.488848 4.148523 3.355367 3.525376 13 C 1.559589 2.167536 2.172710 2.526080 3.419469 14 H 2.979318 3.855961 2.748210 3.776150 3.987748 15 H 2.166749 2.397385 2.558452 3.440790 4.383363 16 H 2.172304 2.561645 3.055363 2.680028 3.690878 6 7 8 9 10 6 H 0.000000 7 H 1.821601 0.000000 8 H 3.038150 2.418482 0.000000 9 H 3.887915 4.589516 4.888590 0.000000 10 C 3.525140 4.122640 3.991297 1.054973 0.000000 11 C 3.357923 4.312097 3.778883 2.076763 1.314996 12 H 3.800689 3.900070 3.599605 1.815145 1.079843 13 C 3.620289 4.320000 2.982277 3.467356 2.502991 14 H 3.601372 4.904747 4.592448 2.407216 2.070925 15 H 4.489310 5.332998 3.862120 4.159948 3.287758 16 H 4.144932 4.406458 2.742708 3.715294 2.668672 11 12 13 14 15 11 C 0.000000 12 H 2.092783 0.000000 13 C 1.506944 2.759045 0.000000 14 H 1.076433 3.043456 2.196083 0.000000 15 H 2.133975 3.655358 1.084107 2.443139 0.000000 16 H 2.143680 2.499670 1.087188 3.060621 1.755154 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.0984 H2-C1-C4=110.0366 H3-C1-C4=110.3419 C1-C4-C5=124.7739 C4-C5-H6=121.8485 C4-C5-H7=122.0107 H6-C5-H7=116.1408 C1-C4-H8=115.519 C5-C4-H8=119.658 C4-C5-H9= 89.1255 H6-C5-H9= 70.7598 H7-C5-H9=110.126 C4-C5-C10= 75.8372 H6-C5-C10= 80.1752 H7-C5-C10=115.3368 H9-C5-C10= 13.4462 C5-C10-C11= 75.8307 C5-C10-H12= 80.1244 C11-C10-H12=121.5138 C10-C11-C13=124.8526 C10-C11-H14=119.6571 C13-C11-H14=115.4317 C11-C13-H15=109.8167 C11-C13-H16=110.4066 H15-C13-H16=107.8689 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736552 1.141758 -0.249422 2 1 0 -1.195281 2.084868 0.014045 3 1 0 -0.751014 1.071667 -1.327499 4 6 0 -1.512287 0.001835 0.360338 5 6 0 -1.758045 -1.143432 -0.238318 6 1 0 -1.438720 -1.336296 -1.242205 7 1 0 -2.289443 -1.939995 0.251130 8 1 0 -1.840123 0.153972 1.374727 9 1 0 2.272769 -1.930973 -0.248675 10 6 0 1.756452 -1.148394 0.235015 11 6 0 1.513420 -0.001228 -0.360098 12 1 0 1.432943 -1.338685 1.247532 13 6 0 0.740628 1.139140 0.250830 14 1 0 1.838200 0.151677 -1.374912 15 1 0 1.201867 2.082236 -0.019569 16 1 0 0.747104 1.063453 1.335361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9755995 2.7434368 2.0006706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4306345848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689739019 A.U. after 12 cycles Convg = 0.7971D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834345 0.000344280 -0.002181091 2 1 -0.001282228 0.000227040 0.002910454 3 1 0.002454444 -0.000504010 -0.001969798 4 6 -0.000642679 0.000504112 0.000816620 5 6 -0.001298728 0.003100094 0.001245363 6 1 0.001860022 -0.000624449 -0.000990803 7 1 0.000314139 -0.001116828 0.000768798 8 1 -0.000024556 -0.000078149 -0.000068437 9 1 0.003197620 -0.001905061 -0.014114704 10 6 -0.008158012 0.001901601 0.014041918 11 6 0.000859371 -0.000177290 0.000477406 12 1 0.003770504 -0.001696180 -0.001040773 13 6 -0.002499095 0.001381057 0.000187973 14 1 0.000323267 -0.000170093 -0.000150333 15 1 -0.000049551 -0.000804495 0.000364147 16 1 0.002009825 -0.000381629 -0.000296741 ------------------------------------------------------------------- Cartesian Forces: Max 0.014114704 RMS 0.003415213 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.002910( 1) 3 H 1 0.002925( 2) 2 0.002620( 16) 4 C 1 -0.000321( 3) 3 0.001135( 17) 2 -0.000443( 30) 0 5 C 4 -0.000558( 4) 1 -0.002107( 18) 3 -0.000493( 31) 0 6 H 5 0.002190( 5) 4 -0.000384( 19) 1 -0.000040( 32) 0 7 H 5 -0.001296( 6) 4 -0.001026( 20) 1 -0.000062( 33) 0 8 H 4 -0.000032( 7) 1 -0.000034( 21) 5 -0.000185( 34) 0 9 H 5 0.009186( 8) 4 0.087091( 22) 1 -0.012940( 35) 0 10 C 5 -0.004311( 9) 4 -0.088612( 23) 1 0.011600( 36) 0 11 C 10 0.000874( 10) 5 -0.000165( 24) 4 0.001065( 37) 0 12 H 10 -0.004259( 11) 5 0.000286( 25) 4 0.000288( 38) 0 13 C 11 0.000366( 12) 10 -0.001436( 26) 5 0.000294( 39) 0 14 H 11 0.000389( 13) 10 -0.000126( 27) 5 -0.000057( 40) 0 15 H 13 0.000797( 14) 11 -0.000037( 28) 10 -0.000737( 41) 0 16 H 13 -0.002051( 15) 11 0.000082( 29) 10 0.000486( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.088612238 RMS 0.019462032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 91 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36770 B2 0.00513 0.36981 B3 0.01001 0.00548 0.46381 B4 0.00998 -0.01192 0.09765 0.79168 B5 0.00076 -0.00073 0.00021 -0.00185 0.39485 B6 0.00092 -0.00076 0.00664 0.01038 0.00298 B7 0.00086 -0.00101 0.00456 0.00276 -0.00007 B8 -0.00218 -0.00164 0.00478 -0.00690 -0.00176 B9 0.01712 0.01378 -0.05880 -0.05286 -0.00681 B10 -0.00570 -0.00210 -0.02874 -0.00571 0.00106 B11 -0.00011 -0.00105 -0.00227 -0.00645 -0.00315 B12 -0.00583 0.00548 0.03316 -0.02003 -0.00024 B13 0.00044 -0.00083 -0.00430 0.00074 -0.00054 B14 0.00654 0.00110 -0.01705 -0.01584 -0.00289 B15 -0.00011 -0.00127 0.00576 -0.00566 0.00050 A1 0.00559 0.02397 -0.04585 -0.04262 0.00040 A2 -0.01025 0.00968 0.00515 0.00929 0.00249 A3 0.03122 -0.02831 0.12535 0.26810 -0.01933 A4 0.00117 -0.00155 -0.01733 0.00630 -0.00039 A5 0.00117 -0.00272 0.00694 0.00892 -0.02134 A6 -0.00158 0.00400 0.04201 -0.03872 -0.00543 A7 -0.00241 0.01755 -0.05417 -0.09845 -0.00432 A8 0.07124 -0.01954 -0.02686 0.16863 -0.01109 A9 0.00604 0.02988 -0.35252 -0.29033 0.00400 A10 0.00506 0.00649 0.00813 -0.00269 0.00079 A11 -0.00441 -0.01563 -0.13958 -0.00899 -0.00059 A12 0.00113 -0.00164 -0.00475 -0.00514 -0.00013 A13 0.00148 -0.00059 0.04080 0.02520 0.00154 A14 -0.00279 -0.00178 -0.01521 0.00827 -0.00094 D1 -0.00315 0.00099 0.02387 -0.04204 -0.00045 D2 -0.01472 0.01265 -0.01057 -0.08353 -0.00273 D3 -0.00153 -0.00291 -0.00930 -0.00043 -0.00118 D4 -0.00101 0.00027 -0.00367 0.00280 0.00228 D5 0.00365 0.00012 -0.00552 0.01050 -0.00095 D6 -0.02286 -0.00522 0.00377 0.00060 0.00696 D7 0.04851 0.03024 0.02977 -0.06250 -0.01968 D8 -0.00343 0.03569 0.08170 -0.20944 -0.00077 D9 -0.00719 -0.00173 0.00476 0.00857 0.00172 D10 -0.00348 0.03134 -0.13401 -0.27433 0.00552 D11 -0.00105 0.00062 0.00458 -0.00060 -0.00054 D12 0.00113 0.00019 0.06911 0.04893 0.00138 D13 0.00029 0.00429 0.00793 -0.03892 0.00039 B6 B7 B8 B9 B10 B6 0.39421 B7 0.00156 0.38831 B8 0.00040 -0.00278 0.17297 B9 -0.00151 0.00342 -0.11805 0.39376 B10 0.00578 0.00473 0.00674 -0.05062 0.81139 B11 0.00033 -0.00051 0.00161 -0.00367 0.00757 B12 -0.00122 0.00413 0.00018 -0.06975 0.08267 B13 -0.00001 -0.00136 -0.00302 0.00264 0.00962 B14 -0.00416 -0.00019 -0.00998 0.01245 0.01483 B15 0.00012 0.00048 0.00186 0.00694 -0.00269 A1 -0.00122 0.00206 -0.00077 -0.01308 0.01094 A2 -0.00316 0.00564 -0.00321 0.00404 0.00774 A3 0.01279 -0.02988 -0.00053 -0.02225 0.00343 A4 -0.02045 0.00285 0.00132 -0.01023 -0.00356 A5 0.00256 -0.00285 -0.00487 -0.00349 -0.00694 A6 0.00067 0.00020 0.00064 0.00035 -0.00988 A7 -0.00280 -0.00604 1.35608 -0.82455 0.02065 A8 0.00560 -0.00563 -1.35621 1.75684 -0.32073 A9 0.01153 0.00607 0.06317 0.90594 0.12957 A10 -0.00424 -0.00062 0.00946 0.02358 -0.00229 A11 0.00065 0.00379 0.00628 -0.00923 0.34150 A12 -0.00085 0.00070 -0.00074 0.00485 0.04503 A13 0.00198 -0.00006 0.00573 -0.03210 -0.02955 A14 0.00038 -0.00037 -0.00637 -0.01484 0.01728 D1 0.00151 0.00099 0.00494 -0.04376 0.04959 D2 0.00269 0.00107 0.00427 0.00413 0.01136 D3 0.00002 -0.00257 0.00029 -0.01681 0.00220 D4 0.00042 0.00139 -0.00013 0.01047 -0.00069 D5 -0.00213 0.00339 0.00960 -0.00376 -0.00283 D6 0.01997 0.00789 -0.16510 0.09838 0.13073 D7 -0.00959 -0.00703 0.14431 0.44255 -0.41263 D8 0.00113 0.00567 0.02694 0.12483 -0.20927 D9 0.00349 0.00037 -0.00938 0.00458 0.04788 D10 0.00832 0.00611 0.06382 0.48764 -0.03386 D11 -0.00074 -0.00031 0.01268 -0.01723 0.00462 D12 0.00232 0.00121 -0.00509 -0.03056 -0.04728 D13 0.00171 0.00024 0.00676 0.04650 -0.04175 B11 B12 B13 B14 B15 B11 0.39794 B12 0.00795 0.45268 B13 -0.00130 0.00905 0.38666 B14 -0.00721 0.02315 0.00226 0.36492 B15 0.00120 0.00645 -0.00010 0.00406 0.37113 A1 0.00092 0.03813 -0.00230 0.00157 -0.00081 A2 0.00359 -0.00961 -0.00112 0.00405 0.00077 A3 -0.00297 -0.13967 0.00223 -0.01512 -0.00951 A4 0.00403 0.01636 -0.00325 0.00229 -0.00084 A5 -0.00223 0.00579 -0.00252 -0.00147 0.00221 A6 -0.00017 -0.00580 -0.00118 -0.00254 0.00235 A7 0.03124 0.05700 0.01632 -0.06240 0.00215 A8 -0.05563 -0.43885 -0.01407 0.04780 0.02352 A9 0.02865 -0.13517 -0.01055 0.08123 0.01862 A10 0.00345 0.02458 -0.00154 0.00896 0.00230 A11 -0.00399 0.05390 -0.02292 0.02679 -0.02993 A12 0.00414 -0.03550 0.00249 -0.00026 -0.00405 A13 0.00468 0.04723 -0.00055 0.00550 -0.00954 A14 0.00084 0.04449 0.00388 -0.01211 -0.00126 D1 0.00211 0.06274 0.00136 0.00234 0.00199 D2 -0.00029 0.07242 0.00107 -0.00338 0.00261 D3 -0.00244 0.00142 0.00180 -0.00366 -0.00182 D4 0.00121 0.01630 -0.00210 -0.00206 -0.00033 D5 0.00756 -0.00132 -0.00132 0.00222 -0.00010 D6 -0.06612 0.04186 0.00372 0.04380 0.00215 D7 0.04201 -0.19327 -0.00196 -0.06213 0.02090 D8 -0.01222 0.11390 -0.00489 -0.00923 0.03175 D9 -0.00766 -0.02493 0.00368 -0.00206 0.00015 D10 0.02995 -0.00119 0.00248 0.04327 0.03880 D11 0.00433 0.00931 -0.00452 -0.00035 0.00199 D12 -0.00079 -0.01428 0.00401 0.00099 0.01523 D13 0.00147 -0.00425 -0.00316 -0.01148 -0.00300 A1 A2 A3 A4 A5 A1 0.27314 A2 0.07817 0.29984 A3 -0.13240 0.09620 1.33132 A4 0.00349 0.00973 -0.05292 0.26216 A5 -0.00172 0.00410 -0.00544 0.08820 0.25562 A6 -0.00016 0.02752 0.14647 -0.02220 0.00488 A7 0.03349 0.00868 0.01572 0.02782 -0.03429 A8 -0.29190 0.02580 0.82715 -0.07480 -0.01269 A9 -0.04519 -0.03589 0.01743 -0.00369 -0.00787 A10 0.00200 0.00748 0.02515 0.00151 0.00998 A11 0.00743 0.06405 0.40348 0.00159 -0.00169 A12 0.00656 0.00564 0.00090 0.00037 0.00225 A13 -0.00662 -0.01051 -0.00413 -0.00255 -0.00271 A14 -0.00267 0.00614 0.08447 -0.00246 -0.00474 D1 -0.00155 -0.07390 -0.16163 -0.00349 0.00693 D2 0.08750 -0.05070 -0.34045 -0.00302 0.00016 D3 -0.00572 -0.00535 -0.00775 0.00728 -0.01800 D4 0.00380 0.00362 -0.01876 0.03078 -0.00150 D5 0.00330 0.00074 0.00159 -0.00579 0.00291 D6 -0.02246 0.00653 0.03096 -0.00058 -0.00719 D7 -0.05644 -0.09197 -0.14948 -0.05734 -0.01086 D8 0.07609 -0.13651 -0.88595 0.00504 0.01510 D9 -0.00992 0.00257 0.00581 0.00066 -0.00340 D10 0.00414 -0.09827 -0.53722 -0.00016 0.00693 D11 0.00379 0.00507 -0.01373 0.00127 0.00388 D12 -0.01028 -0.00296 0.02827 0.00055 0.00427 D13 0.00278 -0.01419 -0.14059 -0.00069 -0.00226 A6 A7 A8 A9 A10 A6 0.29900 A7 0.00723 14.96706 A8 0.02797 -15.04259 20.12365 A9 -0.01559 0.10495 3.43526 5.07933 A10 0.00296 0.02858 -0.01354 0.09273 0.19068 A11 -0.01710 0.05783 0.00679 0.86848 0.03072 A12 0.00123 -0.00648 0.00399 0.04358 -0.00918 A13 0.00192 0.07668 -0.12931 -0.28376 -0.00220 A14 -0.00241 -0.04250 -0.00762 -0.00033 -0.00158 D1 -0.00727 -0.00526 -0.36348 -0.08319 -0.00060 D2 -0.00495 0.00287 -0.36156 0.04737 -0.00438 D3 -0.00206 -0.05153 0.09601 0.01076 -0.02243 D4 -0.00857 -0.00428 -0.03066 -0.00489 -0.00186 D5 -0.02354 0.09666 -0.04733 -0.00547 0.00138 D6 -0.00572 -1.57706 1.69720 -0.10504 0.11367 D7 0.01555 1.37869 0.77259 1.92779 -0.09909 D8 0.01128 0.35021 -0.26680 0.05012 0.00813 D9 -0.00107 -0.15324 0.19584 0.03655 0.01177 D10 -0.00476 0.27733 1.58961 2.42203 0.01435 D11 0.00162 -0.01694 0.00686 -0.04431 -0.03285 D12 0.00106 -0.06601 0.00181 -0.33743 -0.00396 D13 0.00276 0.11448 0.02341 0.03164 0.00880 A11 A12 A13 A14 D1 A11 1.37973 A12 0.16927 0.29817 A13 -0.10387 0.00016 0.29132 A14 0.09821 -0.01781 0.07023 0.28800 D1 0.01738 -0.00126 0.00122 -0.00506 0.24087 D2 -0.10720 -0.00298 -0.00036 -0.01194 0.13055 D3 -0.02062 -0.00308 0.00195 0.00346 0.00453 D4 -0.00359 -0.00128 -0.00019 -0.00175 0.00162 D5 0.00000 -0.00060 0.00242 0.00158 0.00226 D6 0.10106 -0.01527 0.03264 0.00147 -0.01557 D7 -0.57318 0.00555 -0.02901 -0.10792 -0.09367 D8 -0.88614 -0.05013 0.08797 -0.16137 0.07067 D9 0.00872 0.02110 -0.00196 -0.00233 0.00028 D10 -0.14785 -0.01059 -0.07587 -0.12331 -0.00871 D11 -0.00255 0.02281 0.00399 -0.00414 0.00146 D12 -0.16216 0.00058 0.00971 -0.07043 -0.00488 D13 -0.16711 0.00526 0.06167 -0.00042 -0.00229 D2 D3 D4 D5 D6 D2 0.27465 D3 0.00216 0.11141 D4 -0.01051 -0.00995 0.12101 D5 0.01889 -0.02394 -0.01870 0.10306 D6 -0.01205 0.00816 -0.00334 0.01121 3.62014 D7 0.12121 -0.06120 -0.05949 -0.00955 -3.61391 D8 0.32875 0.00490 0.01189 -0.02786 0.58440 D9 0.00249 0.01123 -0.00724 0.00343 0.37847 D10 0.16774 0.01744 -0.00124 -0.01125 0.09148 D11 -0.00027 -0.00343 -0.00104 -0.00430 0.03874 D12 -0.00891 -0.00142 0.00328 -0.00246 -0.01317 D13 0.02686 0.00201 0.00013 0.00239 0.01253 D7 D8 D9 D10 D11 D7 5.54390 D8 0.37939 1.81671 D9 -0.37339 -0.12340 0.26616 D10 1.33261 1.02702 0.03738 2.05538 D11 -0.02289 0.02284 0.01324 -0.05066 0.09742 D12 0.01657 0.07214 -0.00913 -0.08571 -0.00597 D13 0.16226 0.29104 0.00072 0.25157 -0.01135 D12 D13 D12 0.22107 D13 -0.08377 0.22937 ANGLE THETA= 81.54983 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04344 0.00255 0.00000 0.00761 0.00761 2.05105 B2 2.04175 0.00242 0.00000 0.00691 0.00691 2.04866 B3 2.84904 -0.00034 0.00000 0.00045 0.00045 2.84949 B4 2.48585 -0.00014 0.00000 0.00047 0.00047 2.48632 B5 2.02382 0.00183 0.00000 0.00548 0.00548 2.02930 B6 2.03219 -0.00107 0.00000 -0.00334 -0.00334 2.02884 B7 2.03495 -0.00006 0.00000 -0.00001 -0.00001 2.03495 B8 7.76118 0.00950 0.00000 0.02310 0.02310 7.78428 B9 6.70141 0.00394 0.00000 -0.00070 -0.00070 6.70070 B10 2.48498 -0.00165 0.00000 0.00161 0.00161 2.48660 B11 2.04061 -0.00424 0.00000 -0.01072 -0.01072 2.02989 B12 2.84771 -0.00078 0.00000 0.00138 0.00138 2.84909 B13 2.03416 0.00030 0.00000 0.00068 0.00068 2.03485 B14 2.04867 0.00074 0.00000 0.00340 0.00340 2.05207 B15 2.05449 -0.00181 0.00000 -0.00558 -0.00558 2.04891 A1 1.86922 0.00039 0.00000 0.01014 0.01014 1.87936 A2 1.92583 -0.00012 0.00000 0.00131 0.00131 1.92714 A3 2.17772 -0.00036 0.00000 -0.00141 -0.00141 2.17630 A4 2.12666 0.00008 0.00000 -0.00173 -0.00173 2.12492 A5 2.12949 -0.00026 0.00000 -0.00119 -0.00119 2.12830 A6 2.01619 0.00005 0.00000 0.00033 0.00033 2.01651 A7 1.55553 0.00811 0.00000 0.00335 0.00335 1.55889 A8 1.32361 -0.00457 0.00000 -0.00033 -0.00033 1.32328 A9 1.32350 0.00000 0.00000 0.00021 0.00021 1.32370 A10 1.39844 0.00129 0.00000 -0.00172 -0.00172 1.39672 A11 2.17909 -0.00192 0.00000 -0.00216 -0.00216 2.17693 A12 2.08841 0.00046 0.00000 0.00033 0.00033 2.08874 A13 1.91666 -0.00016 0.00000 -0.00235 -0.00235 1.91431 A14 1.92696 0.00001 0.00000 0.00167 0.00167 1.92863 D1 2.09019 -0.00009 0.00000 0.00146 0.00146 2.09164 D2 0.39344 -0.00082 0.00000 -0.00633 -0.00633 0.38711 D3 -0.03460 -0.00080 0.00000 0.00322 0.00322 -0.03138 D4 3.10572 0.00084 0.00000 -0.00185 -0.00185 3.10386 D5 3.09678 -0.00007 0.00000 -0.00316 -0.00316 3.09362 D6 1.12745 -0.00142 0.00000 0.00084 0.00084 1.12829 D7 1.16371 0.00124 0.00000 0.00163 0.00163 1.16534 D8 -0.90740 -0.00038 0.00000 -0.00209 -0.00209 -0.90948 D9 1.29590 0.00047 0.00000 0.00395 0.00395 1.29985 D10 1.16335 -0.00026 0.00000 -0.00036 -0.00036 1.16300 D11 -1.92737 0.00037 0.00000 -0.00299 -0.00299 -1.93036 D12 -3.82343 -0.00067 0.00000 -0.00035 -0.00035 -3.82378 D13 0.38596 -0.00046 0.00000 0.00156 0.00156 0.38752 Item Value Threshold Pt 91 Converged? Maximum Force 0.009498 0.000450 NO RMS Force 0.002427 0.000300 NO Maximum Displacement 0.023100 0.001800 NO RMS Displacement 0.005079 0.001200 NO Predicted change in energy=-3.418947D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085370( 1) 3 3 H 1 1.084104( 2) 2 107.680( 16) 4 4 C 1 1.507885( 3) 3 110.417( 17) 2 119.842( 30) 0 5 5 C 4 1.315702( 4) 1 124.693( 18) 3 22.180( 31) 0 6 6 H 5 1.073859( 5) 4 121.749( 19) 1 -1.798( 32) 0 7 7 H 5 1.073618( 6) 4 121.943( 20) 1 177.838( 33) 0 8 8 H 4 1.076847( 7) 1 115.538( 21) 5 177.251( 34) 0 9 9 H 5 4.119266( 8) 4 89.318( 22) 1 64.646( 35) 0 10 10 C 5 3.545859( 9) 4 75.818( 23) 1 66.769( 36) 0 11 11 C 10 1.315850( 10) 5 75.843( 24) 4 -52.110( 37) 0 12 12 H 10 1.074169( 11) 5 80.026( 25) 4 74.476( 38) 0 13 13 C 11 1.507674( 12) 10 124.729( 26) 5 66.635( 39) 0 14 14 H 11 1.076794( 13) 10 119.676( 27) 5 -110.602( 40) 0 15 15 H 13 1.085907( 14) 11 109.682( 28) 10 -219.087( 41) 0 16 16 H 13 1.084236( 15) 11 110.502( 29) 10 22.203( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085370 3 1 0 1.032902 0.000000 -0.329236 4 6 0 -0.714741 1.225769 -0.510246 5 6 0 -0.335632 1.934425 -1.551954 6 1 0 0.551500 1.693179 -2.106905 7 1 0 -0.897681 2.781254 -1.897841 8 1 0 -1.619511 1.486734 0.012141 9 1 0 -1.069768 -1.318560 -3.970112 10 6 0 -1.306361 -1.185083 -2.930169 11 6 0 -0.456091 -1.504483 -1.978073 12 1 0 -2.272439 -0.770120 -2.710308 13 6 0 -0.699868 -1.299275 -0.504457 14 1 0 0.509233 -1.904795 -2.237657 15 1 0 -0.309416 -2.145946 0.052219 16 1 0 -1.762691 -1.230723 -0.301296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085370 0.000000 3 H 1.084104 1.751570 0.000000 4 C 1.507885 2.135265 2.142319 0.000000 5 C 2.502641 3.287876 2.666444 1.315702 0.000000 6 H 2.758633 3.655356 2.501741 2.090732 1.073859 7 H 3.484682 4.176213 3.731360 2.092467 1.073618 8 H 2.198486 2.446429 3.059773 1.076847 2.072478 9 H 4.317961 5.333001 4.406335 4.309330 4.119266 10 C 3.420072 4.385836 3.693429 3.466734 3.545859 11 C 2.526710 3.443279 2.683139 3.110578 3.467301 12 H 3.619783 4.490460 4.145825 3.354142 3.522438 13 C 1.559618 2.169212 2.172857 2.525095 3.418586 14 H 2.982394 3.863945 2.746733 3.779219 3.990438 15 H 2.168767 2.401713 2.559768 3.442255 4.384460 16 H 2.170838 2.558242 3.054636 2.678846 3.690367 6 7 8 9 10 6 H 0.000000 7 H 1.824210 0.000000 8 H 3.040767 2.417613 0.000000 9 H 3.894948 4.596998 4.902064 0.000000 10 C 3.523323 4.118805 3.986710 1.074836 0.000000 11 C 3.355128 4.309175 3.776490 2.092698 1.315850 12 H 3.795599 3.893883 3.596031 1.826009 1.074169 13 C 3.617809 4.316407 2.979004 3.485392 2.502989 14 H 3.600597 4.904482 4.592996 2.416261 2.072183 15 H 4.487971 5.331613 3.861906 4.176344 3.288130 16 H 4.143056 4.403767 2.739218 3.734711 2.668575 11 12 13 14 15 11 C 0.000000 12 H 2.091548 0.000000 13 C 1.507674 2.760210 0.000000 14 H 1.076794 3.041149 2.198309 0.000000 15 H 2.134262 3.657582 1.085907 2.443742 0.000000 16 H 2.143299 2.505062 1.084236 3.060312 1.753458 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6796 H2-C1-C4=109.7785 H3-C1-C4=110.417 C1-C4-C5=124.693 C4-C5-H6=121.749 C4-C5-H7=121.9427 H6-C5-H7=116.3073 C1-C4-H8=115.5377 C5-C4-H8=119.7129 C4-C5-H9= 89.3176 H6-C5-H9= 70.5158 H7-C5-H9=109.905 C4-C5-C10= 75.8185 H6-C5-C10= 80.0759 H7-C5-C10=115.1749 H9-C5-C10= 13.6615 C5-C10-C11= 75.8425 C5-C10-H12= 80.0261 C11-C10-H12=121.7911 C10-C11-C13=124.729 C10-C11-H14=119.6759 C13-C11-H14=115.5423 C11-C13-H15=109.6818 C11-C13-H16=110.5024 H15-C13-H16=107.8004 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739255 1.140711 -0.250911 2 1 0 -1.201912 2.084588 0.019410 3 1 0 -0.748710 1.067242 -1.332482 4 6 0 -1.512583 -0.000220 0.360608 5 6 0 -1.756275 -1.145931 -0.238587 6 1 0 -1.432967 -1.337497 -1.244543 7 1 0 -2.283455 -1.942460 0.251596 8 1 0 -1.837059 0.150547 1.376277 9 1 0 2.285552 -1.940736 -0.254930 10 6 0 1.757391 -1.145001 0.238145 11 6 0 1.513425 0.001481 -0.359786 12 1 0 1.433259 -1.339043 1.243692 13 6 0 0.737395 1.140693 0.250997 14 1 0 1.841517 0.154251 -1.373937 15 1 0 1.199468 2.085101 -0.020621 16 1 0 0.743721 1.067603 1.332748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9713266 2.7431243 2.0003884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3204966441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690067720 A.U. after 10 cycles Convg = 0.5341D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131782 0.000173700 -0.000549646 2 1 -0.000081544 -0.000001304 -0.000035891 3 1 0.000023635 -0.000081956 -0.000186152 4 6 -0.000060471 0.000286241 0.000058326 5 6 0.000503523 0.001248400 0.000882999 6 1 0.000119039 0.000222574 0.000163081 7 1 -0.000089495 -0.000023766 0.000152611 8 1 0.000133163 0.000064056 0.000066407 9 1 -0.000274507 -0.000069839 0.000896597 10 6 -0.000077943 -0.001533861 -0.001010216 11 6 -0.000206771 -0.000014021 -0.000382892 12 1 0.000184766 -0.000308175 -0.000126684 13 6 0.000067514 -0.000086748 0.000246480 14 1 -0.000016501 0.000022403 0.000067483 15 1 -0.000366020 0.000262584 -0.000100752 16 1 0.000009830 -0.000160287 -0.000141750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533861 RMS 0.000412410 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000036( 1) 3 H 1 0.000079( 2) 2 0.000167( 16) 4 C 1 -0.000300( 3) 3 0.000055( 17) 2 0.000003( 30) 0 5 C 4 -0.000792( 4) 1 -0.001770( 18) 3 -0.000225( 31) 0 6 H 5 -0.000036( 5) 4 0.000105( 19) 1 -0.000507( 32) 0 7 H 5 -0.000021( 6) 4 -0.000355( 20) 1 0.000051( 33) 0 8 H 4 -0.000064( 7) 1 -0.000013( 21) 5 0.000273( 34) 0 9 H 5 -0.000422( 8) 4 -0.006474( 22) 1 0.000925( 35) 0 10 C 5 0.002273( 9) 4 0.004948( 23) 1 -0.001799( 36) 0 11 C 10 -0.000562( 10) 5 0.000024( 24) 4 0.001781( 37) 0 12 H 10 -0.000311( 11) 5 0.000445( 25) 4 -0.000034( 38) 0 13 C 11 0.000053( 12) 10 -0.001318( 26) 5 0.000289( 39) 0 14 H 11 -0.000039( 13) 10 0.000122( 27) 5 0.000023( 40) 0 15 H 13 -0.000388( 14) 11 0.000277( 28) 10 -0.000407( 41) 0 16 H 13 -0.000046( 15) 11 -0.000319( 29) 10 0.000268( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006474053 RMS 0.001434636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 91 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36747 B2 0.00464 0.36907 B3 0.01091 0.00637 0.46373 B4 0.01189 -0.01005 0.09756 0.79167 B5 0.00053 -0.00116 0.00089 -0.00040 0.39463 B6 0.00126 -0.00031 0.00624 0.00953 0.00326 B7 0.00122 -0.00065 0.00454 0.00275 0.00021 B8 -0.00083 -0.00117 0.00751 -0.00085 -0.00092 B9 0.01521 0.01248 -0.06059 -0.05693 -0.00813 B10 -0.00524 -0.00177 -0.02836 -0.00482 0.00138 B11 0.00160 0.00099 -0.00358 -0.00912 -0.00177 B12 -0.00616 0.00512 0.03328 -0.01980 -0.00050 B13 0.00059 -0.00072 -0.00418 0.00100 -0.00044 B14 0.00790 0.00235 -0.01681 -0.01519 -0.00187 B15 0.00036 -0.00063 0.00513 -0.00698 0.00090 A1 0.00458 0.02276 -0.04504 -0.04096 -0.00041 A2 -0.01090 0.00894 0.00553 0.01003 0.00198 A3 0.03163 -0.02788 0.12522 0.26785 -0.01901 A4 0.00072 -0.00195 -0.01744 0.00602 -0.00072 A5 0.00254 -0.00132 0.00663 0.00838 -0.02029 A6 -0.00186 0.00373 0.04203 -0.03871 -0.00564 A7 0.01185 0.02329 -0.02765 -0.03955 0.00467 A8 0.06172 -0.02059 -0.05377 0.10934 -0.01646 A9 0.00017 0.02409 -0.35210 -0.28997 -0.00046 A10 0.00423 0.00569 0.00815 -0.00272 0.00016 A11 -0.00394 -0.01515 -0.13966 -0.00911 -0.00023 A12 0.00060 -0.00214 -0.00478 -0.00525 -0.00053 A13 0.00037 -0.00166 0.04080 0.02508 0.00071 A14 -0.00124 -0.00028 -0.01522 0.00840 0.00023 D1 -0.00332 0.00086 0.02375 -0.04231 -0.00057 D2 -0.01445 0.01295 -0.01067 -0.08373 -0.00252 D3 -0.00066 -0.00208 -0.00924 -0.00020 -0.00053 D4 -0.00035 0.00093 -0.00376 0.00267 0.00278 D5 0.00122 -0.00224 -0.00545 0.01041 -0.00279 D6 -0.02681 -0.00790 -0.00001 -0.00798 0.00423 D7 0.05963 0.04004 0.03282 -0.05480 -0.01149 D8 -0.00564 0.03357 0.08167 -0.20972 -0.00244 D9 -0.00642 -0.00100 0.00480 0.00871 0.00230 D10 -0.01032 0.02457 -0.13345 -0.27377 0.00032 D11 -0.00146 0.00021 0.00459 -0.00061 -0.00085 D12 0.00280 0.00186 0.06888 0.04858 0.00265 D13 -0.00155 0.00245 0.00814 -0.03863 -0.00101 B6 B7 B8 B9 B10 B6 0.39395 B7 0.00140 0.38831 B8 0.00054 -0.00163 0.18388 B9 -0.00116 0.00265 -0.12856 0.40296 B10 0.00569 0.00489 0.00917 -0.05272 0.81186 B11 -0.00076 -0.00103 0.00412 -0.00396 0.00757 B12 -0.00104 0.00417 -0.00062 -0.06933 0.08258 B13 -0.00004 -0.00131 -0.00227 0.00200 0.00977 B14 -0.00468 -0.00007 -0.00493 0.00871 0.01566 B15 -0.00025 0.00022 0.00191 0.00760 -0.00287 A1 -0.00058 0.00238 -0.00214 -0.01303 0.01097 A2 -0.00278 0.00578 -0.00445 0.00448 0.00766 A3 0.01258 -0.02992 0.00050 -0.02281 0.00355 A4 -0.02028 0.00280 -0.00041 -0.00892 -0.00385 A5 0.00189 -0.00296 -0.00114 -0.00572 -0.00647 A6 0.00080 0.00021 -0.00022 0.00093 -0.01000 A7 -0.00194 0.00513 1.46569 -0.92910 0.04474 A8 0.00260 -0.01689 -1.45118 1.85174 -0.34273 A9 0.01417 0.00616 0.04491 0.91803 0.12695 A10 -0.00387 -0.00062 0.00678 0.02540 -0.00269 A11 0.00043 0.00377 0.00765 -0.01009 0.34168 A12 -0.00063 0.00068 -0.00255 0.00613 0.04475 A13 0.00245 -0.00007 0.00208 -0.02959 -0.03010 A14 -0.00029 -0.00035 -0.00132 -0.01831 0.01803 D1 0.00155 0.00093 0.00412 -0.04306 0.04944 D2 0.00255 0.00103 0.00494 0.00379 0.01144 D3 -0.00034 -0.00253 0.00332 -0.01897 0.00267 D4 0.00011 0.00136 0.00181 0.00922 -0.00042 D5 -0.00107 0.00338 0.00179 0.00155 -0.00398 D6 0.02067 0.00627 -0.18704 0.11762 0.12635 D7 -0.01357 -0.00561 0.18802 0.40913 -0.40519 D8 0.00208 0.00563 0.01961 0.12990 -0.21038 D9 0.00317 0.00040 -0.00679 0.00277 0.04828 D10 0.01141 0.00624 0.04272 0.50153 -0.03687 D11 -0.00056 -0.00031 0.01135 -0.01632 0.00442 D12 0.00154 0.00113 -0.00018 -0.03368 -0.04661 D13 0.00256 0.00030 0.00124 0.05007 -0.04251 B11 B12 B13 B14 B15 B11 0.39361 B12 0.00858 0.45260 B13 -0.00131 0.00902 0.38671 B14 -0.00866 0.02321 0.00251 0.36588 B15 -0.00043 0.00672 -0.00016 0.00322 0.37059 A1 0.00352 0.03775 -0.00228 0.00248 0.00015 A2 0.00504 -0.00981 -0.00114 0.00440 0.00135 A3 -0.00372 -0.13958 0.00227 -0.01517 -0.00984 A4 0.00446 0.01635 -0.00333 0.00192 -0.00058 A5 -0.00453 0.00604 -0.00238 -0.00141 0.00118 A6 0.00023 -0.00584 -0.00121 -0.00262 0.00255 A7 0.05407 0.04934 0.02378 -0.01289 0.00187 A8 -0.08537 -0.43056 -0.02092 -0.00038 0.02045 A9 0.03712 -0.13592 -0.01133 0.07949 0.02275 A10 0.00459 0.02449 -0.00166 0.00865 0.00287 A11 -0.00473 0.05398 -0.02287 0.02686 -0.03027 A12 0.00480 -0.03554 0.00241 -0.00053 -0.00370 A13 0.00615 0.04711 -0.00072 0.00503 -0.00879 A14 -0.00122 0.04466 0.00411 -0.01148 -0.00231 D1 0.00215 0.06276 0.00131 0.00208 0.00207 D2 -0.00082 0.07249 0.00109 -0.00343 0.00239 D3 -0.00350 0.00149 0.00194 -0.00318 -0.00239 D4 0.00020 0.01640 -0.00202 -0.00193 -0.00081 D5 0.01088 -0.00159 -0.00166 0.00131 0.00157 D6 -0.06681 0.04275 0.00237 0.03594 0.00349 D7 0.03206 -0.19316 0.00029 -0.05250 0.01444 D8 -0.00933 0.11368 -0.00522 -0.01020 0.03324 D9 -0.00862 -0.02486 0.00380 -0.00169 -0.00036 D10 0.03992 -0.00209 0.00159 0.04135 0.04363 D11 0.00489 0.00926 -0.00458 -0.00051 0.00227 D12 -0.00337 -0.01402 0.00420 0.00130 0.01402 D13 0.00425 -0.00452 -0.00339 -0.01190 -0.00167 A1 A2 A3 A4 A5 A1 0.27158 A2 0.07730 0.29937 A3 -0.13194 0.09643 1.33121 A4 0.00321 0.00964 -0.05292 0.26230 A5 -0.00032 0.00479 -0.00573 0.08814 0.25486 A6 -0.00040 0.02741 0.14651 -0.02216 0.00496 A7 0.02116 -0.00296 0.02555 0.01080 0.00167 A8 -0.27531 0.03940 0.81662 -0.05837 -0.05025 A9 -0.05042 -0.03829 0.01826 -0.00293 -0.00597 A10 0.00129 0.00717 0.02526 0.00164 0.01020 A11 0.00789 0.06426 0.40339 0.00155 -0.00190 A12 0.00615 0.00547 0.00095 0.00048 0.00232 A13 -0.00753 -0.01091 -0.00401 -0.00236 -0.00248 A14 -0.00138 0.00670 0.08430 -0.00272 -0.00509 D1 -0.00158 -0.07388 -0.16167 -0.00339 0.00679 D2 0.08782 -0.05054 -0.34053 -0.00301 -0.00005 D3 -0.00505 -0.00507 -0.00782 0.00709 -0.01810 D4 0.00443 0.00391 -0.01887 0.03072 -0.00177 D5 0.00124 -0.00018 0.00189 -0.00541 0.00353 D6 -0.02229 0.00749 0.02977 0.00217 -0.01189 D7 -0.05004 -0.08988 -0.14940 -0.06092 -0.00877 D8 0.07429 -0.13729 -0.88572 0.00543 0.01554 D9 -0.00932 0.00282 0.00574 0.00051 -0.00351 D10 -0.00202 -0.10111 -0.53623 0.00069 0.00924 D11 0.00343 0.00492 -0.01368 0.00133 0.00399 D12 -0.00869 -0.00221 0.02799 0.00040 0.00357 D13 0.00107 -0.01500 -0.14029 -0.00049 -0.00154 A6 A7 A8 A9 A10 A6 0.29900 A7 -0.00119 16.06772 A8 0.03646 -16.00109 20.93814 A9 -0.01566 -0.07241 3.61463 5.07720 A10 0.00296 0.00249 0.01263 0.09269 0.19071 A11 -0.01709 0.07106 -0.00680 0.86891 0.03076 A12 0.00124 -0.02414 0.02146 0.04384 -0.00912 A13 0.00194 0.04118 -0.09386 -0.28362 -0.00213 A14 -0.00242 0.00670 -0.05680 -0.00045 -0.00167 D1 -0.00723 -0.01345 -0.35593 -0.08239 -0.00048 D2 -0.00492 0.00925 -0.36847 0.04802 -0.00430 D3 -0.00209 -0.02188 0.06676 0.01022 -0.02255 D4 -0.00855 0.01458 -0.04996 -0.00439 -0.00182 D5 -0.02353 0.02068 0.02888 -0.00561 0.00147 D6 -0.00450 -1.79541 1.89521 -0.07955 0.11750 D7 0.01449 1.80825 0.35981 1.90627 -0.10267 D8 0.01131 0.27876 -0.19560 0.05057 0.00829 D9 -0.00108 -0.12799 0.17080 0.03624 0.01169 D10 -0.00487 0.07249 1.79715 2.41910 0.01424 D11 0.00162 -0.02988 0.01984 -0.04433 -0.03283 D12 0.00112 -0.01848 -0.04690 -0.33607 -0.00384 D13 0.00271 0.06090 0.07806 0.03043 0.00871 A11 A12 A13 A14 D1 A11 1.37968 A12 0.16927 0.29823 A13 -0.10383 0.00026 0.29145 A14 0.09815 -0.01794 0.07006 0.28822 D1 0.01732 -0.00117 0.00139 -0.00530 0.24092 D2 -0.10727 -0.00294 -0.00026 -0.01208 0.13053 D3 -0.02062 -0.00320 0.00176 0.00371 0.00438 D4 -0.00366 -0.00128 -0.00016 -0.00180 0.00154 D5 0.00012 -0.00042 0.00262 0.00133 0.00262 D6 0.09924 -0.01258 0.03792 -0.00583 -0.01411 D7 -0.57200 0.00267 -0.03420 -0.10083 -0.09607 D8 -0.88607 -0.04991 0.08827 -0.16175 0.07102 D9 0.00871 0.02101 -0.00209 -0.00216 0.00016 D10 -0.14731 -0.01033 -0.07579 -0.12333 -0.00779 D11 -0.00253 0.02284 0.00402 -0.00418 0.00153 D12 -0.16234 0.00058 0.00981 -0.07059 -0.00508 D13 -0.16693 0.00529 0.06161 -0.00031 -0.00205 D2 D3 D4 D5 D6 D2 0.27460 D3 0.00210 0.11162 D4 -0.01060 -0.00993 0.12093 D5 0.01913 -0.02428 -0.01857 0.10331 D6 -0.01279 0.00362 -0.00596 0.02237 3.66040 D7 0.12110 -0.05621 -0.05763 -0.01998 -3.68407 D8 0.32894 0.00450 0.01194 -0.02738 0.59508 D9 0.00243 0.01139 -0.00724 0.00321 0.37465 D10 0.16851 0.01688 -0.00061 -0.01159 0.12077 D11 -0.00023 -0.00349 -0.00102 -0.00426 0.04065 D12 -0.00912 -0.00138 0.00306 -0.00211 -0.01975 D13 0.02709 0.00192 0.00034 0.00212 0.02005 D7 D8 D9 D10 D11 D7 5.63748 D8 0.36867 1.81737 D9 -0.36938 -0.12368 0.26628 D10 1.30847 1.02739 0.03709 2.05146 D11 -0.02467 0.02293 0.01320 -0.05072 0.09743 D12 0.02112 0.07230 -0.00914 -0.08400 -0.00591 D13 0.15664 0.29098 0.00070 0.25002 -0.01139 D12 D13 D12 0.22048 D13 -0.08319 0.22882 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 117.87985 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05105 -0.00001 -0.00048 0.00050 0.00002 2.05107 B2 2.04866 0.00004 -0.00044 0.00053 0.00009 2.04875 B3 2.84949 -0.00004 -0.00003 -0.00004 -0.00007 2.84942 B4 2.48632 -0.00011 -0.00003 0.00000 -0.00003 2.48628 B5 2.02930 -0.00002 -0.00035 0.00024 -0.00011 2.02919 B6 2.02884 -0.00004 0.00021 -0.00031 -0.00010 2.02875 B7 2.03495 -0.00008 0.00000 -0.00020 -0.00019 2.03475 B8 7.78428 -0.00044 -0.00092 -0.00021 -0.00112 7.78316 B9 6.70070 0.00058 0.00052 0.00054 0.00105 6.70176 B10 2.48660 -0.00004 -0.00010 -0.00048 -0.00057 2.48602 B11 2.02989 -0.00023 0.00070 -0.00169 -0.00100 2.02889 B12 2.84909 0.00009 -0.00009 0.00011 0.00002 2.84911 B13 2.03485 -0.00004 -0.00004 -0.00004 -0.00008 2.03476 B14 2.05207 -0.00040 -0.00019 -0.00120 -0.00139 2.05068 B15 2.04891 -0.00004 0.00036 -0.00049 -0.00014 2.04877 A1 1.87936 0.00012 -0.00067 0.00079 0.00012 1.87949 A2 1.92714 0.00005 -0.00008 0.00025 0.00017 1.92731 A3 2.17630 -0.00012 0.00009 0.00071 0.00080 2.17711 A4 2.12492 0.00004 0.00010 0.00054 0.00064 2.12556 A5 2.12830 -0.00015 0.00010 -0.00152 -0.00141 2.12689 A6 2.01651 0.00001 -0.00002 -0.00007 -0.00010 2.01642 A7 1.55889 -0.00089 -0.00031 -0.00028 -0.00059 1.55830 A8 1.32328 0.00023 -0.00006 -0.00026 -0.00032 1.32296 A9 1.32370 -0.00009 -0.00009 0.00001 -0.00008 1.32362 A10 1.39672 0.00012 0.00014 0.00072 0.00086 1.39758 A11 2.17693 0.00005 0.00015 -0.00052 -0.00037 2.17656 A12 2.08874 0.00004 -0.00003 0.00055 0.00051 2.08925 A13 1.91431 0.00014 0.00012 0.00137 0.00149 1.91580 A14 1.92863 -0.00016 -0.00008 -0.00148 -0.00157 1.92707 D1 2.09164 0.00002 -0.00009 0.00009 0.00000 2.09164 D2 0.38711 -0.00010 0.00030 -0.00042 -0.00012 0.38700 D3 -0.03138 -0.00018 -0.00018 -0.00176 -0.00195 -0.03333 D4 3.10386 -0.00009 0.00016 -0.00194 -0.00178 3.10209 D5 3.09362 0.00018 0.00017 0.00272 0.00289 3.09650 D6 1.12829 0.00008 -0.00002 -0.00128 -0.00130 1.12699 D7 1.16534 -0.00024 -0.00006 -0.00135 -0.00141 1.16393 D8 -0.90948 0.00014 0.00013 -0.00007 0.00006 -0.90942 D9 1.29985 -0.00007 -0.00023 -0.00062 -0.00085 1.29900 D10 1.16300 0.00005 0.00002 0.00149 0.00151 1.16451 D11 -1.93036 0.00000 0.00018 0.00113 0.00131 -1.92906 D12 -3.82378 -0.00023 -0.00005 -0.00180 -0.00185 -3.82564 D13 0.38752 0.00011 -0.00020 -0.00014 -0.00034 0.38718 Item Value Threshold Pt 91 Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.002886 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in energy=-4.108221D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085381( 1) 3 3 H 1 1.084153( 2) 2 107.687( 16) 4 4 C 1 1.507849( 3) 3 110.427( 17) 2 119.842( 30) 0 5 5 C 4 1.315685( 4) 1 124.739( 18) 3 22.173( 31) 0 6 6 H 5 1.073803( 5) 4 121.786( 19) 1 -1.910( 32) 0 7 7 H 5 1.073567( 6) 4 121.862( 20) 1 177.736( 33) 0 8 8 H 4 1.076744( 7) 1 115.532( 21) 5 177.417( 34) 0 9 9 H 5 4.118671( 8) 4 89.284( 22) 1 64.572( 35) 0 10 10 C 5 3.546418( 9) 4 75.800( 23) 1 66.688( 36) 0 11 11 C 10 1.315547( 10) 5 75.838( 24) 4 -52.106( 37) 0 12 12 H 10 1.073641( 11) 5 80.075( 25) 4 74.427( 38) 0 13 13 C 11 1.507684( 12) 10 124.708( 26) 5 66.721( 39) 0 14 14 H 11 1.076751( 13) 10 119.705( 27) 5 -110.527( 40) 0 15 15 H 13 1.085174( 14) 11 109.767( 28) 10 -219.193( 41) 0 16 16 H 13 1.084163( 15) 11 110.413( 29) 10 22.184( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085381 3 1 0 1.032907 0.000000 -0.329379 4 6 0 -0.715001 1.225665 -0.510028 5 6 0 -0.336959 1.935134 -1.551549 6 1 0 0.550800 1.696374 -2.106465 7 1 0 -0.901605 2.780555 -1.896489 8 1 0 -1.618175 1.487906 0.014265 9 1 0 -1.065898 -1.319464 -3.968094 10 6 0 -1.302314 -1.186753 -2.929586 11 6 0 -0.451810 -1.504366 -1.977522 12 1 0 -2.269025 -0.774770 -2.709484 13 6 0 -0.697411 -1.300744 -0.503978 14 1 0 0.514803 -1.901922 -2.236369 15 1 0 -0.307415 -2.146244 0.053368 16 1 0 -1.760839 -1.235245 -0.303380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085381 0.000000 3 H 1.084153 1.751697 0.000000 4 C 1.507849 2.135137 2.142445 0.000000 5 C 2.503116 3.288112 2.667391 1.315685 0.000000 6 H 2.760120 3.656357 2.503627 2.091035 1.073803 7 H 3.484401 4.175635 3.732246 2.091598 1.073567 8 H 2.198308 2.445331 3.059443 1.076744 2.072028 9 H 4.315425 5.330547 4.402978 4.308019 4.118671 10 C 3.418608 4.384560 3.690897 3.466837 3.546418 11 C 2.525439 3.442183 2.680275 3.110607 3.467680 12 H 3.618017 4.488847 4.143420 3.354749 3.523816 13 C 1.559587 2.168958 2.171732 2.526477 3.420269 14 H 2.980549 3.862169 2.742690 3.778157 3.989671 15 H 2.168805 2.401232 2.559164 3.442863 4.385690 16 H 2.172193 2.560281 3.054754 2.681895 3.692785 6 7 8 9 10 6 H 0.000000 7 H 1.824560 0.000000 8 H 3.040626 2.415657 0.000000 9 H 3.895466 4.596596 4.903623 0.000000 10 C 3.524767 4.119150 3.989966 1.073314 0.000000 11 C 3.356574 4.309227 3.779063 2.091332 1.315547 12 H 3.797578 3.895015 3.600295 1.824364 1.073641 13 C 3.620595 4.317151 2.982106 3.483709 2.502494 14 H 3.600820 4.903807 4.594114 2.415936 2.072181 15 H 4.490782 5.331825 3.863505 4.175047 3.287623 16 H 4.145984 4.404876 2.745324 3.730973 2.666375 11 12 13 14 15 11 C 0.000000 12 H 2.090539 0.000000 13 C 1.507684 2.758782 0.000000 14 H 1.076751 3.040397 2.198194 0.000000 15 H 2.134800 3.655436 1.085174 2.445124 0.000000 16 H 2.142133 2.501925 1.084163 3.059322 1.752036 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6867 H2-C1-C4=109.7702 H3-C1-C4=110.4266 C1-C4-C5=124.7389 C4-C5-H6=121.7856 C4-C5-H7=121.8616 H6-C5-H7=116.3519 C1-C4-H8=115.5322 C5-C4-H8=119.6792 C4-C5-H9= 89.2839 H6-C5-H9= 70.574 H7-C5-H9=109.918 C4-C5-C10= 75.8003 H6-C5-C10= 80.1253 H7-C5-C10=115.1635 H9-C5-C10= 13.6452 C5-C10-C11= 75.8381 C5-C10-H12= 80.0753 C11-C10-H12=121.7622 C10-C11-C13=124.7079 C10-C11-H14=119.7053 C13-C11-H14=115.5345 C11-C13-H15=109.7673 C11-C13-H16=110.4127 H15-C13-H16=107.7313 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737194 1.140876 0.250770 2 1 0 1.198865 2.085472 -0.018765 3 1 0 0.745163 1.067143 1.332384 4 6 0 1.513007 0.001341 -0.360114 5 6 0 1.758168 -1.144521 0.238155 6 1 0 1.436041 -1.337653 1.244130 7 1 0 2.285971 -1.939295 -0.254090 8 1 0 1.840883 0.154140 -1.374278 9 1 0 -2.282529 -1.942005 0.253348 10 6 0 -1.756096 -1.146302 -0.238311 11 6 0 -1.513027 -0.000331 0.360296 12 1 0 -1.432909 -1.338318 -1.243987 13 6 0 -0.739499 1.140365 -0.250916 14 1 0 -1.839816 0.151491 1.374965 15 1 0 -1.202061 2.084027 0.019529 16 1 0 -0.748091 1.066430 -1.332521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9725893 2.7426128 2.0002231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3330968268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690073750 A.U. after 12 cycles Convg = 0.8716D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273826 0.000061097 -0.000311487 2 1 -0.000036489 0.000046005 -0.000028498 3 1 0.000029514 0.000010616 -0.000127132 4 6 0.000019325 0.000246197 0.000190333 5 6 0.000400571 0.001204064 0.000953969 6 1 0.000043403 0.000120737 0.000051827 7 1 0.000058250 0.000120853 0.000118562 8 1 -0.000059342 -0.000082987 -0.000029388 9 1 0.000012679 -0.000147893 -0.000199622 10 6 -0.000245421 -0.001523544 -0.000304298 11 6 0.000083672 -0.000323754 -0.000054968 12 1 -0.000194704 -0.000146040 -0.000066623 13 6 -0.000367786 0.000421509 -0.000257652 14 1 0.000009477 -0.000001158 0.000008165 15 1 0.000007613 -0.000085034 0.000050277 16 1 -0.000034586 0.000079333 0.000006535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523544 RMS 0.000353210 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000028( 1) 3 H 1 0.000067( 2) 2 0.000075( 16) 4 C 1 -0.000127( 3) 3 -0.000071( 17) 2 -0.000090( 30) 0 5 C 4 -0.000459( 4) 1 -0.001646( 18) 3 -0.000160( 31) 0 6 H 5 -0.000018( 5) 4 0.000110( 19) 1 -0.000218( 32) 0 7 H 5 0.000026( 6) 4 -0.000062( 20) 1 0.000301( 33) 0 8 H 4 0.000015( 7) 1 -0.000081( 21) 5 -0.000179( 34) 0 9 H 5 0.000232( 8) 4 0.000660( 22) 1 -0.000244( 35) 0 10 C 5 0.001832( 9) 4 -0.001501( 23) 1 0.000152( 36) 0 11 C 10 -0.000396( 10) 5 -0.000859( 24) 4 0.001675( 37) 0 12 H 10 0.000106( 11) 5 0.000465( 25) 4 0.000013( 38) 0 13 C 11 -0.000076( 12) 10 -0.001609( 26) 5 -0.000695( 39) 0 14 H 11 0.000007( 13) 10 0.000021( 27) 5 0.000004( 40) 0 15 H 13 0.000095( 14) 11 0.000009( 28) 10 -0.000055( 41) 0 16 H 13 0.000040( 15) 11 0.000019( 29) 10 -0.000147( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001831969 RMS 0.000624905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 91 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36724 B2 0.00469 0.36907 B3 0.01021 0.00637 0.46351 B4 0.01101 -0.01015 0.09876 0.79620 B5 0.00034 -0.00113 0.00047 -0.00081 0.39449 B6 0.00106 -0.00031 0.00614 0.00981 0.00313 B7 0.00091 -0.00065 0.00445 0.00331 0.00001 B8 -0.00399 -0.00101 0.00476 0.00110 -0.00299 B9 0.01789 0.01224 -0.05684 -0.05566 -0.00627 B10 -0.00653 -0.00161 -0.03078 -0.00667 0.00043 B11 0.00074 0.00081 -0.00125 -0.00233 -0.00208 B12 -0.00584 0.00516 0.03273 -0.02166 -0.00036 B13 0.00030 -0.00070 -0.00458 0.00087 -0.00063 B14 0.00628 0.00230 -0.01631 -0.01032 -0.00278 B15 0.00024 -0.00068 0.00582 -0.00530 0.00089 A1 0.00516 0.02270 -0.04419 -0.04060 0.00000 A2 -0.01069 0.00901 0.00464 0.00773 0.00203 A3 0.03089 -0.02781 0.12423 0.26758 -0.01952 A4 0.00077 -0.00197 -0.01720 0.00639 -0.00067 A5 0.00179 -0.00141 0.00778 0.01248 -0.02063 A6 -0.00180 0.00378 0.04133 -0.04024 -0.00567 A7 -0.02000 0.02439 -0.04807 -0.00536 -0.01552 A8 0.09295 -0.02217 -0.02670 0.09014 0.00389 A9 0.00043 0.02484 -0.36257 -0.31188 -0.00115 A10 0.00511 0.00545 0.01151 0.00203 0.00095 A11 -0.00360 -0.01497 -0.14220 -0.01509 -0.00023 A12 0.00108 -0.00217 -0.00438 -0.00559 -0.00022 A13 0.00133 -0.00164 0.04075 0.02270 0.00126 A14 -0.00225 -0.00035 -0.01440 0.01244 -0.00029 D1 -0.00321 0.00092 0.02295 -0.04420 -0.00057 D2 -0.01412 0.01281 -0.00867 -0.08046 -0.00216 D3 -0.00153 -0.00214 -0.00858 0.00321 -0.00098 D4 -0.00088 0.00082 -0.00241 0.00667 0.00258 D5 0.00260 -0.00215 -0.00643 0.00517 -0.00207 D6 -0.02026 -0.00840 0.00806 -0.00717 0.00869 D7 0.05250 0.03995 0.03278 -0.03792 -0.01565 D8 -0.00449 0.03339 0.08435 -0.20699 -0.00156 D9 -0.00677 -0.00096 0.00417 0.00827 0.00204 D10 -0.00913 0.02520 -0.14198 -0.29390 0.00032 D11 -0.00150 0.00024 0.00421 -0.00129 -0.00091 D12 0.00155 0.00184 0.06901 0.05182 0.00194 D13 -0.00031 0.00253 0.00715 -0.04358 -0.00037 B6 B7 B8 B9 B10 B6 0.39391 B7 0.00135 0.38827 B8 -0.00040 -0.00287 0.16486 B9 0.00002 0.00436 -0.10723 0.38156 B10 0.00495 0.00379 -0.00336 -0.04095 0.80569 B11 -0.00017 0.00005 0.01024 -0.00541 0.00669 B12 -0.00117 0.00392 -0.00173 -0.06952 0.08316 B13 -0.00016 -0.00149 -0.00452 0.00425 0.00853 B14 -0.00464 0.00018 -0.00766 0.01513 0.01081 B15 -0.00007 0.00054 0.00408 0.00656 -0.00270 A1 -0.00031 0.00277 0.00264 -0.01777 0.01355 A2 -0.00301 0.00537 -0.00713 0.00561 0.00760 A3 0.01226 -0.03038 -0.00522 -0.01702 0.00035 A4 -0.02021 0.00291 0.00061 -0.00972 -0.00349 A5 0.00216 -0.00242 0.00099 -0.00494 -0.00793 A6 0.00061 -0.00011 -0.00263 0.00233 -0.01041 A7 -0.00942 -0.00398 1.30090 -0.73160 -0.07533 A8 0.01184 -0.00471 -1.26375 1.64150 -0.21922 A9 0.01133 0.00133 0.00721 0.94149 0.11919 A10 -0.00290 0.00092 0.02162 0.01334 0.00293 A11 -0.00025 0.00259 -0.00071 -0.00571 0.34071 A12 -0.00049 0.00087 0.00031 0.00290 0.04666 A13 0.00250 -0.00010 0.00463 -0.03400 -0.02701 A14 -0.00012 0.00003 -0.00117 -0.01551 0.01544 D1 0.00134 0.00056 0.00149 -0.04170 0.04914 D2 0.00311 0.00194 0.01321 -0.00248 0.01415 D3 -0.00021 -0.00222 0.00329 -0.01644 0.00039 D4 0.00045 0.00199 0.00529 0.00851 -0.00103 D5 -0.00125 0.00292 0.00211 -0.00261 -0.00032 D6 0.02326 0.00993 -0.13895 0.06787 0.15423 D7 -0.01401 -0.00556 0.16773 0.44270 -0.42837 D8 0.00288 0.00685 0.03271 0.11819 -0.20445 D9 0.00298 0.00011 -0.01010 0.00591 0.04661 D10 0.00916 0.00230 0.01476 0.51608 -0.04004 D11 -0.00067 -0.00048 0.00983 -0.01523 0.00397 D12 0.00150 0.00121 -0.00322 -0.02814 -0.05055 D13 0.00236 -0.00017 0.00106 0.04662 -0.03933 B11 B12 B13 B14 B15 B11 0.40327 B12 0.00584 0.45336 B13 -0.00116 0.00904 0.38647 B14 -0.00056 0.02113 0.00183 0.36995 B15 0.00186 0.00605 -0.00005 0.00538 0.37111 A1 0.00331 0.03768 -0.00178 0.00400 -0.00005 A2 0.00186 -0.00889 -0.00125 0.00151 0.00061 A3 -0.00322 -0.13956 0.00166 -0.01683 -0.00953 A4 0.00486 0.01622 -0.00325 0.00253 -0.00050 A5 0.00157 0.00436 -0.00246 0.00310 0.00268 A6 -0.00179 -0.00524 -0.00136 -0.00470 0.00210 A7 0.13435 0.03242 0.00301 -0.01973 0.02766 A8 -0.14579 -0.41954 0.00119 0.02654 -0.00096 A9 0.00883 -0.12738 -0.01379 0.04902 0.01669 A10 0.00964 0.02275 -0.00039 0.01688 0.00370 A11 -0.01277 0.05634 -0.02333 0.01901 -0.03207 A12 0.00382 -0.03536 0.00275 -0.00016 -0.00404 A13 0.00199 0.04815 -0.00025 0.00333 -0.00993 A14 0.00509 0.04297 0.00381 -0.00752 -0.00069 D1 -0.00039 0.06351 0.00117 -0.00040 0.00150 D2 0.00298 0.07125 0.00175 0.00176 0.00310 D3 0.00186 0.00006 0.00167 0.00013 -0.00102 D4 0.00592 0.01479 -0.00195 0.00281 0.00055 D5 0.00261 0.00060 -0.00122 -0.00370 -0.00056 D6 -0.07330 0.04318 0.00760 0.04843 0.00031 D7 0.06183 -0.20054 -0.00324 -0.04101 0.02272 D8 -0.00716 0.11275 -0.00399 -0.00436 0.03338 D9 -0.00878 -0.02473 0.00347 -0.00292 -0.00030 D10 0.01283 0.00587 0.00006 0.01497 0.03757 D11 0.00407 0.00952 -0.00469 -0.00154 0.00211 D12 0.00220 -0.01542 0.00362 0.00370 0.01554 D13 -0.00350 -0.00245 -0.00302 -0.01676 -0.00366 A1 A2 A3 A4 A5 A1 0.27053 A2 0.07751 0.30040 A3 -0.13065 0.09609 1.32965 A4 0.00304 0.00952 -0.05270 0.26229 A5 -0.00007 0.00274 -0.00587 0.08845 0.25858 A6 -0.00012 0.02805 0.14611 -0.02221 0.00360 A7 0.06568 -0.03565 -0.02721 0.02140 0.03592 A8 -0.32240 0.06584 0.87304 -0.06846 -0.07120 A9 -0.04558 -0.02956 0.01160 -0.00347 -0.02532 A10 -0.00131 0.00584 0.02858 0.00147 0.01427 A11 0.00876 0.06681 0.40212 0.00132 -0.00722 A12 0.00543 0.00590 0.00182 0.00032 0.00196 A13 -0.00855 -0.00939 -0.00285 -0.00271 -0.00471 A14 -0.00069 0.00451 0.08361 -0.00232 -0.00140 D1 -0.00131 -0.07307 -0.16206 -0.00347 0.00511 D2 0.08649 -0.05162 -0.33879 -0.00304 0.00280 D3 -0.00443 -0.00694 -0.00845 0.00743 -0.01498 D4 0.00434 0.00202 -0.01862 0.03097 0.00182 D5 0.00023 0.00271 0.00293 -0.00595 -0.00126 D6 -0.03334 0.01115 0.04321 0.00016 -0.01202 D7 -0.04228 -0.10081 -0.15820 -0.05835 0.00704 D8 0.07173 -0.13766 -0.88252 0.00514 0.01780 D9 -0.00863 0.00278 0.00489 0.00061 -0.00386 D10 0.00087 -0.09251 -0.54046 -0.00010 -0.00867 D11 0.00367 0.00516 -0.01398 0.00133 0.00339 D12 -0.00740 -0.00423 0.02654 0.00085 0.00658 D13 0.00021 -0.01231 -0.13944 -0.00098 -0.00607 A6 A7 A8 A9 A10 A6 0.29936 A7 -0.02858 14.70302 A8 0.06020 -14.37682 19.09072 A9 -0.01073 -0.49367 3.98643 5.14292 A10 0.00248 0.15410 -0.13370 0.08794 0.18744 A11 -0.01557 -0.02646 0.07561 0.88964 0.02821 A12 0.00162 0.00047 -0.00669 0.04972 -0.01140 A13 0.00306 0.05541 -0.11892 -0.26697 -0.00693 A14 -0.00393 0.02286 -0.05829 -0.02227 0.00359 D1 -0.00675 -0.04409 -0.33008 -0.07582 -0.00129 D2 -0.00542 0.09603 -0.45002 0.04197 -0.00529 D3 -0.00338 -0.00962 0.06702 -0.00843 -0.01801 D4 -0.00976 0.06066 -0.08421 -0.02126 0.00125 D5 -0.02153 0.00431 0.02581 0.02340 -0.00568 D6 -0.00057 -1.35764 1.42121 -0.01547 0.08758 D7 0.00634 1.68678 0.55964 1.78531 -0.06720 D8 0.01144 0.40717 -0.32469 0.05435 0.00347 D9 -0.00121 -0.15954 0.20343 0.03394 0.01324 D10 0.00025 -0.25414 2.07284 2.48906 0.00555 D11 0.00174 -0.04610 0.03480 -0.04278 -0.03276 D12 -0.00037 -0.03407 -0.01698 -0.35804 0.00241 D13 0.00457 0.04117 0.07977 0.05722 0.00224 A11 A12 A13 A14 D1 A11 1.38591 A12 0.17058 0.29780 A13 -0.09963 -0.00010 0.29207 A14 0.09235 -0.01800 0.06822 0.29170 D1 0.01930 -0.00076 0.00272 -0.00713 0.24155 D2 -0.10959 -0.00422 -0.00323 -0.00861 0.12979 D3 -0.02557 -0.00322 0.00023 0.00664 0.00282 D4 -0.00844 -0.00184 -0.00258 0.00191 0.00002 D5 0.00779 -0.00043 0.00493 -0.00314 0.00504 D6 0.11207 -0.01985 0.02891 -0.00129 -0.01010 D7 -0.60235 0.00559 -0.03816 -0.08796 -0.10563 D8 -0.88621 -0.05191 0.08468 -0.15836 0.07096 D9 0.00838 0.02151 -0.00129 -0.00280 0.00006 D10 -0.12630 -0.00593 -0.06169 -0.14285 -0.00114 D11 -0.00199 0.02308 0.00460 -0.00489 0.00170 D12 -0.16791 0.00101 0.00890 -0.06806 -0.00683 D13 -0.15980 0.00536 0.06387 -0.00458 0.00020 D2 D3 D4 D5 D6 D2 0.27459 D3 0.00508 0.11408 D4 -0.00831 -0.00678 0.12431 D5 0.01445 -0.02804 -0.02343 0.10905 D6 -0.02871 0.00782 -0.00946 0.01526 3.54576 D7 0.14283 -0.04556 -0.04027 -0.03596 -3.61481 D8 0.32679 0.00746 0.01330 -0.03208 0.56691 D9 0.00319 0.01082 -0.00736 0.00412 0.38207 D10 0.16063 0.00025 -0.01671 0.01421 0.16356 D11 -0.00030 -0.00409 -0.00151 -0.00331 0.04347 D12 -0.00525 0.00073 0.00631 -0.00528 -0.00852 D13 0.02282 -0.00167 -0.00421 0.00761 0.01445 D7 D8 D9 D10 D11 D7 5.66225 D8 0.39539 1.81185 D9 -0.37536 -0.12208 0.26583 D10 1.20658 1.02683 0.03602 2.12229 D11 -0.02891 0.02325 0.01307 -0.04888 0.09746 D12 0.02705 0.07691 -0.01015 -0.10270 -0.00667 D13 0.14087 0.28681 0.00149 0.27399 -0.01053 D12 D13 D12 0.22181 D13 -0.08630 0.23406 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.40450 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05107 -0.00006 0.00004 -0.00020 -0.00016 2.05091 B2 2.04875 -0.00001 0.00002 -0.00006 -0.00003 2.04872 B3 2.84942 0.00000 0.00001 -0.00001 0.00001 2.84943 B4 2.48628 0.00000 0.00001 -0.00002 -0.00001 2.48627 B5 2.02919 -0.00002 0.00005 -0.00007 -0.00002 2.02917 B6 2.02875 0.00001 0.00000 0.00003 0.00002 2.02877 B7 2.03475 0.00000 0.00003 -0.00004 -0.00001 2.03475 B8 7.78316 -0.00004 0.00051 -0.00088 -0.00038 7.78278 B9 6.70176 0.00009 -0.00002 0.00020 0.00018 6.70194 B10 2.48602 0.00000 0.00011 -0.00003 0.00007 2.48610 B11 2.02889 0.00022 0.00011 0.00036 0.00047 2.02936 B12 2.84911 -0.00001 0.00000 -0.00007 -0.00007 2.84905 B13 2.03476 -0.00001 0.00002 -0.00006 -0.00004 2.03472 B14 2.05068 0.00012 0.00026 -0.00001 0.00025 2.05093 B15 2.04877 0.00006 -0.00001 0.00014 0.00013 2.04890 A1 1.87949 0.00001 0.00003 0.00007 0.00010 1.87959 A2 1.92731 -0.00004 -0.00002 -0.00024 -0.00026 1.92705 A3 2.17711 -0.00002 -0.00014 -0.00005 -0.00019 2.17691 A4 2.12556 0.00002 -0.00012 0.00009 -0.00003 2.12553 A5 2.12689 0.00005 0.00024 0.00010 0.00034 2.12722 A6 2.01642 -0.00002 0.00002 -0.00002 0.00000 2.01642 A7 1.55830 -0.00002 0.00008 0.00002 0.00011 1.55841 A8 1.32296 0.00004 0.00002 0.00006 0.00009 1.32305 A9 1.32362 -0.00005 -0.00001 -0.00015 -0.00016 1.32346 A10 1.39758 0.00008 -0.00014 0.00081 0.00066 1.39824 A11 2.17656 0.00000 0.00005 0.00009 0.00015 2.17671 A12 2.08925 -0.00001 -0.00009 0.00012 0.00003 2.08928 A13 1.91580 -0.00003 -0.00027 0.00005 -0.00023 1.91557 A14 1.92707 0.00005 0.00028 -0.00002 0.00026 1.92732 D1 2.09164 -0.00004 0.00001 -0.00032 -0.00031 2.09133 D2 0.38700 0.00004 -0.00005 0.00042 0.00037 0.38737 D3 -0.03333 0.00006 0.00035 0.00051 0.00086 -0.03247 D4 3.10209 0.00007 0.00030 0.00045 0.00075 3.10284 D5 3.09650 -0.00006 -0.00051 0.00023 -0.00028 3.09623 D6 1.12699 0.00006 0.00023 0.00021 0.00044 1.12743 D7 1.16393 0.00003 0.00026 0.00010 0.00036 1.16429 D8 -0.90942 0.00002 -0.00002 0.00000 -0.00003 -0.90945 D9 1.29900 -0.00002 0.00017 -0.00040 -0.00023 1.29877 D10 1.16451 -0.00007 -0.00026 -0.00005 -0.00030 1.16420 D11 -1.92906 -0.00001 -0.00024 0.00009 -0.00015 -1.92920 D12 -3.82564 0.00003 0.00028 -0.00031 -0.00002 -3.82566 D13 0.38718 -0.00004 0.00003 -0.00021 -0.00018 0.38701 Item Value Threshold Pt 91 Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000862 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in energy=-3.535321D-07 Optimization completed. -- Optimized point # 91 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0853 -DE/DX = 0.0 ! ! B2 1.0841 -DE/DX = 0.0001 ! ! B3 1.5079 -DE/DX = -0.0001 ! ! B4 1.3157 -DE/DX = -0.0005 ! ! B5 1.0738 -DE/DX = 0.0 ! ! B6 1.0736 -DE/DX = 0.0 ! ! B7 1.0767 -DE/DX = 0.0 ! ! B8 4.1185 -DE/DX = 0.0002 ! ! B9 3.5465 -DE/DX = 0.0018 ! ! B10 1.3156 -DE/DX = -0.0004 ! ! B11 1.0739 -DE/DX = 0.0001 ! ! B12 1.5076 -DE/DX = -0.0001 ! ! B13 1.0767 -DE/DX = 0.0 ! ! B14 1.0853 -DE/DX = 0.0001 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.6925 -DE/DX = 0.0001 ! ! A2 110.4118 -DE/DX = -0.0001 ! ! A3 124.7278 -DE/DX = -0.0016 ! ! A4 121.7837 -DE/DX = 0.0001 ! ! A5 121.8809 -DE/DX = -0.0001 ! ! A6 115.5321 -DE/DX = -0.0001 ! ! A7 89.29 -DE/DX = 0.0007 ! ! A8 75.8053 -DE/DX = -0.0015 ! ! A9 75.8289 -DE/DX = -0.0009 ! ! A10 80.1134 -DE/DX = 0.0005 ! ! A11 124.7162 -DE/DX = -0.0016 ! ! A12 119.7071 -DE/DX = 0.0 ! ! A13 109.7544 -DE/DX = 0.0 ! ! A14 110.4275 -DE/DX = 0.0 ! ! D1 119.8244 -DE/DX = -0.0001 ! ! D2 22.1945 -DE/DX = -0.0002 ! ! D3 -1.8603 -DE/DX = -0.0002 ! ! D4 177.7796 -DE/DX = 0.0003 ! ! D5 177.4007 -DE/DX = -0.0002 ! ! D6 64.597 -DE/DX = -0.0002 ! ! D7 66.7089 -DE/DX = 0.0002 ! ! D8 -52.1078 -DE/DX = 0.0017 ! ! D9 74.4141 -DE/DX = 0.0 ! ! D10 66.7039 -DE/DX = -0.0007 ! ! D11 -110.5351 -DE/DX = 0.0 ! ! D12 -219.1942 -DE/DX = -0.0001 ! ! D13 22.1738 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.10485 NET REACTION COORDINATE UP TO THIS POINT = 9.02810 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085062( 1) 3 3 H 1 1.086423( 2) 2 108.206( 16) 4 4 C 1 1.508387( 3) 3 110.303( 17) 2 119.663( 30) 0 5 5 C 4 1.315784( 4) 1 124.704( 18) 3 21.667( 31) 0 6 6 H 5 1.074929( 5) 4 121.803( 19) 1 -1.506( 32) 0 7 7 H 5 1.072983( 6) 4 121.950( 20) 1 177.965( 33) 0 8 8 H 4 1.076976( 7) 1 115.480( 21) 5 177.219( 34) 0 9 9 H 5 4.141069( 8) 4 89.080( 22) 1 64.734( 35) 0 10 10 C 5 3.562711( 9) 4 75.526( 23) 1 66.837( 36) 0 11 11 C 10 1.316168( 10) 5 75.540( 24) 4 -52.181( 37) 0 12 12 H 10 1.082984( 11) 5 80.486( 25) 4 74.490( 38) 0 13 13 C 11 1.507490( 12) 10 124.659( 26) 5 66.730( 39) 0 14 14 H 11 1.076052( 13) 10 119.678( 27) 5 -110.634( 40) 0 15 15 H 13 1.094477( 14) 11 109.560( 28) 10 -219.513( 41) 0 16 16 H 13 1.085023( 15) 11 110.646( 29) 10 21.812( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085062 3 1 0 1.032036 0.000000 -0.339436 4 6 0 -0.715921 1.229286 -0.501543 5 6 0 -0.338200 1.945249 -1.538853 6 1 0 0.546691 1.706038 -2.100296 7 1 0 -0.899520 2.794842 -1.877090 8 1 0 -1.620581 1.485251 0.023767 9 1 0 -1.087903 -1.315912 -3.978367 10 6 0 -1.321285 -1.184837 -2.927742 11 6 0 -0.465892 -1.500574 -1.978579 12 1 0 -2.297910 -0.773116 -2.705158 13 6 0 -0.706581 -1.295423 -0.504636 14 1 0 0.498676 -1.898558 -2.241458 15 1 0 -0.313997 -2.151237 0.053343 16 1 0 -1.769117 -1.224012 -0.296806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085062 0.000000 3 H 1.086423 1.759060 0.000000 4 C 1.508387 2.130962 2.143077 0.000000 5 C 2.503286 3.283794 2.664609 1.315784 0.000000 6 H 2.760558 3.654578 2.499351 2.092246 1.074929 7 H 3.484788 4.170686 3.729133 2.092082 1.072983 8 H 2.198367 2.441024 3.061742 1.076976 2.073133 9 H 4.329268 5.343544 4.412209 4.324894 4.141069 10 C 3.423640 4.387736 3.693412 3.475759 3.562711 11 C 2.526569 3.443061 2.679982 3.113886 3.476113 12 H 3.632627 4.499319 4.157270 3.371680 3.548273 13 C 1.559499 2.168990 2.174443 2.524729 3.421588 14 H 2.979486 3.862504 2.739833 3.779677 3.996107 15 H 2.174686 2.406420 2.567859 3.449257 4.395096 16 H 2.171652 2.556861 3.057201 2.677649 3.692481 6 7 8 9 10 6 H 0.000000 7 H 1.823963 0.000000 8 H 3.042607 2.418309 0.000000 9 H 3.915512 4.620514 4.913993 0.000000 10 C 3.539939 4.137585 3.991285 1.084186 0.000000 11 C 3.364893 4.318441 3.775956 2.102416 1.316168 12 H 3.821495 3.920653 3.606387 1.838424 1.082984 13 C 3.622926 4.318695 2.974349 3.494658 2.502306 14 H 3.607679 4.910776 4.590496 2.423544 2.071869 15 H 4.500835 5.341639 3.864205 4.189437 3.291721 16 H 4.147377 4.405075 2.732203 3.745182 2.669066 11 12 13 14 15 11 C 0.000000 12 H 2.100810 0.000000 13 C 1.507490 2.765399 0.000000 14 H 1.076052 3.050005 2.198401 0.000000 15 H 2.138958 3.666668 1.094477 2.447528 0.000000 16 H 2.145516 2.506609 1.085023 3.062608 1.760603 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.206 H2-C1-C4=109.4207 H3-C1-C4=110.3028 C1-C4-C5=124.7036 C4-C5-H6=121.8026 C4-C5-H7=121.9505 H6-C5-H7=116.245 C1-C4-H8=115.4801 C5-C4-H8=119.7586 C4-C5-H9= 89.0797 H6-C5-H9= 70.4938 H7-C5-H9=110.0687 C4-C5-C10= 75.5262 H6-C5-C10= 80.0973 H7-C5-C10=115.3668 H9-C5-C10= 13.712 C5-C10-C11= 75.5396 C5-C10-H12= 80.4857 C11-C10-H12=121.9424 C10-C11-C13=124.6593 C10-C11-H14=119.678 C13-C11-H14=115.6146 C11-C13-H15=109.5595 C11-C13-H16=110.6459 H15-C13-H16=107.7626 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739434 1.139062 -0.252277 2 1 0 -1.203848 2.080514 0.022216 3 1 0 -0.747495 1.059779 -1.335773 4 6 0 -1.514279 -0.000212 0.361649 5 6 0 -1.764690 -1.144591 -0.237498 6 1 0 -1.442617 -1.339223 -1.244405 7 1 0 -2.293915 -1.938566 0.253234 8 1 0 -1.832885 0.151385 1.379188 9 1 0 2.298085 -1.945739 -0.259254 10 6 0 1.766236 -1.141994 0.237326 11 6 0 1.514364 0.002436 -0.361956 12 1 0 1.449038 -1.338362 1.254026 13 6 0 0.736381 1.138516 0.251714 14 1 0 1.838355 0.155127 -1.376650 15 1 0 1.202170 2.090767 -0.020566 16 1 0 0.741640 1.065020 1.334232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9783796 2.7274847 1.9945590 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0871789954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689930069 A.U. after 12 cycles Convg = 0.9225D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372715 0.000690411 -0.001622250 2 1 0.000950124 -0.000462645 0.000067237 3 1 -0.001430269 -0.000197563 0.001155296 4 6 0.000063269 0.000062066 -0.000527906 5 6 0.001045277 0.000653829 0.000525425 6 1 -0.000361284 0.000407697 0.000815623 7 1 -0.000403417 0.000323492 -0.000006800 8 1 0.000314966 0.000252033 0.000088151 9 1 -0.001469766 0.000508712 0.007537670 10 6 -0.004202684 0.000001915 -0.006146213 11 6 -0.001685649 0.000417626 -0.000859926 12 1 0.006119595 -0.002568296 -0.001114429 13 6 0.002051806 -0.004594253 0.003371265 14 1 0.000492196 0.000058750 0.000019463 15 1 -0.002484735 0.004753100 -0.002872413 16 1 0.000627857 -0.000306874 -0.000430194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007537670 RMS 0.002280379 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000067( 1) 3 H 1 -0.001720( 2) 2 -0.001948( 16) 4 C 1 -0.000209( 3) 3 -0.000208( 17) 2 0.000901( 30) 0 5 C 4 -0.000927( 4) 1 -0.001011( 18) 3 -0.000237( 31) 0 6 H 5 -0.000814( 5) 4 -0.000229( 19) 1 -0.000924( 32) 0 7 H 5 0.000469( 6) 4 -0.000437( 20) 1 -0.000047( 33) 0 8 H 4 -0.000162( 7) 1 0.000217( 21) 5 0.000670( 34) 0 9 H 5 -0.004575( 8) 4 -0.048219( 22) 1 0.004545( 35) 0 10 C 5 0.004844( 9) 4 0.046364( 23) 1 -0.005760( 36) 0 11 C 10 -0.001284( 10) 5 -0.000352( 24) 4 0.001012( 37) 0 12 H 10 -0.006724( 11) 5 -0.000227( 25) 4 -0.000505( 38) 0 13 C 11 0.000016( 12) 10 -0.000433( 26) 5 0.000238( 39) 0 14 H 11 0.000415( 13) 10 0.000268( 27) 5 0.000421( 40) 0 15 H 13 -0.006072( 14) 11 0.000588( 28) 10 -0.000489( 41) 0 16 H 13 -0.000717( 15) 11 -0.000679( 29) 10 0.000426( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.048218937 RMS 0.010547615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 92 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36724 B2 0.00469 0.36907 B3 0.01021 0.00637 0.46351 B4 0.01101 -0.01015 0.09876 0.79620 B5 0.00034 -0.00113 0.00047 -0.00081 0.39449 B6 0.00106 -0.00031 0.00614 0.00981 0.00313 B7 0.00091 -0.00065 0.00445 0.00331 0.00001 B8 -0.00399 -0.00101 0.00476 0.00110 -0.00299 B9 0.01789 0.01224 -0.05684 -0.05566 -0.00627 B10 -0.00653 -0.00161 -0.03078 -0.00667 0.00043 B11 0.00074 0.00081 -0.00125 -0.00233 -0.00208 B12 -0.00584 0.00516 0.03273 -0.02166 -0.00036 B13 0.00030 -0.00070 -0.00458 0.00087 -0.00063 B14 0.00628 0.00230 -0.01631 -0.01032 -0.00278 B15 0.00024 -0.00068 0.00582 -0.00530 0.00089 A1 0.00516 0.02270 -0.04419 -0.04060 0.00000 A2 -0.01069 0.00901 0.00464 0.00773 0.00203 A3 0.03089 -0.02781 0.12423 0.26758 -0.01952 A4 0.00077 -0.00197 -0.01720 0.00639 -0.00067 A5 0.00179 -0.00141 0.00778 0.01248 -0.02063 A6 -0.00180 0.00378 0.04133 -0.04024 -0.00567 A7 -0.02000 0.02439 -0.04807 -0.00536 -0.01552 A8 0.09295 -0.02217 -0.02670 0.09014 0.00389 A9 0.00043 0.02484 -0.36257 -0.31188 -0.00115 A10 0.00511 0.00545 0.01151 0.00203 0.00095 A11 -0.00360 -0.01497 -0.14220 -0.01509 -0.00023 A12 0.00108 -0.00217 -0.00438 -0.00559 -0.00022 A13 0.00133 -0.00164 0.04075 0.02270 0.00126 A14 -0.00225 -0.00035 -0.01440 0.01244 -0.00029 D1 -0.00321 0.00092 0.02295 -0.04420 -0.00057 D2 -0.01412 0.01281 -0.00867 -0.08046 -0.00216 D3 -0.00153 -0.00214 -0.00858 0.00321 -0.00098 D4 -0.00088 0.00082 -0.00241 0.00667 0.00258 D5 0.00260 -0.00215 -0.00643 0.00517 -0.00207 D6 -0.02026 -0.00840 0.00806 -0.00717 0.00869 D7 0.05250 0.03995 0.03278 -0.03792 -0.01565 D8 -0.00449 0.03339 0.08435 -0.20699 -0.00156 D9 -0.00677 -0.00096 0.00417 0.00827 0.00204 D10 -0.00913 0.02520 -0.14198 -0.29390 0.00032 D11 -0.00150 0.00024 0.00421 -0.00129 -0.00091 D12 0.00155 0.00184 0.06901 0.05182 0.00194 D13 -0.00031 0.00253 0.00715 -0.04358 -0.00037 B6 B7 B8 B9 B10 B6 0.39391 B7 0.00135 0.38827 B8 -0.00040 -0.00287 0.16486 B9 0.00002 0.00436 -0.10723 0.38156 B10 0.00495 0.00379 -0.00336 -0.04095 0.80569 B11 -0.00017 0.00005 0.01024 -0.00541 0.00669 B12 -0.00117 0.00392 -0.00173 -0.06952 0.08316 B13 -0.00016 -0.00149 -0.00452 0.00425 0.00853 B14 -0.00464 0.00018 -0.00766 0.01513 0.01081 B15 -0.00007 0.00054 0.00408 0.00656 -0.00270 A1 -0.00031 0.00277 0.00264 -0.01777 0.01355 A2 -0.00301 0.00537 -0.00713 0.00561 0.00760 A3 0.01226 -0.03038 -0.00522 -0.01702 0.00035 A4 -0.02021 0.00291 0.00061 -0.00972 -0.00349 A5 0.00216 -0.00242 0.00099 -0.00494 -0.00793 A6 0.00061 -0.00011 -0.00263 0.00233 -0.01041 A7 -0.00942 -0.00398 1.30090 -0.73160 -0.07533 A8 0.01184 -0.00471 -1.26375 1.64150 -0.21922 A9 0.01133 0.00133 0.00721 0.94149 0.11919 A10 -0.00290 0.00092 0.02162 0.01334 0.00293 A11 -0.00025 0.00259 -0.00071 -0.00571 0.34071 A12 -0.00049 0.00087 0.00031 0.00290 0.04666 A13 0.00250 -0.00010 0.00463 -0.03400 -0.02701 A14 -0.00012 0.00003 -0.00117 -0.01551 0.01544 D1 0.00134 0.00056 0.00149 -0.04170 0.04914 D2 0.00311 0.00194 0.01321 -0.00248 0.01415 D3 -0.00021 -0.00222 0.00329 -0.01644 0.00039 D4 0.00045 0.00199 0.00529 0.00851 -0.00103 D5 -0.00125 0.00292 0.00211 -0.00261 -0.00032 D6 0.02326 0.00993 -0.13895 0.06787 0.15423 D7 -0.01401 -0.00556 0.16773 0.44270 -0.42837 D8 0.00288 0.00685 0.03271 0.11819 -0.20445 D9 0.00298 0.00011 -0.01010 0.00591 0.04661 D10 0.00916 0.00230 0.01476 0.51608 -0.04004 D11 -0.00067 -0.00048 0.00983 -0.01523 0.00397 D12 0.00150 0.00121 -0.00322 -0.02814 -0.05055 D13 0.00236 -0.00017 0.00106 0.04662 -0.03933 B11 B12 B13 B14 B15 B11 0.40327 B12 0.00584 0.45336 B13 -0.00116 0.00904 0.38647 B14 -0.00056 0.02113 0.00183 0.36995 B15 0.00186 0.00605 -0.00005 0.00538 0.37111 A1 0.00331 0.03768 -0.00178 0.00400 -0.00005 A2 0.00186 -0.00889 -0.00125 0.00151 0.00061 A3 -0.00322 -0.13956 0.00166 -0.01683 -0.00953 A4 0.00486 0.01622 -0.00325 0.00253 -0.00050 A5 0.00157 0.00436 -0.00246 0.00310 0.00268 A6 -0.00179 -0.00524 -0.00136 -0.00470 0.00210 A7 0.13435 0.03242 0.00301 -0.01973 0.02766 A8 -0.14579 -0.41954 0.00119 0.02654 -0.00096 A9 0.00883 -0.12738 -0.01379 0.04902 0.01669 A10 0.00964 0.02275 -0.00039 0.01688 0.00370 A11 -0.01277 0.05634 -0.02333 0.01901 -0.03207 A12 0.00382 -0.03536 0.00275 -0.00016 -0.00404 A13 0.00199 0.04815 -0.00025 0.00333 -0.00993 A14 0.00509 0.04297 0.00381 -0.00752 -0.00069 D1 -0.00039 0.06351 0.00117 -0.00040 0.00150 D2 0.00298 0.07125 0.00175 0.00176 0.00310 D3 0.00186 0.00006 0.00167 0.00013 -0.00102 D4 0.00592 0.01479 -0.00195 0.00281 0.00055 D5 0.00261 0.00060 -0.00122 -0.00370 -0.00056 D6 -0.07330 0.04318 0.00760 0.04843 0.00031 D7 0.06183 -0.20054 -0.00324 -0.04101 0.02272 D8 -0.00716 0.11275 -0.00399 -0.00436 0.03338 D9 -0.00878 -0.02473 0.00347 -0.00292 -0.00030 D10 0.01283 0.00587 0.00006 0.01497 0.03757 D11 0.00407 0.00952 -0.00469 -0.00154 0.00211 D12 0.00220 -0.01542 0.00362 0.00370 0.01554 D13 -0.00350 -0.00245 -0.00302 -0.01676 -0.00366 A1 A2 A3 A4 A5 A1 0.27053 A2 0.07751 0.30040 A3 -0.13065 0.09609 1.32965 A4 0.00304 0.00952 -0.05270 0.26229 A5 -0.00007 0.00274 -0.00587 0.08845 0.25858 A6 -0.00012 0.02805 0.14611 -0.02221 0.00360 A7 0.06568 -0.03565 -0.02721 0.02140 0.03592 A8 -0.32240 0.06584 0.87304 -0.06846 -0.07120 A9 -0.04558 -0.02956 0.01160 -0.00347 -0.02532 A10 -0.00131 0.00584 0.02858 0.00147 0.01427 A11 0.00876 0.06681 0.40212 0.00132 -0.00722 A12 0.00543 0.00590 0.00182 0.00032 0.00196 A13 -0.00855 -0.00939 -0.00285 -0.00271 -0.00471 A14 -0.00069 0.00451 0.08361 -0.00232 -0.00140 D1 -0.00131 -0.07307 -0.16206 -0.00347 0.00511 D2 0.08649 -0.05162 -0.33879 -0.00304 0.00280 D3 -0.00443 -0.00694 -0.00845 0.00743 -0.01498 D4 0.00434 0.00202 -0.01862 0.03097 0.00182 D5 0.00023 0.00271 0.00293 -0.00595 -0.00126 D6 -0.03334 0.01115 0.04321 0.00016 -0.01202 D7 -0.04228 -0.10081 -0.15820 -0.05835 0.00704 D8 0.07173 -0.13766 -0.88252 0.00514 0.01780 D9 -0.00863 0.00278 0.00489 0.00061 -0.00386 D10 0.00087 -0.09251 -0.54046 -0.00010 -0.00867 D11 0.00367 0.00516 -0.01398 0.00133 0.00339 D12 -0.00740 -0.00423 0.02654 0.00085 0.00658 D13 0.00021 -0.01231 -0.13944 -0.00098 -0.00607 A6 A7 A8 A9 A10 A6 0.29936 A7 -0.02858 14.70302 A8 0.06020 -14.37682 19.09072 A9 -0.01073 -0.49367 3.98643 5.14292 A10 0.00248 0.15410 -0.13370 0.08794 0.18744 A11 -0.01557 -0.02646 0.07561 0.88964 0.02821 A12 0.00162 0.00047 -0.00669 0.04972 -0.01140 A13 0.00306 0.05541 -0.11892 -0.26697 -0.00693 A14 -0.00393 0.02286 -0.05829 -0.02227 0.00359 D1 -0.00675 -0.04409 -0.33008 -0.07582 -0.00129 D2 -0.00542 0.09603 -0.45002 0.04197 -0.00529 D3 -0.00338 -0.00962 0.06702 -0.00843 -0.01801 D4 -0.00976 0.06066 -0.08421 -0.02126 0.00125 D5 -0.02153 0.00431 0.02581 0.02340 -0.00568 D6 -0.00057 -1.35764 1.42121 -0.01547 0.08758 D7 0.00634 1.68678 0.55964 1.78531 -0.06720 D8 0.01144 0.40717 -0.32469 0.05435 0.00347 D9 -0.00121 -0.15954 0.20343 0.03394 0.01324 D10 0.00025 -0.25414 2.07284 2.48906 0.00555 D11 0.00174 -0.04610 0.03480 -0.04278 -0.03276 D12 -0.00037 -0.03407 -0.01698 -0.35804 0.00241 D13 0.00457 0.04117 0.07977 0.05722 0.00224 A11 A12 A13 A14 D1 A11 1.38591 A12 0.17058 0.29780 A13 -0.09963 -0.00010 0.29207 A14 0.09235 -0.01800 0.06822 0.29170 D1 0.01930 -0.00076 0.00272 -0.00713 0.24155 D2 -0.10959 -0.00422 -0.00323 -0.00861 0.12979 D3 -0.02557 -0.00322 0.00023 0.00664 0.00282 D4 -0.00844 -0.00184 -0.00258 0.00191 0.00002 D5 0.00779 -0.00043 0.00493 -0.00314 0.00504 D6 0.11207 -0.01985 0.02891 -0.00129 -0.01010 D7 -0.60235 0.00559 -0.03816 -0.08796 -0.10563 D8 -0.88621 -0.05191 0.08468 -0.15836 0.07096 D9 0.00838 0.02151 -0.00129 -0.00280 0.00006 D10 -0.12630 -0.00593 -0.06169 -0.14285 -0.00114 D11 -0.00199 0.02308 0.00460 -0.00489 0.00170 D12 -0.16791 0.00101 0.00890 -0.06806 -0.00683 D13 -0.15980 0.00536 0.06387 -0.00458 0.00020 D2 D3 D4 D5 D6 D2 0.27459 D3 0.00508 0.11408 D4 -0.00831 -0.00678 0.12431 D5 0.01445 -0.02804 -0.02343 0.10905 D6 -0.02871 0.00782 -0.00946 0.01526 3.54576 D7 0.14283 -0.04556 -0.04027 -0.03596 -3.61481 D8 0.32679 0.00746 0.01330 -0.03208 0.56691 D9 0.00319 0.01082 -0.00736 0.00412 0.38207 D10 0.16063 0.00025 -0.01671 0.01421 0.16356 D11 -0.00030 -0.00409 -0.00151 -0.00331 0.04347 D12 -0.00525 0.00073 0.00631 -0.00528 -0.00852 D13 0.02282 -0.00167 -0.00421 0.00761 0.01445 D7 D8 D9 D10 D11 D7 5.66225 D8 0.39539 1.81185 D9 -0.37536 -0.12208 0.26583 D10 1.20658 1.02683 0.03602 2.12229 D11 -0.02891 0.02325 0.01307 -0.04888 0.09746 D12 0.02705 0.07691 -0.01015 -0.10270 -0.00667 D13 0.14087 0.28681 0.00149 0.27399 -0.01053 D12 D13 D12 0.22181 D13 -0.08630 0.23406 ANGLE THETA= 68.95024 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 64 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05047 0.00012 0.00000 0.00062 0.00062 2.05109 B2 2.05304 -0.00157 0.00000 -0.00405 -0.00405 2.04899 B3 2.85044 -0.00008 0.00000 -0.00112 -0.00112 2.84931 B4 2.48647 -0.00058 0.00000 -0.00041 -0.00041 2.48606 B5 2.03132 -0.00075 0.00000 -0.00234 -0.00234 2.02898 B6 2.02764 0.00047 0.00000 0.00092 0.00092 2.02857 B7 2.03519 -0.00013 0.00000 -0.00056 -0.00056 2.03463 B8 7.82549 -0.00306 0.00000 -0.01395 -0.01395 7.81153 B9 6.73255 0.00411 0.00000 -0.00044 -0.00044 6.73211 B10 2.48720 0.00044 0.00000 -0.00111 -0.00111 2.48609 B11 2.04654 -0.00612 0.00000 -0.01537 -0.01537 2.03117 B12 2.84874 0.00041 0.00000 0.00088 0.00088 2.84962 B13 2.03344 0.00045 0.00000 0.00108 0.00108 2.03452 B14 2.06826 -0.00570 0.00000 -0.01654 -0.01654 2.05172 B15 2.05040 -0.00059 0.00000 -0.00120 -0.00120 2.04920 A1 1.88855 -0.00078 0.00000 -0.00736 -0.00736 1.88119 A2 1.92515 0.00022 0.00000 0.00209 0.00209 1.92723 A3 2.17649 -0.00086 0.00000 0.00009 0.00009 2.17658 A4 2.12586 0.00004 0.00000 -0.00006 -0.00006 2.12580 A5 2.12844 -0.00019 0.00000 -0.00114 -0.00114 2.12730 A6 2.01551 0.00003 0.00000 0.00035 0.00035 2.01585 A7 1.55473 -0.00586 0.00000 -0.00175 -0.00175 1.55299 A8 1.31818 0.00168 0.00000 0.00013 0.00013 1.31831 A9 1.31842 -0.00093 0.00000 -0.00068 -0.00068 1.31773 A10 1.40474 0.00037 0.00000 0.00175 0.00175 1.40649 A11 2.17572 0.00018 0.00000 0.00141 0.00141 2.17712 A12 2.08877 0.00003 0.00000 0.00056 0.00056 2.08933 A13 1.91217 0.00026 0.00000 0.00317 0.00317 1.91535 A14 1.93114 -0.00027 0.00000 -0.00314 -0.00314 1.92799 D1 2.08851 0.00021 0.00000 0.00175 0.00175 2.09026 D2 0.37816 -0.00022 0.00000 0.00320 0.00320 0.38136 D3 -0.02629 -0.00049 0.00000 -0.00269 -0.00269 -0.02898 D4 3.10608 0.00021 0.00000 0.00065 0.00065 3.10673 D5 3.09305 -0.00004 0.00000 0.00432 0.00432 3.09737 D6 1.12982 0.00034 0.00000 0.00017 0.00017 1.12999 D7 1.16652 -0.00065 0.00000 0.00000 0.00000 1.16652 D8 -0.91072 0.00079 0.00000 -0.00020 -0.00020 -0.91092 D9 1.30010 -0.00049 0.00000 -0.00405 -0.00405 1.29605 D10 1.16466 -0.00040 0.00000 0.00124 0.00124 1.16591 D11 -1.93093 0.00020 0.00000 0.00352 0.00352 -1.92741 D12 -3.83122 -0.00050 0.00000 -0.00226 -0.00226 -3.83348 D13 0.38069 -0.00029 0.00000 -0.00104 -0.00104 0.37965 Item Value Threshold Pt 92 Converged? Maximum Force 0.006119 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.016544 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in energy=-1.920768D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085388( 1) 3 3 H 1 1.084278( 2) 2 107.784( 16) 4 4 C 1 1.507792( 3) 3 110.422( 17) 2 119.763( 30) 0 5 5 C 4 1.315566( 4) 1 124.709( 18) 3 21.850( 31) 0 6 6 H 5 1.073689( 5) 4 121.799( 19) 1 -1.660( 32) 0 7 7 H 5 1.073472( 6) 4 121.885( 20) 1 178.002( 33) 0 8 8 H 4 1.076682( 7) 1 115.500( 21) 5 177.466( 34) 0 9 9 H 5 4.133685( 8) 4 88.980( 22) 1 64.743( 35) 0 10 10 C 5 3.562480( 9) 4 75.533( 23) 1 66.836( 36) 0 11 11 C 10 1.315580( 10) 5 75.501( 24) 4 -52.192( 37) 0 12 12 H 10 1.074849( 11) 5 80.586( 25) 4 74.258( 38) 0 13 13 C 11 1.507955( 12) 10 124.740( 26) 5 66.802( 39) 0 14 14 H 11 1.076622( 13) 10 119.710( 27) 5 -110.432( 40) 0 15 15 H 13 1.085722( 14) 11 109.741( 28) 10 -219.642( 41) 0 16 16 H 13 1.084388( 15) 11 110.466( 29) 10 21.752( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085388 3 1 0 1.032463 0.000000 -0.331177 4 6 0 -0.715228 1.226626 -0.507224 5 6 0 -0.334654 1.940274 -1.544809 6 1 0 0.552894 1.702406 -2.100226 7 1 0 -0.896536 2.788852 -1.886197 8 1 0 -1.619727 1.485493 0.016334 9 1 0 -1.072763 -1.325857 -3.968636 10 6 0 -1.308579 -1.194247 -2.929551 11 6 0 -0.456405 -1.505550 -1.976849 12 1 0 -2.279863 -0.789635 -2.710012 13 6 0 -0.701512 -1.298703 -0.503396 14 1 0 0.511679 -1.899766 -2.234770 15 1 0 -0.314379 -2.145409 0.055182 16 1 0 -1.764760 -1.229146 -0.301995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085388 0.000000 3 H 1.084278 1.752894 0.000000 4 C 1.507792 2.133676 2.142434 0.000000 5 C 2.502617 3.285513 2.665816 1.315566 0.000000 6 H 2.759497 3.654040 2.501540 2.090969 1.073689 7 H 3.484137 4.172744 3.730525 2.091648 1.073472 8 H 2.197833 2.443989 3.059667 1.076682 2.072537 9 H 4.319582 5.334030 4.406924 4.315597 4.133685 10 C 3.423576 4.388433 3.695707 3.475682 3.562480 11 C 2.526444 3.442714 2.681724 3.113129 3.474937 12 H 3.628425 4.497373 4.153780 3.371302 3.548795 13 C 1.559538 2.168636 2.173237 2.525370 3.422003 14 H 2.977436 3.859324 2.739342 3.776777 3.992271 15 H 2.169023 2.400613 2.562428 3.442035 4.387846 16 H 2.171723 2.559299 3.055505 2.678518 3.692563 6 7 8 9 10 6 H 0.000000 7 H 1.824012 0.000000 8 H 3.040914 2.416895 0.000000 9 H 3.912044 4.615023 4.907428 0.000000 10 C 3.541675 4.138049 3.994503 1.073606 0.000000 11 C 3.365247 4.317849 3.777887 2.092703 1.315580 12 H 3.821861 3.924008 3.611780 1.824489 1.074849 13 C 3.623542 4.319524 2.977412 3.485177 2.503132 14 H 3.604919 4.907923 4.590244 2.417875 2.072152 15 H 4.494844 5.334304 3.858613 4.175874 3.286605 16 H 4.147186 4.405431 2.737085 3.732623 2.667090 11 12 13 14 15 11 C 0.000000 12 H 2.091665 0.000000 13 C 1.507955 2.760344 0.000000 14 H 1.076622 3.041538 2.197901 0.000000 15 H 2.135120 3.653430 1.085722 2.446752 0.000000 16 H 2.143205 2.501409 1.084388 3.060641 1.752347 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7844 H2-C1-C4=109.6578 H3-C1-C4=110.4223 C1-C4-C5=124.7087 C4-C5-H6=121.7993 C4-C5-H7=121.8854 H6-C5-H7=116.3145 C1-C4-H8=115.4999 C5-C4-H8=119.7435 C4-C5-H9= 88.9796 H6-C5-H9= 70.6847 H7-C5-H9=110.1607 C4-C5-C10= 75.5334 H6-C5-C10= 80.2113 H7-C5-C10=115.393 H9-C5-C10= 13.6045 C5-C10-C11= 75.5006 C5-C10-H12= 80.5861 C11-C10-H12=121.7696 C10-C11-C13=124.74 C10-C11-H14=119.71 C13-C11-H14=115.4972 C11-C13-H15=109.7413 C11-C13-H16=110.466 H15-C13-H16=107.7033 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739294 1.138488 -0.251529 2 1 0 -1.201900 2.082289 0.019215 3 1 0 -0.748883 1.063207 -1.333148 4 6 0 -1.513771 -0.000447 0.362025 5 6 0 -1.764222 -1.144582 -0.237095 6 1 0 -1.444720 -1.337943 -1.243742 7 1 0 -2.294262 -1.938048 0.254648 8 1 0 -1.835966 0.152295 1.377951 9 1 0 2.292491 -1.938371 -0.255392 10 6 0 1.766553 -1.142482 0.237130 11 6 0 1.514000 0.001216 -0.361973 12 1 0 1.453569 -1.333272 1.247547 13 6 0 0.737117 1.139128 0.250835 14 1 0 1.834529 0.153304 -1.378461 15 1 0 1.198430 2.084612 -0.017571 16 1 0 0.744415 1.064001 1.332593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9826296 2.7286918 1.9952710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2258214165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690139986 A.U. after 10 cycles Convg = 0.6607D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164439 0.000090717 -0.000455838 2 1 0.000191178 -0.000080442 -0.000027190 3 1 -0.000099369 -0.000115208 -0.000013625 4 6 0.000238431 0.000205042 0.000091317 5 6 0.000276677 0.001339609 0.000852239 6 1 0.000226807 0.000136643 0.000132301 7 1 -0.000119263 0.000064545 0.000018371 8 1 -0.000020580 0.000088953 0.000011674 9 1 0.000130479 -0.000324195 0.000091625 10 6 -0.001252508 -0.001267001 -0.000276352 11 6 -0.000011696 -0.000031519 0.000009313 12 1 0.000690474 -0.000220153 -0.000121763 13 6 -0.000222923 -0.000167031 0.000011937 14 1 0.000153126 0.000100950 -0.000038314 15 1 -0.000105652 0.000157529 -0.000141424 16 1 0.000089257 0.000021561 -0.000144272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339609 RMS 0.000388638 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000027( 1) 3 H 1 -0.000090( 2) 2 -0.000392( 16) 4 C 1 -0.000116( 3) 3 -0.000078( 17) 2 0.000157( 30) 0 5 C 4 -0.000455( 4) 1 -0.000920( 18) 3 -0.000423( 31) 0 6 H 5 0.000089( 5) 4 -0.000027( 19) 1 -0.000486( 32) 0 7 H 5 0.000108( 6) 4 -0.000169( 20) 1 -0.000024( 33) 0 8 H 4 0.000044( 7) 1 0.000133( 21) 5 0.000086( 34) 0 9 H 5 0.000179( 8) 4 -0.001619( 22) 1 -0.001840( 35) 0 10 C 5 0.001690( 9) 4 0.000407( 23) 1 0.000864( 36) 0 11 C 10 -0.000302( 10) 5 -0.000271( 24) 4 0.000523( 37) 0 12 H 10 -0.000732( 11) 5 -0.000139( 25) 4 -0.000007( 38) 0 13 C 11 -0.000227( 12) 10 -0.001008( 26) 5 0.000165( 39) 0 14 H 11 0.000110( 13) 10 -0.000016( 27) 5 0.000268( 40) 0 15 H 13 -0.000233( 14) 11 -0.000045( 28) 10 -0.000063( 41) 0 16 H 13 -0.000113( 15) 11 -0.000247( 29) 10 -0.000084( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001839843 RMS 0.000574649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 92 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36724 B2 0.00471 0.36861 B3 0.01018 0.00694 0.46353 B4 0.01099 -0.00974 0.09892 0.79643 B5 0.00031 -0.00062 0.00077 -0.00042 0.39512 B6 0.00104 0.00006 0.00600 0.00978 0.00314 B7 0.00089 -0.00046 0.00451 0.00341 0.00019 B8 -0.00402 -0.00077 0.00639 0.00264 -0.00077 B9 0.01800 0.01047 -0.05788 -0.05703 -0.00847 B10 -0.00664 0.00025 -0.03048 -0.00596 0.00171 B11 0.00089 -0.00228 0.00087 -0.00113 -0.00081 B12 -0.00582 0.00483 0.03265 -0.02181 -0.00061 B13 0.00028 -0.00020 -0.00469 0.00088 -0.00055 B14 0.00631 0.00144 -0.01429 -0.00868 -0.00056 B15 0.00027 -0.00125 0.00604 -0.00524 0.00090 A1 0.00523 0.02148 -0.04363 -0.04038 0.00014 A2 -0.01069 0.00900 0.00468 0.00777 0.00208 A3 0.03080 -0.02622 0.12422 0.26795 -0.01876 A4 0.00080 -0.00247 -0.01712 0.00634 -0.00081 A5 0.00181 -0.00167 0.00788 0.01251 -0.02063 A6 -0.00184 0.00448 0.04129 -0.04012 -0.00539 A7 -0.01985 0.01884 -0.03199 0.00804 0.00272 A8 0.09285 -0.01756 -0.04254 0.07674 -0.01448 A9 0.00011 0.03043 -0.36267 -0.31064 0.00140 A10 0.00532 0.00177 0.01163 0.00125 -0.00067 A11 -0.00375 -0.01222 -0.14246 -0.01468 0.00075 A12 0.00110 -0.00236 -0.00447 -0.00572 -0.00043 A13 0.00138 -0.00243 0.04055 0.02233 0.00062 A14 -0.00222 -0.00088 -0.01424 0.01246 -0.00033 D1 -0.00323 0.00139 0.02268 -0.04433 -0.00069 D2 -0.01403 0.01134 -0.00870 -0.08084 -0.00291 D3 -0.00150 -0.00265 -0.00841 0.00324 -0.00101 D4 -0.00078 -0.00092 -0.00236 0.00630 0.00181 D5 0.00259 -0.00200 -0.00663 0.00502 -0.00226 D6 -0.01982 -0.01562 0.00604 -0.01073 0.00259 D7 0.05217 0.04532 0.03493 -0.03469 -0.01028 D8 -0.00430 0.03012 0.08426 -0.20786 -0.00325 D9 -0.00684 0.00017 0.00431 0.00867 0.00277 D10 -0.00932 0.02848 -0.14208 -0.29322 0.00176 D11 -0.00150 0.00027 0.00416 -0.00134 -0.00096 D12 0.00153 0.00210 0.06915 0.05201 0.00225 D13 -0.00031 0.00258 0.00697 -0.04373 -0.00058 B6 B7 B8 B9 B10 B6 0.39377 B7 0.00134 0.38831 B8 0.00026 -0.00218 0.16985 B9 0.00000 0.00375 -0.11491 0.38921 B10 0.00462 0.00410 0.00259 -0.04541 0.80749 B11 0.00153 0.00060 0.00735 -0.00974 0.01312 B12 -0.00113 0.00385 -0.00285 -0.06862 0.08275 B13 -0.00034 -0.00149 -0.00346 0.00394 0.00831 B14 -0.00353 0.00092 -0.00465 0.00751 0.01776 B15 0.00017 0.00057 0.00309 0.00653 -0.00213 A1 0.00024 0.00287 0.00076 -0.01823 0.01509 A2 -0.00299 0.00539 -0.00703 0.00542 0.00776 A3 0.01187 -0.03021 -0.00082 -0.01968 0.00096 A4 -0.02005 0.00289 -0.00057 -0.00924 -0.00340 A5 0.00227 -0.00241 0.00053 -0.00495 -0.00768 A6 0.00042 -0.00006 -0.00081 0.00135 -0.01029 A7 -0.00091 0.00203 1.32851 -0.79449 -0.01950 A8 0.00367 -0.01072 -1.29330 1.70488 -0.27455 A9 0.00990 0.00187 0.02239 0.93255 0.12106 A10 -0.00194 0.00059 0.01174 0.01902 0.00188 A11 -0.00104 0.00277 0.00619 -0.00916 0.34087 A12 -0.00049 0.00081 -0.00046 0.00363 0.04625 A13 0.00261 -0.00027 0.00191 -0.03178 -0.02805 A14 0.00008 0.00004 -0.00220 -0.01534 0.01581 D1 0.00111 0.00050 0.00209 -0.04130 0.04837 D2 0.00346 0.00178 0.00905 0.00013 0.01346 D3 -0.00001 -0.00221 0.00232 -0.01631 0.00077 D4 0.00090 0.00183 0.00060 0.01122 -0.00155 D5 -0.00138 0.00285 0.00199 -0.00196 -0.00100 D6 0.02415 0.00835 -0.16432 0.08909 0.14406 D7 -0.01438 -0.00413 0.18830 0.42404 -0.41849 D8 0.00365 0.00648 0.02343 0.12410 -0.20609 D9 0.00276 0.00028 -0.00660 0.00337 0.04758 D10 0.00830 0.00260 0.02356 0.51102 -0.03909 D11 -0.00070 -0.00050 0.00976 -0.01504 0.00379 D12 0.00149 0.00129 -0.00212 -0.02921 -0.04994 D13 0.00227 -0.00024 0.00074 0.04733 -0.03994 B11 B12 B13 B14 B15 B11 0.38651 B12 0.00475 0.45345 B13 0.00099 0.00907 0.38628 B14 -0.00856 0.01986 0.00341 0.36966 B15 -0.00083 0.00597 0.00023 0.00368 0.37073 A1 -0.00264 0.03744 -0.00112 0.00048 -0.00093 A2 0.00173 -0.00892 -0.00122 0.00154 0.00058 A3 0.00288 -0.13973 0.00129 -0.01123 -0.00887 A4 0.00276 0.01622 -0.00308 0.00087 -0.00076 A5 0.00036 0.00432 -0.00234 0.00232 0.00251 A6 0.00098 -0.00528 -0.00155 -0.00230 0.00242 A7 0.07562 0.02220 0.01528 -0.01747 0.01462 A8 -0.09116 -0.40938 -0.01071 0.02134 0.01154 A9 0.03034 -0.12793 -0.01512 0.06847 0.01904 A10 -0.00465 0.02308 0.00052 0.00412 0.00212 A11 -0.00171 0.05621 -0.02412 0.02828 -0.03078 A12 0.00331 -0.03528 0.00273 -0.00095 -0.00406 A13 -0.00056 0.04837 -0.00021 0.00029 -0.01012 A14 0.00272 0.04292 0.00404 -0.00915 -0.00102 D1 0.00202 0.06363 0.00088 0.00089 0.00187 D2 -0.00257 0.07144 0.00207 -0.00345 0.00252 D3 -0.00046 0.00001 0.00190 -0.00144 -0.00133 D4 -0.00082 0.01495 -0.00152 -0.00323 -0.00020 D5 0.00367 0.00072 -0.00140 -0.00344 -0.00036 D6 -0.09608 0.04534 0.00785 0.02038 -0.00129 D7 0.07725 -0.20258 -0.00298 -0.01931 0.02348 D8 -0.01938 0.11318 -0.00332 -0.01594 0.03211 D9 -0.00484 -0.02495 0.00331 0.00122 0.00006 D10 0.02555 0.00557 -0.00075 0.02633 0.03898 D11 0.00430 0.00955 -0.00474 -0.00151 0.00215 D12 0.00287 -0.01554 0.00366 0.00481 0.01556 D13 -0.00289 -0.00234 -0.00316 -0.01681 -0.00352 A1 A2 A3 A4 A5 A1 0.26855 A2 0.07744 0.30040 A3 -0.12900 0.09621 1.32947 A4 0.00242 0.00949 -0.05243 0.26215 A5 -0.00047 0.00272 -0.00558 0.08834 0.25850 A6 0.00066 0.02810 0.14592 -0.02206 0.00375 A7 0.03898 -0.03524 0.01725 0.00844 0.02998 A8 -0.29697 0.06538 0.82933 -0.05583 -0.06550 A9 -0.03971 -0.02913 0.01077 -0.00246 -0.02428 A10 -0.00525 0.00556 0.02926 0.00077 0.01357 A11 0.01192 0.06701 0.40114 0.00197 -0.00664 A12 0.00535 0.00588 0.00158 0.00036 0.00196 A13 -0.00911 -0.00946 -0.00332 -0.00269 -0.00479 A14 -0.00144 0.00448 0.08410 -0.00253 -0.00154 D1 -0.00048 -0.07305 -0.16283 -0.00319 0.00528 D2 0.08501 -0.05173 -0.33872 -0.00326 0.00254 D3 -0.00517 -0.00697 -0.00796 0.00723 -0.01512 D4 0.00248 0.00189 -0.01831 0.03064 0.00149 D5 0.00065 0.00271 0.00236 -0.00577 -0.00117 D6 -0.03813 0.01049 0.03840 0.00047 -0.01271 D7 -0.03956 -0.10028 -0.15287 -0.05907 0.00736 D8 0.06849 -0.13792 -0.88245 0.00466 0.01723 D9 -0.00766 0.00288 0.00517 0.00069 -0.00370 D10 0.00437 -0.09226 -0.54105 0.00052 -0.00805 D11 0.00376 0.00516 -0.01413 0.00137 0.00341 D12 -0.00731 -0.00421 0.02690 0.00079 0.00659 D13 0.00050 -0.01231 -0.13992 -0.00084 -0.00601 A6 A7 A8 A9 A10 A6 0.29923 A7 -0.00965 14.75724 A8 0.04165 -14.45385 19.18981 A9 -0.01149 -0.33933 3.83481 5.13927 A10 0.00303 0.05301 -0.03446 0.09080 0.18526 A11 -0.01618 0.04665 0.00411 0.88586 0.03091 A12 0.00153 -0.00601 -0.00018 0.04893 -0.01091 A13 0.00292 0.03081 -0.09444 -0.26846 -0.00603 A14 -0.00369 0.01029 -0.04616 -0.02051 0.00240 D1 -0.00711 -0.03443 -0.33918 -0.07855 0.00053 D2 -0.00529 0.05457 -0.40920 0.04240 -0.00570 D3 -0.00313 -0.02168 0.07864 -0.00666 -0.01920 D4 -0.00950 0.01279 -0.03721 -0.01997 0.00026 D5 -0.02178 0.00593 0.02451 0.02141 -0.00437 D6 -0.00204 -1.58504 1.64779 -0.03103 0.09710 D7 0.00817 1.86408 0.38214 1.80295 -0.07824 D8 0.01171 0.31498 -0.23391 0.05506 0.00273 D9 -0.00117 -0.12631 0.17054 0.03476 0.01280 D10 -0.00024 -0.16414 1.98449 2.48653 0.00748 D11 0.00168 -0.04600 0.03479 -0.04329 -0.03242 D12 -0.00024 -0.02495 -0.02615 -0.35685 0.00166 D13 0.00436 0.04035 0.08084 0.05554 0.00334 A11 A12 A13 A14 D1 A11 1.38314 A12 0.17029 0.29787 A13 -0.10002 0.00010 0.29263 A14 0.09335 -0.01799 0.06811 0.29143 D1 0.01786 -0.00071 0.00301 -0.00681 0.24121 D2 -0.10884 -0.00399 -0.00274 -0.00903 0.13049 D3 -0.02457 -0.00322 0.00012 0.00637 0.00314 D4 -0.00719 -0.00160 -0.00215 0.00135 0.00088 D5 0.00682 -0.00036 0.00521 -0.00296 0.00488 D6 0.10762 -0.01786 0.03434 -0.00210 -0.00750 D7 -0.59625 0.00382 -0.04325 -0.08779 -0.10728 D8 -0.88466 -0.05139 0.08580 -0.15929 0.07250 D9 0.00834 0.02128 -0.00186 -0.00256 -0.00042 D10 -0.12870 -0.00638 -0.06250 -0.14179 -0.00276 D11 -0.00224 0.02310 0.00468 -0.00485 0.00166 D12 -0.16746 0.00091 0.00859 -0.06807 -0.00690 D13 -0.16060 0.00543 0.06414 -0.00444 0.00010 D2 D3 D4 D5 D6 D2 0.27462 D3 0.00465 0.11382 D4 -0.00849 -0.00735 0.12386 D5 0.01498 -0.02786 -0.02281 0.10900 D6 -0.02374 0.00692 -0.00486 0.01788 3.59854 D7 0.13749 -0.04530 -0.04556 -0.03792 -3.66382 D8 0.32692 0.00652 0.01298 -0.03092 0.57830 D9 0.00285 0.01107 -0.00758 0.00372 0.37643 D10 0.16099 0.00131 -0.01583 0.01304 0.15506 D11 -0.00016 -0.00405 -0.00135 -0.00332 0.04419 D12 -0.00560 0.00072 0.00595 -0.00538 -0.01145 D13 0.02328 -0.00154 -0.00369 0.00759 0.01696 D7 D8 D9 D10 D11 D7 5.70651 D8 0.38323 1.81231 D9 -0.36980 -0.12288 0.26635 D10 1.21643 1.02748 0.03642 2.12058 D11 -0.02946 0.02356 0.01297 -0.04918 0.09746 D12 0.02964 0.07612 -0.00981 -0.10203 -0.00669 D13 0.13890 0.28782 0.00113 0.27301 -0.01053 D12 D13 D12 0.22195 D13 -0.08640 0.23407 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 115.28161 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05109 0.00000 0.00001 0.00006 0.00008 2.05116 B2 2.04899 -0.00006 -0.00009 -0.00006 -0.00015 2.04883 B3 2.84931 0.00001 -0.00003 -0.00002 -0.00005 2.84926 B4 2.48606 0.00002 -0.00001 0.00016 0.00016 2.48621 B5 2.02898 0.00014 -0.00005 0.00040 0.00034 2.02932 B6 2.02857 0.00006 0.00002 0.00013 0.00015 2.02872 B7 2.03463 0.00005 -0.00001 0.00021 0.00019 2.03483 B8 7.81153 0.00018 -0.00043 0.00361 0.00318 7.81471 B9 6.73211 -0.00002 -0.00012 0.00055 0.00043 6.73254 B10 2.48609 0.00013 -0.00003 0.00023 0.00021 2.48630 B11 2.03117 -0.00064 -0.00036 -0.00130 -0.00165 2.02952 B12 2.84962 -0.00003 0.00002 0.00006 0.00008 2.84970 B13 2.03452 0.00010 0.00003 0.00029 0.00032 2.03484 B14 2.05172 -0.00010 -0.00038 0.00012 -0.00026 2.05146 B15 2.04920 -0.00012 -0.00003 -0.00035 -0.00038 2.04882 A1 1.88119 -0.00011 -0.00017 -0.00038 -0.00056 1.88063 A2 1.92723 0.00002 0.00005 0.00023 0.00027 1.92751 A3 2.17658 0.00005 0.00000 0.00047 0.00047 2.17704 A4 2.12580 -0.00007 0.00000 -0.00018 -0.00018 2.12562 A5 2.12730 -0.00002 -0.00003 0.00002 -0.00001 2.12729 A6 2.01585 0.00007 0.00001 0.00013 0.00014 2.01599 A7 1.55299 -0.00007 -0.00002 -0.00037 -0.00039 1.55260 A8 1.31831 -0.00003 0.00002 -0.00013 -0.00011 1.31820 A9 1.31773 0.00005 0.00001 0.00020 0.00020 1.31794 A10 1.40649 -0.00034 0.00001 -0.00325 -0.00324 1.40326 A11 2.17712 -0.00003 0.00003 0.00004 0.00007 2.17720 A12 2.08933 -0.00001 0.00001 -0.00044 -0.00043 2.08890 A13 1.91535 -0.00007 0.00007 -0.00049 -0.00041 1.91493 A14 1.92799 -0.00006 -0.00007 -0.00003 -0.00011 1.92789 D1 2.09026 0.00008 0.00004 0.00076 0.00080 2.09106 D2 0.38136 -0.00012 0.00010 -0.00111 -0.00102 0.38034 D3 -0.02898 -0.00010 -0.00007 -0.00188 -0.00195 -0.03093 D4 3.10673 -0.00020 0.00000 -0.00246 -0.00246 3.10427 D5 3.09737 0.00001 0.00009 -0.00080 -0.00071 3.09666 D6 1.12999 -0.00024 0.00000 -0.00111 -0.00111 1.12887 D7 1.16652 0.00007 -0.00001 -0.00052 -0.00052 1.16599 D8 -0.91092 -0.00004 0.00000 0.00050 0.00050 -0.91043 D9 1.29605 0.00012 -0.00008 0.00175 0.00166 1.29771 D10 1.16591 0.00008 0.00002 0.00013 0.00015 1.16606 D11 -1.92741 0.00003 0.00007 -0.00044 -0.00037 -1.92778 D12 -3.83348 0.00002 -0.00002 0.00068 0.00066 -3.83282 D13 0.37965 -0.00004 0.00000 0.00017 0.00017 0.37982 Item Value Threshold Pt 92 Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003237 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in energy=-2.634847D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085429( 1) 3 3 H 1 1.084196( 2) 2 107.752( 16) 4 4 C 1 1.507766( 3) 3 110.438( 17) 2 119.809( 30) 0 5 5 C 4 1.315648( 4) 1 124.735( 18) 3 21.792( 31) 0 6 6 H 5 1.073871( 5) 4 121.789( 19) 1 -1.772( 32) 0 7 7 H 5 1.073550( 6) 4 121.885( 20) 1 177.862( 33) 0 8 8 H 4 1.076784( 7) 1 115.508( 21) 5 177.426( 34) 0 9 9 H 5 4.135368( 8) 4 88.957( 22) 1 64.680( 35) 0 10 10 C 5 3.562708( 9) 4 75.527( 23) 1 66.806( 36) 0 11 11 C 10 1.315691( 10) 5 75.512( 24) 4 -52.164( 37) 0 12 12 H 10 1.073974( 11) 5 80.401( 25) 4 74.353( 38) 0 13 13 C 11 1.507996( 12) 10 124.744( 26) 5 66.810( 39) 0 14 14 H 11 1.076791( 13) 10 119.685( 27) 5 -110.454( 40) 0 15 15 H 13 1.085584( 14) 11 109.718( 28) 10 -219.605( 41) 0 16 16 H 13 1.084189( 15) 11 110.460( 29) 10 21.762( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085429 3 1 0 1.032570 0.000000 -0.330575 4 6 0 -0.715578 1.225917 -0.508364 5 6 0 -0.334743 1.940081 -1.545603 6 1 0 0.554742 1.704073 -2.099062 7 1 0 -0.898448 2.786788 -1.888871 8 1 0 -1.621407 1.483907 0.013534 9 1 0 -1.063322 -1.330335 -3.969407 10 6 0 -1.302338 -1.196370 -2.931001 11 6 0 -0.451307 -1.506530 -1.976752 12 1 0 -2.272277 -0.789887 -2.713266 13 6 0 -0.699080 -1.299914 -0.503670 14 1 0 0.517580 -1.900013 -2.233479 15 1 0 -0.311095 -2.145871 0.055184 16 1 0 -1.762576 -1.231906 -0.304130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085429 0.000000 3 H 1.084196 1.752503 0.000000 4 C 1.507766 2.134268 2.142546 0.000000 5 C 2.502969 3.286076 2.666412 1.315648 0.000000 6 H 2.760012 3.654119 2.501946 2.091092 1.073871 7 H 3.484427 4.173710 3.731395 2.091784 1.073550 8 H 2.197982 2.445383 3.060063 1.076784 2.072320 9 H 4.319333 5.334024 4.404958 4.316731 4.135368 10 C 3.423178 4.388518 3.693956 3.475763 3.562708 11 C 2.526036 3.442421 2.679817 3.113241 3.475428 12 H 3.626152 4.496359 4.150079 3.368734 3.545447 13 C 1.559542 2.168807 2.172176 2.525889 3.422854 14 H 2.977644 3.859156 2.737938 3.777319 3.993237 15 H 2.169006 2.400614 2.561056 3.442404 4.388403 16 H 2.171811 2.560301 3.054691 2.679330 3.693435 6 7 8 9 10 6 H 0.000000 7 H 1.824340 0.000000 8 H 3.040915 2.416467 0.000000 9 H 3.914582 4.615899 4.908691 0.000000 10 C 3.543082 4.136993 3.994493 1.073948 0.000000 11 C 3.366758 4.317434 3.777974 2.091956 1.315691 12 H 3.819570 3.919137 3.609600 1.825253 1.073974 13 C 3.625091 4.319684 2.977894 3.484958 2.503313 14 H 3.606783 4.908156 4.590779 2.416036 2.072137 15 H 4.495833 5.334366 3.859267 4.174719 3.286550 16 H 4.148701 4.405454 2.737971 3.732680 2.667120 11 12 13 14 15 11 C 0.000000 12 H 2.090924 0.000000 13 C 1.507996 2.759963 0.000000 14 H 1.076791 3.040704 2.198322 0.000000 15 H 2.134755 3.653662 1.085584 2.446451 0.000000 16 H 2.143014 2.501822 1.084189 3.060697 1.752494 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7524 H2-C1-C4=109.7042 H3-C1-C4=110.438 C1-C4-C5=124.7355 C4-C5-H6=121.7888 C4-C5-H7=121.885 H6-C5-H7=116.3253 C1-C4-H8=115.5078 C5-C4-H8=119.7073 C4-C5-H9= 88.9572 H6-C5-H9= 70.7343 H7-C5-H9=110.1094 C4-C5-C10= 75.5272 H6-C5-C10= 80.2741 H7-C5-C10=115.302 H9-C5-C10= 13.5936 C5-C10-C11= 75.5123 C5-C10-H12= 80.4007 C11-C10-H12=121.7596 C10-C11-C13=124.7442 C10-C11-H14=119.6854 C13-C11-H14=115.5188 C11-C13-H15=109.7176 C11-C13-H16=110.4598 H15-C13-H16=107.7408 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738422 1.138694 -0.251475 2 1 0 -1.200603 2.083232 0.017580 3 1 0 -0.746328 1.063016 -1.332998 4 6 0 -1.514026 0.000331 0.361653 5 6 0 -1.765149 -1.143954 -0.237079 6 1 0 -1.446727 -1.337255 -1.244273 7 1 0 -2.294176 -1.937626 0.255593 8 1 0 -1.836293 0.152967 1.377680 9 1 0 2.293235 -1.937939 -0.256441 10 6 0 1.765820 -1.143391 0.237412 11 6 0 1.514029 0.000631 -0.361637 12 1 0 1.449652 -1.335108 1.245728 13 6 0 0.737891 1.139096 0.251191 14 1 0 1.835340 0.152379 -1.378107 15 1 0 1.199748 2.083959 -0.017906 16 1 0 0.745294 1.063938 1.332747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9823417 2.7285572 1.9950443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2219665843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690143767 A.U. after 8 cycles Convg = 0.6990D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035887 0.000010673 -0.000353189 2 1 0.000100932 -0.000021027 -0.000052303 3 1 -0.000011816 0.000006430 -0.000033521 4 6 0.000067320 0.000247484 0.000059229 5 6 0.000389652 0.001201319 0.000833708 6 1 0.000078291 0.000150163 0.000145209 7 1 -0.000025328 0.000070139 0.000097895 8 1 0.000014565 0.000005834 -0.000009239 9 1 -0.000127802 -0.000138256 0.000271585 10 6 -0.000243351 -0.001493289 -0.000462624 11 6 -0.000076866 -0.000120979 -0.000086849 12 1 0.000044529 -0.000152884 -0.000132971 13 6 -0.000111370 0.000076748 -0.000194569 14 1 0.000014118 0.000047519 0.000052919 15 1 -0.000119920 0.000114852 -0.000047771 16 1 -0.000028840 -0.000004725 -0.000087509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493289 RMS 0.000333812 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000052( 1) 3 H 1 -0.000001( 2) 2 -0.000207( 16) 4 C 1 -0.000086( 3) 3 -0.000162( 17) 2 0.000041( 30) 0 5 C 4 -0.000502( 4) 1 -0.001327( 18) 3 -0.000201( 31) 0 6 H 5 -0.000043( 5) 4 0.000029( 19) 1 -0.000377( 32) 0 7 H 5 0.000037( 6) 4 -0.000158( 20) 1 0.000151( 33) 0 8 H 4 -0.000015( 7) 1 0.000017( 21) 5 0.000009( 34) 0 9 H 5 -0.000027( 8) 4 -0.002553( 22) 1 0.000324( 35) 0 10 C 5 0.001864( 9) 4 0.001491( 23) 1 -0.000723( 36) 0 11 C 10 -0.000499( 10) 5 -0.000614( 24) 4 0.001296( 37) 0 12 H 10 -0.000125( 11) 5 0.000316( 25) 4 0.000113( 38) 0 13 C 11 -0.000254( 12) 10 -0.001335( 26) 5 -0.000240( 39) 0 14 H 11 -0.000017( 13) 10 0.000105( 27) 5 0.000085( 40) 0 15 H 13 -0.000157( 14) 11 0.000091( 28) 10 -0.000110( 41) 0 16 H 13 0.000012( 15) 11 -0.000187( 29) 10 -0.000011( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002553127 RMS 0.000683303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 92 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36736 B2 0.00433 0.36929 B3 0.01001 0.00816 0.46303 B4 0.01115 -0.00917 0.09741 0.79453 B5 0.00084 -0.00113 -0.00149 -0.00212 0.39482 B6 0.00133 -0.00033 0.00490 0.00907 0.00321 B7 0.00114 -0.00085 0.00364 0.00292 0.00039 B8 -0.00315 -0.00256 0.00377 0.00168 0.00084 B9 0.01728 0.01155 -0.05526 -0.05548 -0.00892 B10 -0.00585 -0.00026 -0.03412 -0.00895 0.00070 B11 -0.00160 0.00089 0.01052 0.00529 -0.00112 B12 -0.00562 0.00236 0.03442 -0.01805 0.00436 B13 0.00081 -0.00104 -0.00655 -0.00016 -0.00012 B14 0.00600 0.00167 -0.01293 -0.00759 -0.00026 B15 -0.00024 -0.00059 0.00802 -0.00393 0.00082 A1 0.00447 0.02247 -0.04070 -0.03846 0.00000 A2 -0.01031 0.00774 0.00411 0.00830 0.00386 A3 0.03246 -0.02813 0.11755 0.26328 -0.01901 A4 0.00061 -0.00318 -0.01527 0.00870 0.00131 A5 0.00177 -0.00197 0.00840 0.01325 -0.01987 A6 -0.00138 0.00421 0.03913 -0.04193 -0.00604 A7 -0.01556 0.00269 -0.03623 0.01774 0.02720 A8 0.08778 0.00334 -0.03964 0.06174 -0.04746 A9 0.00152 0.02860 -0.36810 -0.31421 0.00163 A10 0.00349 0.00311 0.01983 0.00786 0.00131 A11 -0.00236 -0.01499 -0.14666 -0.01629 0.00317 A12 0.00056 -0.00074 -0.00347 -0.00614 -0.00258 A13 0.00083 -0.00188 0.04287 0.02404 0.00090 A14 -0.00243 -0.00147 -0.01243 0.01467 0.00156 D1 -0.00274 0.00038 0.02122 -0.04485 0.00024 D2 -0.01495 0.01284 -0.00549 -0.07908 -0.00375 D3 -0.00195 -0.00193 -0.00681 0.00415 -0.00138 D4 -0.00146 -0.00109 0.00144 0.01003 0.00403 D5 0.00293 -0.00293 -0.00736 0.00512 -0.00110 D6 -0.02904 0.00392 0.03271 -0.00214 -0.01600 D7 0.05880 0.03408 0.01246 -0.04636 -0.00323 D8 -0.00745 0.03346 0.09723 -0.19845 -0.00212 D9 -0.00746 0.00377 0.00342 0.00477 -0.00362 D10 -0.00758 0.02448 -0.14677 -0.29425 0.00596 D11 -0.00070 -0.00183 0.00232 -0.00129 0.00157 D12 0.00173 0.00169 0.06856 0.05179 0.00261 D13 -0.00062 0.00317 0.00794 -0.04331 -0.00105 B6 B7 B8 B9 B10 B6 0.39392 B7 0.00153 0.38852 B8 0.00135 -0.00113 0.17437 B9 -0.00050 0.00318 -0.11786 0.39073 B10 0.00448 0.00421 0.00446 -0.04550 0.80507 B11 0.00038 -0.00094 -0.00169 -0.00580 0.01490 B12 0.00122 0.00568 0.00232 -0.07413 0.09089 B13 0.00007 -0.00103 -0.00121 0.00272 0.00855 B14 -0.00352 0.00085 -0.00545 0.00764 0.01855 B15 -0.00008 0.00025 0.00122 0.00735 -0.00179 A1 -0.00014 0.00238 -0.00204 -0.01698 0.01555 A2 -0.00202 0.00622 -0.00409 0.00300 0.01040 A3 0.01243 -0.02934 0.00481 -0.02183 -0.00098 A4 -0.01916 0.00351 0.00066 -0.01118 0.00033 A5 0.00260 -0.00217 0.00110 -0.00570 -0.00638 A6 0.00031 -0.00002 0.00024 0.00137 -0.01181 A7 0.01200 0.01290 1.36556 -0.82636 0.01753 A8 -0.01343 -0.02496 -1.34071 1.74679 -0.32511 A9 0.01058 0.00276 0.02756 0.93026 0.12015 A10 -0.00178 0.00022 0.00711 0.01958 0.00688 A11 0.00063 0.00440 0.01323 -0.01371 0.34364 A12 -0.00169 -0.00024 -0.00428 0.00667 0.04314 A13 0.00251 -0.00049 0.00022 -0.03127 -0.02708 A14 0.00086 0.00057 -0.00124 -0.01703 0.01918 D1 0.00173 0.00111 0.00465 -0.04299 0.04947 D2 0.00270 0.00096 0.00505 0.00235 0.01291 D3 -0.00036 -0.00260 0.00039 -0.01527 0.00059 D4 0.00164 0.00221 0.00022 0.00988 0.00279 D5 -0.00072 0.00345 0.00421 -0.00366 0.00063 D6 0.01193 -0.00333 -0.21343 0.12194 0.12142 D7 -0.00847 0.00211 0.21796 0.40704 -0.41280 D8 0.00288 0.00505 0.01337 0.12748 -0.20131 D9 -0.00040 -0.00227 -0.01450 0.01096 0.03744 D10 0.01092 0.00504 0.03345 0.50410 -0.03367 D11 0.00078 0.00082 0.01484 -0.01885 0.00729 D12 0.00174 0.00153 -0.00109 -0.02988 -0.04950 D13 0.00193 -0.00058 -0.00077 0.04827 -0.04045 B11 B12 B13 B14 B15 B11 0.39503 B12 -0.01596 0.44816 B13 -0.00230 0.01295 0.38725 B14 -0.00890 0.01682 0.00326 0.36941 B15 0.00098 0.00172 -0.00045 0.00362 0.37111 A1 0.00015 0.03117 -0.00216 0.00040 -0.00034 A2 -0.00660 -0.00822 0.00055 0.00052 -0.00113 A3 -0.00097 -0.12527 0.00316 -0.01072 -0.00970 A4 -0.00526 0.01159 -0.00177 -0.00048 -0.00240 A5 -0.00263 0.00298 -0.00182 0.00184 0.00190 A6 0.00227 -0.00042 -0.00146 -0.00180 0.00267 A7 -0.03598 0.02406 0.03845 -0.03173 -0.00834 A8 0.05714 -0.40580 -0.04105 0.04071 0.04203 A9 0.02528 -0.11630 -0.01322 0.06863 0.01796 A10 -0.00736 0.00478 -0.00027 0.00250 0.00162 A11 -0.01556 0.06456 -0.02065 0.02708 -0.03365 A12 0.01360 -0.03680 0.00049 0.00027 -0.00194 A13 -0.00006 0.04330 -0.00069 0.00000 -0.01001 A14 -0.00434 0.03845 0.00517 -0.01037 -0.00246 D1 -0.00319 0.06651 0.00217 0.00042 0.00079 D2 0.00352 0.06477 0.00032 -0.00313 0.00379 D3 0.00234 -0.00335 0.00107 -0.00131 -0.00075 D4 -0.00783 0.00609 -0.00073 -0.00475 -0.00161 D5 -0.00199 0.00196 -0.00014 -0.00409 -0.00153 D6 0.00610 -0.00665 -0.01709 0.02994 0.01987 D7 0.02934 -0.15622 0.01034 -0.02226 0.01349 D8 -0.01475 0.08487 -0.00637 -0.01731 0.03314 D9 0.02285 -0.02112 -0.00212 0.00505 0.00575 D10 0.00348 0.01443 0.00446 0.02410 0.03441 D11 -0.00826 0.01276 -0.00191 -0.00291 -0.00044 D12 0.00080 -0.01438 0.00417 0.00463 0.01513 D13 -0.00008 -0.00430 -0.00388 -0.01659 -0.00293 A1 A2 A3 A4 A5 A1 0.26946 A2 0.07490 0.30167 A3 -0.13031 0.10177 1.33074 A4 0.00002 0.00886 -0.04659 0.25924 A5 -0.00137 0.00262 -0.00345 0.08742 0.25822 A6 0.00101 0.02964 0.14460 -0.01981 0.00453 A7 0.00496 -0.02080 0.09237 -0.00332 0.02745 A8 -0.25182 0.04831 0.72895 -0.03758 -0.06121 A9 -0.04136 -0.02442 0.01312 0.00201 -0.02261 A10 -0.00590 -0.00053 0.03276 -0.00746 0.01067 A11 0.00762 0.07165 0.40972 0.00403 -0.00570 A12 0.00850 0.00407 -0.00522 0.00086 0.00198 A13 -0.00891 -0.01130 -0.00318 -0.00484 -0.00556 A14 -0.00355 0.00378 0.08927 -0.00526 -0.00241 D1 -0.00209 -0.07140 -0.15959 -0.00253 0.00559 D2 0.08693 -0.05483 -0.34222 -0.00547 0.00166 D3 -0.00428 -0.00849 -0.00954 0.00609 -0.01557 D4 0.00043 -0.00035 -0.01278 0.02601 -0.00005 D5 -0.00109 0.00384 0.00607 -0.00587 -0.00113 D6 -0.00650 -0.02040 -0.02577 -0.01056 -0.01817 D7 -0.05460 -0.07808 -0.12480 -0.04436 0.01331 D8 0.07017 -0.14843 -0.88298 -0.00709 0.01298 D9 0.00074 0.00080 -0.01386 0.00547 -0.00241 D10 -0.00244 -0.08642 -0.52698 0.00188 -0.00723 D11 -0.00009 0.00783 -0.00595 0.00135 0.00359 D12 -0.00795 -0.00354 0.02819 0.00106 0.00671 D13 0.00137 -0.01335 -0.14164 -0.00137 -0.00624 A6 A7 A8 A9 A10 A6 0.29828 A7 0.01218 14.91415 A8 0.01178 -14.63309 19.38845 A9 -0.01216 -0.27631 3.75113 5.14227 A10 0.00620 -0.03197 0.08117 0.09211 0.17500 A11 -0.01464 0.10540 -0.07122 0.89378 0.02399 A12 -0.00028 -0.02702 0.02518 0.04311 -0.00368 A13 0.00356 0.00560 -0.06052 -0.26880 -0.00792 A14 -0.00165 -0.00198 -0.02751 -0.01658 -0.00503 D1 -0.00649 -0.01363 -0.36576 -0.07558 -0.00219 D2 -0.00553 0.01421 -0.35645 0.03888 -0.00400 D3 -0.00320 -0.04166 0.10481 -0.00828 -0.01855 D4 -0.00684 -0.02082 0.01026 -0.01613 -0.00908 D5 -0.02084 0.01941 0.00797 0.02462 -0.00817 D6 -0.01480 -1.97221 2.14096 -0.08936 0.15244 D7 0.01099 2.15205 0.00707 1.83056 -0.09436 D8 0.01486 0.17180 -0.04178 0.05209 -0.00636 D9 -0.00720 -0.14447 0.18694 0.01918 0.03580 D10 0.00286 -0.09201 1.89350 2.49910 -0.00553 D11 0.00370 -0.01383 -0.00500 -0.03616 -0.04064 D12 0.00001 -0.01657 -0.03687 -0.35566 0.00059 D13 0.00409 0.02713 0.09788 0.05392 0.00463 A11 A12 A13 A14 D1 A11 1.39412 A12 0.16426 0.30038 A13 -0.10258 0.00233 0.29239 A14 0.09498 -0.01739 0.06620 0.28888 D1 0.02187 -0.00286 0.00203 -0.00630 0.24267 D2 -0.11503 -0.00007 -0.00182 -0.01091 0.12820 D3 -0.02755 -0.00129 0.00052 0.00539 0.00203 D4 -0.00759 0.00086 -0.00435 -0.00291 0.00061 D5 0.01032 -0.00190 0.00402 -0.00314 0.00614 D6 0.03095 0.02260 0.05392 -0.01041 -0.03538 D7 -0.55030 -0.02443 -0.05090 -0.07535 -0.09034 D8 -0.89994 -0.03860 0.08489 -0.16975 0.06667 D9 -0.00429 0.02468 0.00469 0.00215 -0.00483 D10 -0.11322 -0.01411 -0.06690 -0.14092 0.00285 D11 0.00574 0.01947 0.00205 -0.00506 0.00453 D12 -0.16586 0.00004 0.00821 -0.06786 -0.00632 D13 -0.16295 0.00677 0.06465 -0.00488 -0.00077 D2 D3 D4 D5 D6 D2 0.27778 D3 0.00615 0.11453 D4 -0.00971 -0.00804 0.11757 D5 0.01277 -0.02894 -0.02399 0.10994 D6 0.02057 0.02833 0.00252 -0.00577 4.13060 D7 0.11350 -0.05670 -0.03880 -0.02189 -3.99088 D8 0.33273 0.00910 0.00125 -0.03783 0.69403 D9 0.01224 0.01576 0.00275 0.00134 0.45734 D10 0.15177 -0.00317 -0.01853 0.01762 0.04852 D11 -0.00514 -0.00648 -0.00374 -0.00113 -0.00996 D12 -0.00652 0.00027 0.00585 -0.00487 -0.02262 D13 0.02457 -0.00091 -0.00374 0.00682 0.03348 D7 D8 D9 D10 D11 D7 5.88756 D8 0.33570 1.80962 D9 -0.43583 -0.08605 0.26537 D10 1.28408 1.00176 0.02198 2.14168 D11 0.00672 0.00836 0.00709 -0.03865 0.10255 D12 0.03640 0.07381 -0.01159 -0.09978 -0.00554 D13 0.12923 0.29084 0.00403 0.26965 -0.01228 D12 D13 D12 0.22219 D13 -0.08674 0.23457 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 148.25111 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 60 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05116 -0.00003 0.00000 -0.00007 -0.00007 2.05109 B2 2.04883 0.00002 0.00000 0.00003 0.00003 2.04886 B3 2.84926 0.00004 0.00000 0.00014 0.00014 2.84940 B4 2.48621 0.00000 0.00000 0.00000 0.00000 2.48621 B5 2.02932 0.00000 -0.00001 0.00006 0.00005 2.02937 B6 2.02872 -0.00001 0.00000 -0.00001 -0.00002 2.02870 B7 2.03483 -0.00002 -0.00001 -0.00001 -0.00002 2.03481 B8 7.81471 -0.00007 -0.00008 0.00106 0.00098 7.81569 B9 6.73254 0.00003 0.00000 0.00019 0.00019 6.73273 B10 2.48630 0.00003 -0.00001 0.00010 0.00010 2.48639 B11 2.02952 0.00005 0.00004 -0.00008 -0.00004 2.02948 B12 2.84970 -0.00005 0.00000 -0.00014 -0.00014 2.84956 B13 2.03484 -0.00003 -0.00001 -0.00002 -0.00003 2.03481 B14 2.05146 -0.00001 0.00000 -0.00006 -0.00006 2.05140 B15 2.04882 0.00002 0.00001 0.00001 0.00002 2.04884 A1 1.88063 0.00001 0.00001 0.00014 0.00016 1.88079 A2 1.92751 -0.00004 -0.00001 -0.00022 -0.00023 1.92728 A3 2.17704 -0.00002 -0.00001 -0.00008 -0.00010 2.17695 A4 2.12562 -0.00003 0.00000 -0.00016 -0.00016 2.12546 A5 2.12729 -0.00002 0.00000 0.00000 0.00000 2.12729 A6 2.01599 0.00001 0.00000 0.00013 0.00012 2.01612 A7 1.55260 -0.00013 0.00001 -0.00019 -0.00018 1.55241 A8 1.31820 0.00007 0.00000 -0.00005 -0.00005 1.31815 A9 1.31794 -0.00001 -0.00001 0.00005 0.00005 1.31798 A10 1.40326 -0.00002 0.00009 -0.00073 -0.00064 1.40262 A11 2.17720 0.00000 0.00000 -0.00004 -0.00004 2.17716 A12 2.08890 0.00003 0.00001 0.00019 0.00021 2.08911 A13 1.91493 0.00000 0.00001 -0.00005 -0.00004 1.91489 A14 1.92789 -0.00003 0.00000 -0.00028 -0.00027 1.92761 D1 2.09106 -0.00003 -0.00002 -0.00005 -0.00007 2.09099 D2 0.38034 0.00001 0.00003 -0.00016 -0.00014 0.38020 D3 -0.03093 0.00001 0.00005 -0.00011 -0.00005 -0.03098 D4 3.10427 -0.00004 0.00007 -0.00053 -0.00046 3.10381 D5 3.09666 -0.00002 0.00002 -0.00024 -0.00021 3.09645 D6 1.12887 0.00012 0.00003 0.00033 0.00036 1.12923 D7 1.16599 -0.00002 0.00001 0.00023 0.00024 1.16624 D8 -0.91043 0.00001 -0.00001 -0.00005 -0.00006 -0.91049 D9 1.29771 0.00012 -0.00005 0.00066 0.00061 1.29833 D10 1.16606 -0.00004 0.00000 -0.00030 -0.00031 1.16576 D11 -1.92778 -0.00006 0.00001 -0.00101 -0.00100 -1.92878 D12 -3.83282 -0.00001 -0.00002 -0.00010 -0.00012 -3.83295 D13 0.37982 0.00003 -0.00001 0.00022 0.00021 0.38004 Item Value Threshold Pt 92 Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in energy=-2.386899D-07 Optimization completed. -- Optimized point # 92 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0854 -DE/DX = -0.0001 ! ! B2 1.0842 -DE/DX = 0.0 ! ! B3 1.5078 -DE/DX = -0.0001 ! ! B4 1.3156 -DE/DX = -0.0005 ! ! B5 1.0739 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0768 -DE/DX = 0.0 ! ! B8 4.1359 -DE/DX = 0.0 ! ! B9 3.5628 -DE/DX = 0.0019 ! ! B10 1.3157 -DE/DX = -0.0005 ! ! B11 1.074 -DE/DX = -0.0001 ! ! B12 1.5079 -DE/DX = -0.0003 ! ! B13 1.0768 -DE/DX = 0.0 ! ! B14 1.0856 -DE/DX = -0.0002 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.7614 -DE/DX = -0.0002 ! ! A2 110.4249 -DE/DX = -0.0002 ! ! A3 124.73 -DE/DX = -0.0013 ! ! A4 121.7798 -DE/DX = 0.0 ! ! A5 121.8849 -DE/DX = -0.0002 ! ! A6 115.5149 -DE/DX = 0.0 ! ! A7 88.9468 -DE/DX = -0.0026 ! ! A8 75.5242 -DE/DX = 0.0015 ! ! A9 75.515 -DE/DX = -0.0006 ! ! A10 80.364 -DE/DX = 0.0003 ! ! A11 124.742 -DE/DX = -0.0013 ! ! A12 119.6972 -DE/DX = 0.0001 ! ! A13 109.7152 -DE/DX = 0.0001 ! ! A14 110.444 -DE/DX = -0.0002 ! ! D1 119.805 -DE/DX = 0.0 ! ! D2 21.784 -DE/DX = -0.0002 ! ! D3 -1.7751 -DE/DX = -0.0004 ! ! D4 177.8353 -DE/DX = 0.0002 ! ! D5 177.4136 -DE/DX = 0.0 ! ! D6 64.7004 -DE/DX = 0.0003 ! ! D7 66.8204 -DE/DX = -0.0007 ! ! D8 -52.1672 -DE/DX = 0.0013 ! ! D9 74.3886 -DE/DX = 0.0001 ! ! D10 66.7929 -DE/DX = -0.0002 ! ! D11 -110.5111 -DE/DX = 0.0001 ! ! D12 -219.6118 -DE/DX = -0.0001 ! ! D13 21.7747 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.12257 NET REACTION COORDINATE UP TO THIS POINT = 9.12304 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.083927( 1) 3 3 H 1 1.083412( 2) 2 107.472( 16) 4 4 C 1 1.508118( 3) 3 110.400( 17) 2 119.777( 30) 0 5 5 C 4 1.315651( 4) 1 124.774( 18) 3 21.518( 31) 0 6 6 H 5 1.073178( 5) 4 121.626( 19) 1 -1.905( 32) 0 7 7 H 5 1.073364( 6) 4 121.762( 20) 1 177.601( 33) 0 8 8 H 4 1.075635( 7) 1 115.555( 21) 5 177.592( 34) 0 9 9 H 5 4.142650( 8) 4 88.354( 22) 1 64.857( 35) 0 10 10 C 5 3.579015( 9) 4 75.241( 23) 1 66.907( 36) 0 11 11 C 10 1.316092( 10) 5 75.193( 24) 4 -52.185( 37) 0 12 12 H 10 1.068384( 11) 5 80.407( 25) 4 74.652( 38) 0 13 13 C 11 1.507466( 12) 10 124.853( 26) 5 66.923( 39) 0 14 14 H 11 1.075697( 13) 10 119.784( 27) 5 -110.530( 40) 0 15 15 H 13 1.076701( 14) 11 109.846( 28) 10 -220.140( 41) 0 16 16 H 13 1.084545( 15) 11 110.192( 29) 10 21.472( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.083927 3 1 0 1.033425 0.000000 -0.325292 4 6 0 -0.712206 1.226895 -0.511773 5 6 0 -0.323291 1.944665 -1.543513 6 1 0 0.572341 1.710518 -2.086404 7 1 0 -0.888718 2.788691 -1.889955 8 1 0 -1.620651 1.484737 0.003237 9 1 0 -1.052389 -1.344164 -3.954648 10 6 0 -1.288880 -1.207121 -2.937513 11 6 0 -0.442435 -1.509665 -1.976213 12 1 0 -2.254983 -0.799728 -2.732281 13 6 0 -0.698097 -1.299477 -0.505529 14 1 0 0.528190 -1.902295 -2.222894 15 1 0 -0.321317 -2.138322 0.054525 16 1 0 -1.763916 -1.231083 -0.316872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083927 0.000000 3 H 1.083412 1.747531 0.000000 4 C 1.508118 2.135126 2.141792 0.000000 5 C 2.503731 3.284765 2.665795 1.315651 0.000000 6 H 2.757993 3.647526 2.497996 2.088879 1.073178 7 H 3.484042 4.172600 3.730898 2.090395 1.073364 8 H 2.197946 2.449254 3.058839 1.075635 2.070534 9 H 4.307382 5.319919 4.396547 4.310390 4.142650 10 C 3.427438 4.392076 3.697829 3.484423 3.579015 11 C 2.525917 3.440828 2.680073 3.115465 3.483363 12 H 3.631786 4.504216 4.152925 3.379056 3.560378 13 C 1.559339 2.168490 2.172394 2.526419 3.426710 14 H 2.973041 3.851335 2.734024 3.776023 3.998209 15 H 2.163017 2.394856 2.559689 3.434847 4.384577 16 H 2.174252 2.566944 3.056264 2.680622 3.696677 6 7 8 9 10 6 H 0.000000 7 H 1.826401 0.000000 8 H 3.037563 2.412508 0.000000 9 H 3.932069 4.622795 4.898005 0.000000 10 C 3.563867 4.150183 4.000523 1.053220 0.000000 11 C 3.378090 4.322323 3.777944 2.076930 1.316092 12 H 3.835655 3.931023 3.619974 1.799117 1.068384 13 C 3.629497 4.320427 2.976877 3.467556 2.504416 14 H 3.615660 4.911601 4.587501 2.410127 2.072605 15 H 4.493971 5.327139 3.849345 4.151942 3.279574 16 H 4.152391 4.404446 2.738370 3.708432 2.663455 11 12 13 14 15 11 C 0.000000 12 H 2.088296 0.000000 13 C 1.507466 2.762619 0.000000 14 H 1.075697 3.036640 2.194656 0.000000 15 H 2.129267 3.646531 1.076701 2.442133 0.000000 16 H 2.139470 2.502282 1.084545 3.055683 1.744165 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.4725 H2-C1-C4=109.837 H3-C1-C4=110.4 C1-C4-C5=124.7744 C4-C5-H6=121.6263 C4-C5-H7=121.7618 H6-C5-H7=116.6101 C1-C4-H8=115.5552 C5-C4-H8=119.6273 C4-C5-H9= 88.3544 H6-C5-H9= 71.2909 H7-C5-H9=110.1025 C4-C5-C10= 75.2413 H6-C5-C10= 80.5601 H7-C5-C10=115.1277 H9-C5-C10= 13.2685 C5-C10-C11= 75.1926 C5-C10-H12= 80.4066 C11-C10-H12=121.9329 C10-C11-C13=124.8527 C10-C11-H14=119.7841 C13-C11-H14=115.3186 C11-C13-H15=109.8456 C11-C13-H16=110.192 H15-C13-H16=107.6106 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737679 1.137832 0.250045 2 1 0 1.198156 2.082724 -0.014602 3 1 0 0.747712 1.062483 1.330787 4 6 0 1.514765 0.000221 -0.363468 5 6 0 1.773813 -1.141406 0.236964 6 1 0 1.462351 -1.329625 1.246556 7 1 0 2.299964 -1.934313 -0.259597 8 1 0 1.833725 0.150970 -1.379602 9 1 0 -2.294759 -1.921230 0.248912 10 6 0 -1.774082 -1.143420 -0.233977 11 6 0 -1.514721 0.000247 0.363397 12 1 0 -1.461317 -1.341127 -1.236241 13 6 0 -0.738736 1.136896 -0.251689 14 1 0 -1.831250 0.156139 1.379581 15 1 0 -1.196566 2.075692 0.009727 16 1 0 -0.750326 1.056061 -1.333155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9970564 2.7161216 1.9905767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2841606868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689805938 A.U. after 13 cycles Convg = 0.4881D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216408 0.000392092 -0.000996514 2 1 -0.000474704 0.000088905 0.001075485 3 1 0.000508696 -0.000157846 -0.000663990 4 6 0.000709745 0.000152927 0.000152028 5 6 -0.000035987 0.000546016 0.001358663 6 1 0.000329515 0.000339964 -0.000540219 7 1 0.000364459 0.000358369 -0.000069105 8 1 -0.000847221 -0.000123336 0.000352078 9 1 0.004372523 -0.002474569 -0.015510152 10 6 -0.000131581 -0.000594525 0.013739671 11 6 -0.000762193 -0.000028557 -0.000123530 12 1 -0.003889306 0.001268858 0.001804344 13 6 -0.003217448 0.004824094 -0.003232603 14 1 0.000692674 -0.000355025 -0.000623850 15 1 0.002429427 -0.004811614 0.003004038 16 1 0.000167811 0.000574246 0.000273655 ------------------------------------------------------------------- Cartesian Forces: Max 0.015510152 RMS 0.003436229 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.001075( 1) 3 H 1 0.000685( 2) 2 0.000972( 16) 4 C 1 -0.000548( 3) 3 0.000322( 17) 2 -0.000174( 30) 0 5 C 4 -0.000161( 4) 1 -0.001012( 18) 3 -0.000246( 31) 0 6 H 5 0.000474( 5) 4 0.001091( 19) 1 -0.000077( 32) 0 7 H 5 0.000112( 6) 4 0.000712( 20) 1 0.000622( 33) 0 8 H 4 0.000855( 7) 1 -0.000424( 21) 5 -0.000529( 34) 0 9 H 5 0.010222( 8) 4 0.097107( 22) 1 -0.021350( 35) 0 10 C 5 -0.005283( 9) 4 -0.098069( 23) 1 0.020531( 36) 0 11 C 10 -0.001003( 10) 5 -0.000200( 24) 4 0.000662( 37) 0 12 H 10 0.004347( 11) 5 -0.000095( 25) 4 -0.002079( 38) 0 13 C 11 0.000231( 12) 10 -0.001131( 26) 5 -0.001359( 39) 0 14 H 11 0.000898( 13) 10 -0.000877( 27) 5 -0.000098( 40) 0 15 H 13 0.006161( 14) 11 -0.000528( 28) 10 0.000419( 41) 0 16 H 13 -0.000081( 15) 11 0.000757( 29) 10 -0.001036( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.098069233 RMS 0.021894916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 93 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36736 B2 0.00433 0.36929 B3 0.01001 0.00816 0.46303 B4 0.01115 -0.00917 0.09741 0.79453 B5 0.00084 -0.00113 -0.00149 -0.00212 0.39482 B6 0.00133 -0.00033 0.00490 0.00907 0.00321 B7 0.00114 -0.00085 0.00364 0.00292 0.00039 B8 -0.00315 -0.00256 0.00377 0.00168 0.00084 B9 0.01728 0.01155 -0.05526 -0.05548 -0.00892 B10 -0.00585 -0.00026 -0.03412 -0.00895 0.00070 B11 -0.00160 0.00089 0.01052 0.00529 -0.00112 B12 -0.00562 0.00236 0.03442 -0.01805 0.00436 B13 0.00081 -0.00104 -0.00655 -0.00016 -0.00012 B14 0.00600 0.00167 -0.01293 -0.00759 -0.00026 B15 -0.00024 -0.00059 0.00802 -0.00393 0.00082 A1 0.00447 0.02247 -0.04070 -0.03846 0.00000 A2 -0.01031 0.00774 0.00411 0.00830 0.00386 A3 0.03246 -0.02813 0.11755 0.26328 -0.01901 A4 0.00061 -0.00318 -0.01527 0.00870 0.00131 A5 0.00177 -0.00197 0.00840 0.01325 -0.01987 A6 -0.00138 0.00421 0.03913 -0.04193 -0.00604 A7 -0.01556 0.00269 -0.03623 0.01774 0.02720 A8 0.08778 0.00334 -0.03964 0.06174 -0.04746 A9 0.00152 0.02860 -0.36810 -0.31421 0.00163 A10 0.00349 0.00311 0.01983 0.00786 0.00131 A11 -0.00236 -0.01499 -0.14666 -0.01629 0.00317 A12 0.00056 -0.00074 -0.00347 -0.00614 -0.00258 A13 0.00083 -0.00188 0.04287 0.02404 0.00090 A14 -0.00243 -0.00147 -0.01243 0.01467 0.00156 D1 -0.00274 0.00038 0.02122 -0.04485 0.00024 D2 -0.01495 0.01284 -0.00549 -0.07908 -0.00375 D3 -0.00195 -0.00193 -0.00681 0.00415 -0.00138 D4 -0.00146 -0.00109 0.00144 0.01003 0.00403 D5 0.00293 -0.00293 -0.00736 0.00512 -0.00110 D6 -0.02904 0.00392 0.03271 -0.00214 -0.01600 D7 0.05880 0.03408 0.01246 -0.04636 -0.00323 D8 -0.00745 0.03346 0.09723 -0.19845 -0.00212 D9 -0.00746 0.00377 0.00342 0.00477 -0.00362 D10 -0.00758 0.02448 -0.14677 -0.29425 0.00596 D11 -0.00070 -0.00183 0.00232 -0.00129 0.00157 D12 0.00173 0.00169 0.06856 0.05179 0.00261 D13 -0.00062 0.00317 0.00794 -0.04331 -0.00105 B6 B7 B8 B9 B10 B6 0.39392 B7 0.00153 0.38852 B8 0.00135 -0.00113 0.17437 B9 -0.00050 0.00318 -0.11786 0.39073 B10 0.00448 0.00421 0.00446 -0.04550 0.80507 B11 0.00038 -0.00094 -0.00169 -0.00580 0.01490 B12 0.00122 0.00568 0.00232 -0.07413 0.09089 B13 0.00007 -0.00103 -0.00121 0.00272 0.00855 B14 -0.00352 0.00085 -0.00545 0.00764 0.01855 B15 -0.00008 0.00025 0.00122 0.00735 -0.00179 A1 -0.00014 0.00238 -0.00204 -0.01698 0.01555 A2 -0.00202 0.00622 -0.00409 0.00300 0.01040 A3 0.01243 -0.02934 0.00481 -0.02183 -0.00098 A4 -0.01916 0.00351 0.00066 -0.01118 0.00033 A5 0.00260 -0.00217 0.00110 -0.00570 -0.00638 A6 0.00031 -0.00002 0.00024 0.00137 -0.01181 A7 0.01200 0.01290 1.36556 -0.82636 0.01753 A8 -0.01343 -0.02496 -1.34071 1.74679 -0.32511 A9 0.01058 0.00276 0.02756 0.93026 0.12015 A10 -0.00178 0.00022 0.00711 0.01958 0.00688 A11 0.00063 0.00440 0.01323 -0.01371 0.34364 A12 -0.00169 -0.00024 -0.00428 0.00667 0.04314 A13 0.00251 -0.00049 0.00022 -0.03127 -0.02708 A14 0.00086 0.00057 -0.00124 -0.01703 0.01918 D1 0.00173 0.00111 0.00465 -0.04299 0.04947 D2 0.00270 0.00096 0.00505 0.00235 0.01291 D3 -0.00036 -0.00260 0.00039 -0.01527 0.00059 D4 0.00164 0.00221 0.00022 0.00988 0.00279 D5 -0.00072 0.00345 0.00421 -0.00366 0.00063 D6 0.01193 -0.00333 -0.21343 0.12194 0.12142 D7 -0.00847 0.00211 0.21796 0.40704 -0.41280 D8 0.00288 0.00505 0.01337 0.12748 -0.20131 D9 -0.00040 -0.00227 -0.01450 0.01096 0.03744 D10 0.01092 0.00504 0.03345 0.50410 -0.03367 D11 0.00078 0.00082 0.01484 -0.01885 0.00729 D12 0.00174 0.00153 -0.00109 -0.02988 -0.04950 D13 0.00193 -0.00058 -0.00077 0.04827 -0.04045 B11 B12 B13 B14 B15 B11 0.39503 B12 -0.01596 0.44816 B13 -0.00230 0.01295 0.38725 B14 -0.00890 0.01682 0.00326 0.36941 B15 0.00098 0.00172 -0.00045 0.00362 0.37111 A1 0.00015 0.03117 -0.00216 0.00040 -0.00034 A2 -0.00660 -0.00822 0.00055 0.00052 -0.00113 A3 -0.00097 -0.12527 0.00316 -0.01072 -0.00970 A4 -0.00526 0.01159 -0.00177 -0.00048 -0.00240 A5 -0.00263 0.00298 -0.00182 0.00184 0.00190 A6 0.00227 -0.00042 -0.00146 -0.00180 0.00267 A7 -0.03598 0.02406 0.03845 -0.03173 -0.00834 A8 0.05714 -0.40580 -0.04105 0.04071 0.04203 A9 0.02528 -0.11630 -0.01322 0.06863 0.01796 A10 -0.00736 0.00478 -0.00027 0.00250 0.00162 A11 -0.01556 0.06456 -0.02065 0.02708 -0.03365 A12 0.01360 -0.03680 0.00049 0.00027 -0.00194 A13 -0.00006 0.04330 -0.00069 0.00000 -0.01001 A14 -0.00434 0.03845 0.00517 -0.01037 -0.00246 D1 -0.00319 0.06651 0.00217 0.00042 0.00079 D2 0.00352 0.06477 0.00032 -0.00313 0.00379 D3 0.00234 -0.00335 0.00107 -0.00131 -0.00075 D4 -0.00783 0.00609 -0.00073 -0.00475 -0.00161 D5 -0.00199 0.00196 -0.00014 -0.00409 -0.00153 D6 0.00610 -0.00665 -0.01709 0.02994 0.01987 D7 0.02934 -0.15622 0.01034 -0.02226 0.01349 D8 -0.01475 0.08487 -0.00637 -0.01731 0.03314 D9 0.02285 -0.02112 -0.00212 0.00505 0.00575 D10 0.00348 0.01443 0.00446 0.02410 0.03441 D11 -0.00826 0.01276 -0.00191 -0.00291 -0.00044 D12 0.00080 -0.01438 0.00417 0.00463 0.01513 D13 -0.00008 -0.00430 -0.00388 -0.01659 -0.00293 A1 A2 A3 A4 A5 A1 0.26946 A2 0.07490 0.30167 A3 -0.13031 0.10177 1.33074 A4 0.00002 0.00886 -0.04659 0.25924 A5 -0.00137 0.00262 -0.00345 0.08742 0.25822 A6 0.00101 0.02964 0.14460 -0.01981 0.00453 A7 0.00496 -0.02080 0.09237 -0.00332 0.02745 A8 -0.25182 0.04831 0.72895 -0.03758 -0.06121 A9 -0.04136 -0.02442 0.01312 0.00201 -0.02261 A10 -0.00590 -0.00053 0.03276 -0.00746 0.01067 A11 0.00762 0.07165 0.40972 0.00403 -0.00570 A12 0.00850 0.00407 -0.00522 0.00086 0.00198 A13 -0.00891 -0.01130 -0.00318 -0.00484 -0.00556 A14 -0.00355 0.00378 0.08927 -0.00526 -0.00241 D1 -0.00209 -0.07140 -0.15959 -0.00253 0.00559 D2 0.08693 -0.05483 -0.34222 -0.00547 0.00166 D3 -0.00428 -0.00849 -0.00954 0.00609 -0.01557 D4 0.00043 -0.00035 -0.01278 0.02601 -0.00005 D5 -0.00109 0.00384 0.00607 -0.00587 -0.00113 D6 -0.00650 -0.02040 -0.02577 -0.01056 -0.01817 D7 -0.05460 -0.07808 -0.12480 -0.04436 0.01331 D8 0.07017 -0.14843 -0.88298 -0.00709 0.01298 D9 0.00074 0.00080 -0.01386 0.00547 -0.00241 D10 -0.00244 -0.08642 -0.52698 0.00188 -0.00723 D11 -0.00009 0.00783 -0.00595 0.00135 0.00359 D12 -0.00795 -0.00354 0.02819 0.00106 0.00671 D13 0.00137 -0.01335 -0.14164 -0.00137 -0.00624 A6 A7 A8 A9 A10 A6 0.29828 A7 0.01218 14.91415 A8 0.01178 -14.63309 19.38845 A9 -0.01216 -0.27631 3.75113 5.14227 A10 0.00620 -0.03197 0.08117 0.09211 0.17500 A11 -0.01464 0.10540 -0.07122 0.89378 0.02399 A12 -0.00028 -0.02702 0.02518 0.04311 -0.00368 A13 0.00356 0.00560 -0.06052 -0.26880 -0.00792 A14 -0.00165 -0.00198 -0.02751 -0.01658 -0.00503 D1 -0.00649 -0.01363 -0.36576 -0.07558 -0.00219 D2 -0.00553 0.01421 -0.35645 0.03888 -0.00400 D3 -0.00320 -0.04166 0.10481 -0.00828 -0.01855 D4 -0.00684 -0.02082 0.01026 -0.01613 -0.00908 D5 -0.02084 0.01941 0.00797 0.02462 -0.00817 D6 -0.01480 -1.97221 2.14096 -0.08936 0.15244 D7 0.01099 2.15205 0.00707 1.83056 -0.09436 D8 0.01486 0.17180 -0.04178 0.05209 -0.00636 D9 -0.00720 -0.14447 0.18694 0.01918 0.03580 D10 0.00286 -0.09201 1.89350 2.49910 -0.00553 D11 0.00370 -0.01383 -0.00500 -0.03616 -0.04064 D12 0.00001 -0.01657 -0.03687 -0.35566 0.00059 D13 0.00409 0.02713 0.09788 0.05392 0.00463 A11 A12 A13 A14 D1 A11 1.39412 A12 0.16426 0.30038 A13 -0.10258 0.00233 0.29239 A14 0.09498 -0.01739 0.06620 0.28888 D1 0.02187 -0.00286 0.00203 -0.00630 0.24267 D2 -0.11503 -0.00007 -0.00182 -0.01091 0.12820 D3 -0.02755 -0.00129 0.00052 0.00539 0.00203 D4 -0.00759 0.00086 -0.00435 -0.00291 0.00061 D5 0.01032 -0.00190 0.00402 -0.00314 0.00614 D6 0.03095 0.02260 0.05392 -0.01041 -0.03538 D7 -0.55030 -0.02443 -0.05090 -0.07535 -0.09034 D8 -0.89994 -0.03860 0.08489 -0.16975 0.06667 D9 -0.00429 0.02468 0.00469 0.00215 -0.00483 D10 -0.11322 -0.01411 -0.06690 -0.14092 0.00285 D11 0.00574 0.01947 0.00205 -0.00506 0.00453 D12 -0.16586 0.00004 0.00821 -0.06786 -0.00632 D13 -0.16295 0.00677 0.06465 -0.00488 -0.00077 D2 D3 D4 D5 D6 D2 0.27778 D3 0.00615 0.11453 D4 -0.00971 -0.00804 0.11757 D5 0.01277 -0.02894 -0.02399 0.10994 D6 0.02057 0.02833 0.00252 -0.00577 4.13060 D7 0.11350 -0.05670 -0.03880 -0.02189 -3.99088 D8 0.33273 0.00910 0.00125 -0.03783 0.69403 D9 0.01224 0.01576 0.00275 0.00134 0.45734 D10 0.15177 -0.00317 -0.01853 0.01762 0.04852 D11 -0.00514 -0.00648 -0.00374 -0.00113 -0.00996 D12 -0.00652 0.00027 0.00585 -0.00487 -0.02262 D13 0.02457 -0.00091 -0.00374 0.00682 0.03348 D7 D8 D9 D10 D11 D7 5.88756 D8 0.33570 1.80962 D9 -0.43583 -0.08605 0.26537 D10 1.28408 1.00176 0.02198 2.14168 D11 0.00672 0.00836 0.00709 -0.03865 0.10255 D12 0.03640 0.07381 -0.01159 -0.09978 -0.00554 D13 0.12923 0.29084 0.00403 0.26965 -0.01228 D12 D13 D12 0.22219 D13 -0.08674 0.23457 ANGLE THETA= 81.85107 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 59 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04833 0.00092 0.00000 0.00299 0.00299 2.05132 B2 2.04735 0.00053 0.00000 0.00164 0.00164 2.04899 B3 2.84993 -0.00038 0.00000 -0.00041 -0.00041 2.84952 B4 2.48622 -0.00044 0.00000 -0.00005 -0.00005 2.48617 B5 2.02801 0.00029 0.00000 0.00084 0.00084 2.02885 B6 2.02836 0.00024 0.00000 0.00022 0.00022 2.02859 B7 2.03266 0.00073 0.00000 0.00208 0.00208 2.03474 B8 7.82847 0.01067 0.00000 0.02154 0.02154 7.85002 B9 6.76336 0.00464 0.00000 -0.00239 -0.00239 6.76097 B10 2.48705 -0.00231 0.00000 -0.00126 -0.00126 2.48580 B11 2.01895 0.00317 0.00000 0.01201 0.01201 2.03096 B12 2.84870 -0.00096 0.00000 -0.00025 -0.00025 2.84845 B13 2.03277 0.00077 0.00000 0.00175 0.00175 2.03452 B14 2.03467 0.00517 0.00000 0.01758 0.01758 2.05225 B15 2.04949 -0.00020 0.00000 -0.00048 -0.00048 2.04902 A1 1.87575 -0.00019 0.00000 0.00374 0.00374 1.87949 A2 1.92684 -0.00015 0.00000 0.00097 0.00097 1.92782 A3 2.17772 -0.00031 0.00000 0.00023 0.00023 2.17796 A4 2.12278 0.00040 0.00000 0.00229 0.00229 2.12507 A5 2.12514 -0.00010 0.00000 0.00175 0.00175 2.12689 A6 2.01682 -0.00003 0.00000 -0.00155 -0.00155 2.01527 A7 1.54208 0.00825 0.00000 0.00418 0.00418 1.54626 A8 1.31321 -0.00496 0.00000 -0.00002 -0.00002 1.31319 A9 1.31236 -0.00021 0.00000 0.00149 0.00149 1.31385 A10 1.40336 0.00096 0.00000 0.00001 0.00001 1.40336 A11 2.17909 -0.00198 0.00000 -0.00136 -0.00136 2.17773 A12 2.09063 0.00028 0.00000 -0.00156 -0.00156 2.08907 A13 1.91717 -0.00020 0.00000 -0.00223 -0.00223 1.91494 A14 1.92321 -0.00016 0.00000 0.00430 0.00430 1.92752 D1 2.09050 -0.00005 0.00000 0.00025 0.00025 2.09075 D2 0.37555 -0.00097 0.00000 -0.00105 -0.00105 0.37451 D3 -0.03324 -0.00115 0.00000 0.00199 0.00199 -0.03126 D4 3.09973 0.00046 0.00000 0.00364 0.00364 3.10336 D5 3.09957 0.00001 0.00000 -0.00323 -0.00323 3.09634 D6 1.13197 -0.00189 0.00000 -0.00213 -0.00213 1.12984 D7 1.16776 0.00138 0.00000 -0.00063 -0.00063 1.16712 D8 -0.91079 -0.00067 0.00000 0.00046 0.00046 -0.91033 D9 1.30292 0.00029 0.00000 -0.00207 -0.00207 1.30085 D10 1.16803 0.00002 0.00000 -0.00137 -0.00137 1.16666 D11 -1.92911 0.00032 0.00000 -0.00110 -0.00110 -1.93021 D12 -3.84216 -0.00064 0.00000 0.00319 0.00319 -3.83897 D13 0.37475 -0.00065 0.00000 0.00011 0.00011 0.37486 Item Value Threshold Pt 93 Converged? Maximum Force 0.010671 0.000450 NO RMS Force 0.002622 0.000300 NO Maximum Displacement 0.021542 0.001800 NO RMS Displacement 0.005046 0.001200 NO Predicted change in energy=-4.257081D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085511( 1) 3 3 H 1 1.084280( 2) 2 107.687( 16) 4 4 C 1 1.507903( 3) 3 110.456( 17) 2 119.791( 30) 0 5 5 C 4 1.315626( 4) 1 124.788( 18) 3 21.458( 31) 0 6 6 H 5 1.073621( 5) 4 121.758( 19) 1 -1.791( 32) 0 7 7 H 5 1.073482( 6) 4 121.862( 20) 1 177.810( 33) 0 8 8 H 4 1.076736( 7) 1 115.467( 21) 5 177.407( 34) 0 9 9 H 5 4.154050( 8) 4 88.594( 22) 1 64.735( 35) 0 10 10 C 5 3.577749( 9) 4 75.240( 23) 1 66.871( 36) 0 11 11 C 10 1.315426( 10) 5 75.278( 24) 4 -52.158( 37) 0 12 12 H 10 1.074740( 11) 5 80.407( 25) 4 74.533( 38) 0 13 13 C 11 1.507333( 12) 10 124.775( 26) 5 66.845( 39) 0 14 14 H 11 1.076622( 13) 10 119.695( 27) 5 -110.593( 40) 0 15 15 H 13 1.086004( 14) 11 109.718( 28) 10 -219.957( 41) 0 16 16 H 13 1.084293( 15) 11 110.438( 29) 10 21.478( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085511 3 1 0 1.033028 0.000000 -0.329419 4 6 0 -0.715338 1.226102 -0.508663 5 6 0 -0.331040 1.945053 -1.541279 6 1 0 0.561995 1.713222 -2.090283 7 1 0 -0.895914 2.790887 -1.884564 8 1 0 -1.624718 1.479729 0.009083 9 1 0 -1.052788 -1.345876 -3.971299 10 6 0 -1.294810 -1.206815 -2.933098 11 6 0 -0.445845 -1.509980 -1.975133 12 1 0 -2.266712 -0.799810 -2.721390 13 6 0 -0.698619 -1.299786 -0.504087 14 1 0 0.524428 -1.902756 -2.226954 15 1 0 -0.314042 -2.145506 0.058287 16 1 0 -1.762954 -1.230727 -0.308866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085511 0.000000 3 H 1.084280 1.751906 0.000000 4 C 1.507903 2.134578 2.142951 0.000000 5 C 2.503669 3.285246 2.666930 1.315626 0.000000 6 H 2.760480 3.651936 2.501528 2.090547 1.073621 7 H 3.484723 4.172896 3.732070 2.091475 1.073482 8 H 2.197587 2.447040 3.060686 1.076736 2.072137 9 H 4.323304 5.337703 4.407414 4.326521 4.154050 10 C 3.425785 4.391145 3.695183 3.483211 3.577749 11 C 2.525860 3.441855 2.678709 3.115976 3.484059 12 H 3.630929 4.502242 4.153253 3.377461 3.560023 13 C 1.559364 2.168948 2.172223 2.525947 3.426348 14 H 2.975707 3.855896 2.734921 3.778795 4.000951 15 H 2.169150 2.399376 2.562832 3.442413 4.392217 16 H 2.172118 2.562613 3.054935 2.678325 3.695240 6 7 8 9 10 6 H 0.000000 7 H 1.824604 0.000000 8 H 3.040324 2.415821 0.000000 9 H 3.937490 4.635934 4.914731 0.000000 10 C 3.561556 4.152128 3.997848 1.075069 0.000000 11 C 3.379058 4.325301 3.776933 2.092842 1.315426 12 H 3.836041 3.933507 3.614408 1.825943 1.074740 13 C 3.630893 4.321834 2.974342 3.485558 2.502835 14 H 3.618754 4.915779 4.589106 2.416705 2.071859 15 H 4.502618 5.336780 3.855207 4.174052 3.285031 16 H 4.152791 4.405448 2.732540 3.732427 2.665769 11 12 13 14 15 11 C 0.000000 12 H 2.092080 0.000000 13 C 1.507333 2.761399 0.000000 14 H 1.076622 3.041614 2.197200 0.000000 15 H 2.134493 3.653823 1.086004 2.446280 0.000000 16 H 2.142244 2.501947 1.084293 3.059870 1.752418 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6868 H2-C1-C4=109.7144 H3-C1-C4=110.4557 C1-C4-C5=124.7879 C4-C5-H6=121.7575 C4-C5-H7=121.8619 H6-C5-H7=116.3795 C1-C4-H8=115.4666 C5-C4-H8=119.6954 C4-C5-H9= 88.5939 H6-C5-H9= 70.9933 H7-C5-H9=110.2261 C4-C5-C10= 75.24 H6-C5-C10= 80.4975 H7-C5-C10=115.3401 H9-C5-C10= 13.5195 C5-C10-C11= 75.2782 C5-C10-H12= 80.4069 C11-C10-H12=121.834 C10-C11-C13=124.7749 C10-C11-H14=119.6949 C13-C11-H14=115.4849 C11-C13-H15=109.7181 C11-C13-H16=110.4385 H15-C13-H16=107.6961 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737562 1.137365 -0.251738 2 1 0 -1.198965 2.083022 0.015046 3 1 0 -0.744980 1.060729 -1.333281 4 6 0 -1.515197 0.000781 0.362452 5 6 0 -1.773757 -1.141762 -0.236392 6 1 0 -1.460638 -1.334620 -1.245066 7 1 0 -2.303263 -1.933742 0.258335 8 1 0 -1.832180 0.153341 1.380100 9 1 0 2.303726 -1.935333 -0.258896 10 6 0 1.772677 -1.142300 0.235936 11 6 0 1.515301 0.000555 -0.362383 12 1 0 1.457606 -1.337607 1.244724 13 6 0 0.738221 1.136696 0.251931 14 1 0 1.834936 0.154227 -1.378914 15 1 0 1.200232 2.082775 -0.014312 16 1 0 0.745421 1.059196 1.333427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9930160 2.7155048 1.9900819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1307720578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690202473 A.U. after 12 cycles Convg = 0.7672D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197053 0.000100968 -0.000266539 2 1 -0.000025068 0.000005674 -0.000085355 3 1 -0.000068559 0.000027894 -0.000111707 4 6 0.000004233 0.000101296 0.000100932 5 6 0.000275078 0.001008040 0.000958932 6 1 0.000224831 0.000171807 -0.000024304 7 1 0.000031053 0.000132143 0.000060371 8 1 -0.000028000 0.000027742 0.000024802 9 1 -0.000204729 -0.000009894 0.001082489 10 6 -0.000741966 -0.001097083 -0.001549600 11 6 0.000010329 -0.000352398 -0.000109307 12 1 0.000535828 -0.000473990 -0.000070494 13 6 -0.000209231 -0.000030942 0.000323974 14 1 0.000117664 0.000008546 -0.000051170 15 1 -0.000157449 0.000318375 -0.000230957 16 1 0.000038934 0.000061820 -0.000052065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549600 RMS 0.000424721 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000085( 1) 3 H 1 -0.000031( 2) 2 0.000052( 16) 4 C 1 -0.000217( 3) 3 -0.000151( 17) 2 -0.000011( 30) 0 5 C 4 -0.000432( 4) 1 -0.001329( 18) 3 -0.000149( 31) 0 6 H 5 0.000162( 5) 4 0.000222( 19) 1 -0.000355( 32) 0 7 H 5 0.000068( 6) 4 -0.000005( 20) 1 0.000227( 33) 0 8 H 4 0.000042( 7) 1 0.000021( 21) 5 0.000031( 34) 0 9 H 5 -0.000590( 8) 4 -0.007297( 22) 1 0.000330( 35) 0 10 C 5 0.002165( 9) 4 0.006298( 23) 1 -0.000648( 36) 0 11 C 10 -0.000217( 10) 5 -0.000585( 24) 4 0.001284( 37) 0 12 H 10 -0.000678( 11) 5 0.000387( 25) 4 -0.000290( 38) 0 13 C 11 0.000144( 12) 10 -0.001266( 26) 5 -0.000525( 39) 0 14 H 11 0.000115( 13) 10 -0.000047( 27) 5 0.000093( 40) 0 15 H 13 -0.000423( 14) 11 -0.000026( 28) 10 -0.000025( 41) 0 16 H 13 -0.000044( 15) 11 -0.000073( 29) 10 -0.000134( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007297310 RMS 0.001586121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 93 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36741 B2 0.00439 0.36935 B3 0.01018 0.00825 0.46290 B4 0.01105 -0.00923 0.09749 0.79447 B5 0.00058 -0.00128 -0.00133 -0.00223 0.39461 B6 0.00130 -0.00034 0.00492 0.00905 0.00319 B7 0.00108 -0.00087 0.00380 0.00282 0.00016 B8 -0.00236 -0.00182 0.00518 0.00085 -0.00150 B9 0.01654 0.01093 -0.05615 -0.05497 -0.00741 B10 -0.00601 -0.00037 -0.03418 -0.00892 0.00082 B11 -0.00081 0.00149 0.01100 0.00503 -0.00200 B12 -0.00586 0.00222 0.03453 -0.01814 0.00422 B13 0.00065 -0.00112 -0.00636 -0.00029 -0.00038 B14 0.00646 0.00211 -0.01206 -0.00810 -0.00169 B15 -0.00015 -0.00053 0.00797 -0.00390 0.00087 A1 0.00433 0.02242 -0.04050 -0.03859 -0.00029 A2 -0.01016 0.00785 0.00412 0.00830 0.00382 A3 0.03218 -0.02829 0.11772 0.26316 -0.01922 A4 0.00056 -0.00319 -0.01511 0.00859 0.00107 A5 0.00166 -0.00202 0.00856 0.01314 -0.02010 A6 -0.00152 0.00411 0.03911 -0.04193 -0.00600 A7 -0.00782 0.00983 -0.02265 0.00976 0.00474 A8 0.07928 -0.00425 -0.05290 0.06948 -0.02537 A9 0.00235 0.02911 -0.36838 -0.31399 0.00193 A10 0.00330 0.00298 0.01984 0.00785 0.00134 A11 -0.00239 -0.01500 -0.14663 -0.01631 0.00312 A12 0.00062 -0.00072 -0.00363 -0.00604 -0.00234 A13 0.00090 -0.00185 0.04276 0.02412 0.00106 A14 -0.00229 -0.00137 -0.01236 0.01463 0.00142 D1 -0.00272 0.00039 0.02119 -0.04482 0.00029 D2 -0.01500 0.01281 -0.00549 -0.07909 -0.00374 D3 -0.00177 -0.00181 -0.00684 0.00418 -0.00136 D4 -0.00138 -0.00103 0.00147 0.01001 0.00396 D5 0.00278 -0.00303 -0.00739 0.00512 -0.00104 D6 -0.03012 0.00275 0.02967 -0.00032 -0.01109 D7 0.05933 0.03491 0.01564 -0.04830 -0.00827 D8 -0.00668 0.03390 0.09681 -0.19815 -0.00161 D9 -0.00716 0.00391 0.00301 0.00504 -0.00304 D10 -0.00726 0.02465 -0.14703 -0.29407 0.00632 D11 -0.00086 -0.00193 0.00236 -0.00132 0.00154 D12 0.00170 0.00168 0.06865 0.05174 0.00249 D13 -0.00060 0.00317 0.00779 -0.04321 -0.00081 B6 B7 B8 B9 B10 B6 0.39391 B7 0.00150 0.38840 B8 0.00109 -0.00151 0.18424 B9 -0.00033 0.00329 -0.12648 0.39789 B10 0.00449 0.00416 0.00281 -0.04425 0.80525 B11 0.00029 -0.00079 0.00680 -0.01243 0.01388 B12 0.00121 0.00548 0.00012 -0.07266 0.09102 B13 0.00004 -0.00122 -0.00241 0.00339 0.00855 B14 -0.00368 0.00060 0.00038 0.00251 0.01756 B15 -0.00007 0.00032 0.00203 0.00681 -0.00184 A1 -0.00017 0.00220 -0.00304 -0.01648 0.01553 A2 -0.00203 0.00630 -0.00256 0.00188 0.01026 A3 0.01240 -0.02959 0.00235 -0.02023 -0.00085 A4 -0.01919 0.00339 0.00046 -0.01120 0.00026 A5 0.00257 -0.00232 0.00024 -0.00525 -0.00639 A6 0.00031 -0.00009 -0.00117 0.00239 -0.01168 A7 0.00947 0.00929 1.46202 -0.91034 0.00152 A8 -0.01094 -0.02194 -1.44411 1.83544 -0.30866 A9 0.01062 0.00337 0.03521 0.92504 0.11962 A10 -0.00177 0.00012 0.00522 0.02094 0.00705 A11 0.00062 0.00437 0.01306 -0.01362 0.34364 A12 -0.00166 -0.00011 -0.00389 0.00656 0.04319 A13 0.00253 -0.00039 0.00077 -0.03155 -0.02706 A14 0.00084 0.00060 0.00023 -0.01816 0.01901 D1 0.00174 0.00114 0.00483 -0.04307 0.04948 D2 0.00270 0.00094 0.00466 0.00263 0.01294 D3 -0.00036 -0.00247 0.00218 -0.01653 0.00045 D4 0.00163 0.00223 0.00103 0.00926 0.00270 D5 -0.00071 0.00338 0.00267 -0.00252 0.00078 D6 0.01248 -0.00217 -0.22864 0.13614 0.12443 D7 -0.00905 0.00057 0.22810 0.39635 -0.41544 D8 0.00295 0.00570 0.02017 0.12301 -0.20169 D9 -0.00034 -0.00187 -0.01221 0.00974 0.03746 D10 0.01097 0.00536 0.03612 0.50245 -0.03376 D11 0.00078 0.00072 0.01332 -0.01779 0.00740 D12 0.00173 0.00146 -0.00130 -0.02982 -0.04953 D13 0.00196 -0.00047 -0.00076 0.04842 -0.04036 B11 B12 B13 B14 B15 B11 0.40065 B12 -0.01688 0.44808 B13 -0.00251 0.01274 0.38699 B14 -0.00381 0.01548 0.00250 0.37284 B15 0.00132 0.00176 -0.00037 0.00411 0.37110 A1 0.00008 0.03093 -0.00243 -0.00022 -0.00025 A2 -0.00575 -0.00829 0.00060 0.00145 -0.00111 A3 -0.00190 -0.12541 0.00288 -0.01223 -0.00965 A4 -0.00501 0.01139 -0.00195 -0.00062 -0.00232 A5 -0.00272 0.00279 -0.00203 0.00130 0.00197 A6 0.00149 -0.00036 -0.00149 -0.00265 0.00265 A7 0.04646 0.00280 0.02691 0.02521 -0.00046 A8 -0.02828 -0.38475 -0.03013 -0.02047 0.03423 A9 0.02873 -0.11618 -0.01261 0.07329 0.01791 A10 -0.00836 0.00484 -0.00035 0.00136 0.00159 A11 -0.01558 0.06452 -0.02069 0.02697 -0.03363 A12 0.01345 -0.03660 0.00069 0.00053 -0.00201 A13 -0.00002 0.04343 -0.00054 0.00035 -0.01006 A14 -0.00338 0.03831 0.00514 -0.00949 -0.00240 D1 -0.00318 0.06655 0.00221 0.00053 0.00077 D2 0.00331 0.06478 0.00030 -0.00336 0.00379 D3 0.00323 -0.00336 0.00118 -0.00022 -0.00074 D4 -0.00732 0.00602 -0.00074 -0.00426 -0.00159 D5 -0.00288 0.00204 -0.00017 -0.00502 -0.00156 D6 -0.00894 -0.00210 -0.01426 0.02106 0.01819 D7 0.04200 -0.16079 0.00716 -0.01647 0.01519 D8 -0.01206 0.08520 -0.00564 -0.01314 0.03302 D9 0.02314 -0.02065 -0.00157 0.00649 0.00557 D10 0.00430 0.01470 0.00486 0.02574 0.03431 D11 -0.00899 0.01276 -0.00201 -0.00383 -0.00044 D12 0.00088 -0.01449 0.00407 0.00449 0.01517 D13 -0.00043 -0.00409 -0.00371 -0.01656 -0.00301 A1 A2 A3 A4 A5 A1 0.26919 A2 0.07497 0.30178 A3 -0.13062 0.10172 1.33052 A4 -0.00017 0.00895 -0.04684 0.25913 A5 -0.00159 0.00267 -0.00369 0.08727 0.25804 A6 0.00095 0.02955 0.14465 -0.01989 0.00448 A7 -0.00454 -0.00593 0.06868 -0.00520 0.01918 A8 -0.24303 0.03320 0.75227 -0.03633 -0.05350 A9 -0.04066 -0.02412 0.01342 0.00265 -0.02206 A10 -0.00600 -0.00065 0.03280 -0.00758 0.01060 A11 0.00758 0.07166 0.40967 0.00400 -0.00574 A12 0.00870 0.00399 -0.00497 0.00097 0.00214 A13 -0.00876 -0.01134 -0.00302 -0.00474 -0.00544 A14 -0.00355 0.00392 0.08912 -0.00521 -0.00242 D1 -0.00204 -0.07141 -0.15953 -0.00250 0.00563 D2 0.08691 -0.05485 -0.34221 -0.00549 0.00164 D3 -0.00415 -0.00840 -0.00952 0.00622 -0.01547 D4 0.00044 -0.00028 -0.01284 0.02605 -0.00005 D5 -0.00114 0.00373 0.00614 -0.00595 -0.00116 D6 -0.00405 -0.02332 -0.02059 -0.00975 -0.01607 D7 -0.05748 -0.07539 -0.13011 -0.04558 0.01088 D8 0.07097 -0.14827 -0.88245 -0.00642 0.01361 D9 0.00130 0.00068 -0.01324 0.00585 -0.00195 D10 -0.00201 -0.08642 -0.52660 0.00220 -0.00689 D11 -0.00021 0.00776 -0.00598 0.00123 0.00350 D12 -0.00806 -0.00350 0.02805 0.00100 0.00663 D13 0.00154 -0.01345 -0.14139 -0.00128 -0.00610 A6 A7 A8 A9 A10 A6 0.29837 A7 -0.00144 15.85611 A8 0.02562 -15.64205 20.46394 A9 -0.01245 -0.20246 3.67750 5.14234 A10 0.00631 -0.05018 0.09960 0.09181 0.17513 A11 -0.01464 0.10376 -0.06968 0.89389 0.02398 A12 -0.00021 -0.02330 0.02207 0.04249 -0.00357 A13 0.00359 0.01086 -0.06538 -0.26918 -0.00786 A14 -0.00178 0.01226 -0.04223 -0.01601 -0.00519 D1 -0.00648 -0.01199 -0.36727 -0.07570 -0.00217 D2 -0.00551 0.01043 -0.35263 0.03882 -0.00397 D3 -0.00329 -0.02432 0.08740 -0.00813 -0.01865 D4 -0.00691 -0.01288 0.00210 -0.01586 -0.00917 D5 -0.02073 0.00447 0.02320 0.02425 -0.00804 D6 -0.01212 -2.12135 2.30433 -0.10483 0.15607 D7 0.00853 2.25212 -0.10720 1.84580 -0.09775 D8 0.01470 0.23740 -0.10651 0.05145 -0.00648 D9 -0.00710 -0.12256 0.16644 0.01780 0.03599 D10 0.00285 -0.06633 1.86858 2.49841 -0.00549 D11 0.00377 -0.02851 0.00972 -0.03626 -0.04056 D12 -0.00003 -0.01857 -0.03520 -0.35533 0.00053 D13 0.00418 0.02718 0.09846 0.05326 0.00476 A11 A12 A13 A14 D1 A11 1.39411 A12 0.16429 0.30025 A13 -0.10256 0.00223 0.29231 A14 0.09498 -0.01742 0.06620 0.28904 D1 0.02188 -0.00289 0.00200 -0.00630 0.24266 D2 -0.11504 -0.00004 -0.00181 -0.01095 0.12820 D3 -0.02753 -0.00142 0.00045 0.00554 0.00201 D4 -0.00759 0.00084 -0.00436 -0.00282 0.00061 D5 0.01031 -0.00183 0.00404 -0.00329 0.00615 D6 0.03136 0.02141 0.05257 -0.01303 -0.03581 D7 -0.55077 -0.02285 -0.04931 -0.07313 -0.08984 D8 -0.89982 -0.03926 0.08445 -0.16931 0.06653 D9 -0.00420 0.02427 0.00438 0.00219 -0.00492 D10 -0.11315 -0.01444 -0.06713 -0.14079 0.00277 D11 0.00572 0.01958 0.00212 -0.00518 0.00455 D12 -0.16587 0.00011 0.00826 -0.06785 -0.00630 D13 -0.16292 0.00666 0.06455 -0.00494 -0.00079 D2 D3 D4 D5 D6 D2 0.27779 D3 0.00613 0.11460 D4 -0.00972 -0.00797 0.11762 D5 0.01279 -0.02905 -0.02406 0.11006 D6 0.02132 0.02479 0.00103 -0.00288 4.15172 D7 0.11279 -0.05330 -0.03750 -0.02451 -4.00185 D8 0.33270 0.00909 0.00144 -0.03805 0.67982 D9 0.01228 0.01551 0.00274 0.00143 0.45183 D10 0.15177 -0.00326 -0.01848 0.01759 0.04268 D11 -0.00513 -0.00653 -0.00380 -0.00105 -0.00694 D12 -0.00653 0.00034 0.00587 -0.00491 -0.02198 D13 0.02460 -0.00105 -0.00378 0.00691 0.03303 D7 D8 D9 D10 D11 D7 5.88864 D8 0.35015 1.80833 D9 -0.42951 -0.08765 0.26421 D10 1.29030 1.00082 0.02111 2.14111 D11 0.00380 0.00840 0.00732 -0.03856 0.10258 D12 0.03556 0.07417 -0.01137 -0.09961 -0.00560 D13 0.13009 0.29017 0.00367 0.26933 -0.01216 D12 D13 D12 0.22215 D13 -0.08669 0.23449 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 122.58611 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 59 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05132 -0.00006 -0.00022 -0.00007 -0.00029 2.05103 B2 2.04899 -0.00005 -0.00012 -0.00001 -0.00013 2.04886 B3 2.84952 -0.00004 0.00003 -0.00012 -0.00009 2.84943 B4 2.48617 -0.00009 0.00000 -0.00002 -0.00001 2.48616 B5 2.02885 0.00019 -0.00008 0.00055 0.00047 2.02932 B6 2.02859 0.00005 -0.00002 0.00013 0.00011 2.02870 B7 2.03474 0.00004 -0.00016 0.00019 0.00003 2.03477 B8 7.85002 -0.00046 -0.00086 0.00030 -0.00057 7.84945 B9 6.76097 0.00076 0.00081 0.00045 0.00126 6.76223 B10 2.48580 0.00016 0.00008 0.00032 0.00040 2.48620 B11 2.03096 -0.00064 -0.00086 -0.00070 -0.00157 2.02940 B12 2.84845 0.00011 0.00000 0.00056 0.00055 2.84900 B13 2.03452 0.00010 -0.00014 0.00036 0.00022 2.03475 B14 2.05225 -0.00040 -0.00130 0.00007 -0.00122 2.05103 B15 2.04902 -0.00006 0.00004 -0.00018 -0.00014 2.04888 A1 1.87949 0.00008 -0.00031 0.00088 0.00056 1.88005 A2 1.92782 -0.00004 -0.00006 -0.00063 -0.00069 1.92713 A3 2.17796 -0.00014 0.00001 -0.00038 -0.00038 2.17758 A4 2.12507 0.00010 -0.00018 0.00050 0.00032 2.12539 A5 2.12689 0.00003 -0.00014 0.00022 0.00008 2.12697 A6 2.01527 0.00003 0.00009 0.00050 0.00060 2.01587 A7 1.54626 -0.00094 -0.00045 0.00004 -0.00041 1.54585 A8 1.31319 0.00024 -0.00011 0.00003 -0.00008 1.31310 A9 1.31385 -0.00014 -0.00021 -0.00049 -0.00070 1.31315 A10 1.40336 0.00011 0.00003 0.00076 0.00079 1.40415 A11 2.17773 -0.00002 0.00012 -0.00016 -0.00005 2.17769 A12 2.08907 -0.00005 0.00011 -0.00006 0.00005 2.08912 A13 1.91494 -0.00005 0.00017 -0.00030 -0.00013 1.91481 A14 1.92752 -0.00002 -0.00032 -0.00017 -0.00049 1.92702 D1 2.09075 -0.00001 -0.00002 0.00000 -0.00002 2.09073 D2 0.37451 -0.00010 -0.00005 -0.00046 -0.00051 0.37400 D3 -0.03126 -0.00011 -0.00015 0.00011 -0.00004 -0.03130 D4 3.10336 0.00006 -0.00027 -0.00001 -0.00029 3.10308 D5 3.09634 0.00002 0.00024 0.00094 0.00119 3.09753 D6 1.12984 0.00001 0.00016 0.00074 0.00090 1.13074 D7 1.16712 -0.00009 0.00006 0.00061 0.00067 1.16780 D8 -0.91033 0.00013 -0.00003 -0.00082 -0.00085 -0.91118 D9 1.30085 -0.00020 0.00020 -0.00165 -0.00145 1.29940 D10 1.16666 -0.00010 0.00013 0.00031 0.00044 1.16711 D11 -1.93021 0.00005 0.00007 0.00077 0.00085 -1.92936 D12 -3.83897 -0.00002 -0.00037 -0.00033 -0.00070 -3.83967 D13 0.37486 -0.00008 -0.00013 -0.00039 -0.00052 0.37434 Item Value Threshold Pt 93 Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000640 0.001200 YES Predicted change in energy=-3.438761D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085360( 1) 3 3 H 1 1.084210( 2) 2 107.719( 16) 4 4 C 1 1.507855( 3) 3 110.416( 17) 2 119.790( 30) 0 5 5 C 4 1.315619( 4) 1 124.766( 18) 3 21.428( 31) 0 6 6 H 5 1.073870( 5) 4 121.776( 19) 1 -1.793( 32) 0 7 7 H 5 1.073540( 6) 4 121.867( 20) 1 177.793( 33) 0 8 8 H 4 1.076753( 7) 1 115.501( 21) 5 177.476( 34) 0 9 9 H 5 4.153750( 8) 4 88.570( 22) 1 64.787( 35) 0 10 10 C 5 3.578418( 9) 4 75.235( 23) 1 66.910( 36) 0 11 11 C 10 1.315638( 10) 5 75.238( 24) 4 -52.207( 37) 0 12 12 H 10 1.073912( 11) 5 80.452( 25) 4 74.450( 38) 0 13 13 C 11 1.507626( 12) 10 124.772( 26) 5 66.870( 39) 0 14 14 H 11 1.076741( 13) 10 119.698( 27) 5 -110.544( 40) 0 15 15 H 13 1.085356( 14) 11 109.711( 28) 10 -219.997( 41) 0 16 16 H 13 1.084221( 15) 11 110.410( 29) 10 21.448( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085360 3 1 0 1.032775 0.000000 -0.329979 4 6 0 -0.714725 1.226390 -0.508685 5 6 0 -0.329553 1.944965 -1.541229 6 1 0 0.563727 1.712740 -2.090154 7 1 0 -0.893862 2.791015 -1.885093 8 1 0 -1.623595 1.481508 0.009260 9 1 0 -1.056337 -1.345325 -3.970101 10 6 0 -1.297165 -1.206376 -2.933298 11 6 0 -0.447514 -1.509621 -1.975676 12 1 0 -2.268165 -0.799881 -2.720676 13 6 0 -0.699516 -1.299317 -0.504214 14 1 0 0.522845 -1.902153 -2.228050 15 1 0 -0.315497 -2.144921 0.057462 16 1 0 -1.763748 -1.229737 -0.309013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085360 0.000000 3 H 1.084210 1.752087 0.000000 4 C 1.507855 2.134442 2.142364 0.000000 5 C 2.503374 3.284884 2.665699 1.315619 0.000000 6 H 2.760437 3.651733 2.500340 2.090938 1.073870 7 H 3.484584 4.172810 3.730962 2.091564 1.073540 8 H 2.197957 2.447227 3.060434 1.076753 2.072041 9 H 4.322898 5.336987 4.407354 4.325716 4.153750 10 C 3.426692 4.391764 3.696111 3.483725 3.578418 11 C 2.526365 3.442262 2.679278 3.115963 3.483794 12 H 3.631316 4.502254 4.153486 3.378144 3.561388 13 C 1.559416 2.168938 2.172421 2.525757 3.426023 14 H 2.975863 3.856195 2.735121 3.778304 3.999828 15 H 2.168762 2.399333 2.562935 3.441751 4.391262 16 H 2.172222 2.562681 3.055034 2.678223 3.695131 6 7 8 9 10 6 H 0.000000 7 H 1.824635 0.000000 8 H 3.040623 2.415759 0.000000 9 H 3.938346 4.634971 4.914069 0.000000 10 C 3.563011 4.152170 3.998740 1.073436 0.000000 11 C 3.379249 4.324685 3.777564 2.091742 1.315638 12 H 3.838025 3.934646 3.615627 1.824034 1.073912 13 C 3.630906 4.321505 2.974990 3.484510 2.503252 14 H 3.617753 4.914316 4.589328 2.416322 2.072178 15 H 4.501871 5.335868 3.855442 4.172464 3.284690 16 H 4.153044 4.405357 2.733457 3.730597 2.665542 11 12 13 14 15 11 C 0.000000 12 H 2.091297 0.000000 13 C 1.507626 2.760942 0.000000 14 H 1.076741 3.040957 2.197542 0.000000 15 H 2.134171 3.652410 1.085356 2.446491 0.000000 16 H 2.142096 2.501066 1.084221 3.059960 1.751941 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.719 H2-C1-C4=109.7159 H3-C1-C4=110.4164 C1-C4-C5=124.7663 C4-C5-H6=121.7761 C4-C5-H7=121.8665 H6-C5-H7=116.3562 C1-C4-H8=115.5009 C5-C4-H8=119.6854 C4-C5-H9= 88.5704 H6-C5-H9= 71.0556 H7-C5-H9=110.1816 C4-C5-C10= 75.2352 H6-C5-C10= 80.5397 H7-C5-C10=115.2959 H9-C5-C10= 13.499 C5-C10-C11= 75.2382 C5-C10-H12= 80.452 C11-C10-H12=121.8068 C10-C11-C13=124.7723 C10-C11-H14=119.6979 C13-C11-H14=115.4837 C11-C13-H15=109.7106 C11-C13-H16=110.4103 H15-C13-H16=107.7055 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738390 1.137231 0.251478 2 1 0 1.200065 2.082473 -0.015690 3 1 0 0.746531 1.060021 1.332904 4 6 0 1.515055 0.000151 -0.362906 5 6 0 1.773296 -1.142161 0.236501 6 1 0 1.460748 -1.334555 1.245706 7 1 0 2.301854 -1.934945 -0.258077 8 1 0 1.832639 0.152150 -1.380469 9 1 0 -2.304325 -1.933484 0.257741 10 6 0 -1.773780 -1.141696 -0.236080 11 6 0 -1.515227 0.000858 0.362773 12 1 0 -1.459743 -1.335964 -1.244508 13 6 0 -0.737641 1.136998 -0.251621 14 1 0 -1.833789 0.154130 1.379826 15 1 0 -1.199076 2.082587 0.014720 16 1 0 -0.745463 1.059301 -1.333026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9933000 2.7150147 1.9899767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1326435148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690207370 A.U. after 12 cycles Convg = 0.8908D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054620 0.000123147 -0.000427453 2 1 0.000012781 -0.000014791 0.000008375 3 1 -0.000011229 -0.000045240 -0.000070702 4 6 0.000070143 0.000239221 0.000127657 5 6 0.000356535 0.001045271 0.000782657 6 1 0.000063446 0.000158260 0.000078954 7 1 0.000055499 0.000121425 0.000108440 8 1 -0.000046002 -0.000054154 -0.000006510 9 1 0.000086602 -0.000161182 -0.000082292 10 6 -0.000319573 -0.001265887 -0.000279843 11 6 -0.000032986 -0.000230368 -0.000182523 12 1 -0.000034078 -0.000224354 0.000038629 13 6 -0.000281392 0.000233474 -0.000067511 14 1 0.000034786 0.000018727 -0.000033224 15 1 -0.000004093 -0.000029193 0.000007944 16 1 -0.000005058 0.000085642 -0.000002598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265887 RMS 0.000299374 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000008( 1) 3 H 1 0.000011( 2) 2 -0.000026( 16) 4 C 1 -0.000190( 3) 3 -0.000013( 17) 2 0.000029( 30) 0 5 C 4 -0.000448( 4) 1 -0.001245( 18) 3 -0.000168( 31) 0 6 H 5 -0.000022( 5) 4 0.000130( 19) 1 -0.000302( 32) 0 7 H 5 0.000032( 6) 4 -0.000046( 20) 1 0.000289( 33) 0 8 H 4 0.000023( 7) 1 -0.000067( 21) 5 -0.000108( 34) 0 9 H 5 0.000161( 8) 4 0.000046( 22) 1 -0.000942( 35) 0 10 C 5 0.001619( 9) 4 -0.001296( 23) 1 0.000363( 36) 0 11 C 10 -0.000407( 10) 5 -0.000518( 24) 4 0.001074( 37) 0 12 H 10 -0.000046( 11) 5 0.000379( 25) 4 -0.000253( 38) 0 13 C 11 0.000028( 12) 10 -0.001104( 26) 5 -0.000510( 39) 0 14 H 11 0.000032( 13) 10 -0.000052( 27) 5 0.000055( 40) 0 15 H 13 0.000025( 14) 11 -0.000009( 28) 10 -0.000032( 41) 0 16 H 13 0.000010( 15) 11 0.000015( 29) 10 -0.000163( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001619097 RMS 0.000504508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 93 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36821 B2 0.00452 0.36921 B3 0.01011 0.00804 0.46266 B4 0.01064 -0.00947 0.09729 0.79447 B5 -0.00053 -0.00115 -0.00085 -0.00130 0.39553 B6 0.00104 -0.00035 0.00499 0.00923 0.00348 B7 0.00105 -0.00078 0.00392 0.00294 0.00001 B8 0.00139 -0.00298 0.00262 -0.00315 -0.00318 B9 0.01397 0.01189 -0.05417 -0.05202 -0.00660 B10 -0.00706 -0.00017 -0.03361 -0.00794 0.00153 B11 0.00212 0.00033 0.00868 0.00161 -0.00280 B12 -0.00564 0.00305 0.03553 -0.01731 0.00233 B13 0.00032 -0.00092 -0.00602 0.00017 -0.00041 B14 0.00881 0.00150 -0.01351 -0.01046 -0.00298 B15 0.00007 -0.00065 0.00775 -0.00420 0.00087 A1 0.00369 0.02232 -0.04043 -0.03825 0.00058 A2 -0.00894 0.00807 0.00406 0.00771 0.00206 A3 0.03204 -0.02889 0.11700 0.26256 -0.01788 A4 -0.00046 -0.00351 -0.01522 0.00893 0.00280 A5 0.00140 -0.00200 0.00866 0.01335 -0.01987 A6 -0.00210 0.00413 0.03931 -0.04149 -0.00543 A7 0.03032 -0.00023 -0.04652 -0.02897 -0.01577 A8 0.03588 0.00289 -0.03124 0.10845 0.00657 A9 0.00022 0.02698 -0.37048 -0.31502 0.00845 A10 0.00410 0.00369 0.02050 0.00812 -0.00091 A11 -0.00112 -0.01487 -0.14683 -0.01705 0.00151 A12 0.00044 -0.00085 -0.00374 -0.00606 -0.00190 A13 0.00083 -0.00200 0.04258 0.02399 0.00143 A14 -0.00191 -0.00155 -0.01270 0.01415 0.00137 D1 -0.00211 0.00066 0.02136 -0.04493 -0.00090 D2 -0.01545 0.01254 -0.00570 -0.07908 -0.00272 D3 -0.00211 -0.00239 -0.00748 0.00373 0.00018 D4 -0.00087 -0.00096 0.00142 0.00974 0.00328 D5 0.00172 -0.00312 -0.00719 0.00577 0.00025 D6 -0.03962 0.00211 0.03159 0.00560 0.00031 D7 0.06503 0.03390 0.01271 -0.05351 -0.01232 D8 -0.00924 0.03299 0.09638 -0.19744 0.00294 D9 -0.00796 0.00304 0.00213 0.00458 -0.00043 D10 -0.00821 0.02379 -0.14786 -0.29442 0.00904 D11 -0.00080 -0.00166 0.00269 -0.00104 0.00093 D12 0.00161 0.00165 0.06863 0.05176 0.00263 D13 -0.00116 0.00287 0.00757 -0.04317 0.00038 B6 B7 B8 B9 B10 B6 0.39399 B7 0.00149 0.38834 B8 0.00026 -0.00057 0.18178 B9 0.00020 0.00254 -0.12279 0.39378 B10 0.00475 0.00397 0.00213 -0.04420 0.80574 B11 -0.00030 0.00010 0.00194 -0.00724 0.01397 B12 0.00096 0.00499 0.01025 -0.08052 0.08880 B13 0.00010 -0.00136 -0.00119 0.00227 0.00840 B14 -0.00422 0.00111 0.00020 0.00375 0.01684 B15 -0.00011 0.00041 0.00130 0.00749 -0.00175 A1 0.00004 0.00221 -0.00593 -0.01451 0.01636 A2 -0.00243 0.00624 0.00355 -0.00235 0.00857 A3 0.01258 -0.02924 -0.00486 -0.01463 0.00072 A4 -0.01882 0.00352 -0.00612 -0.00650 0.00199 A5 0.00264 -0.00235 -0.00029 -0.00495 -0.00620 A6 0.00047 -0.00014 -0.00257 0.00322 -0.01119 A7 0.00067 0.01784 1.45626 -0.88791 -0.00951 A8 0.00004 -0.02908 -1.48679 1.84864 -0.28564 A9 0.01172 0.00451 0.00477 0.94799 0.12678 A10 -0.00216 -0.00025 0.01554 0.01320 0.00460 A11 0.00022 0.00437 0.01819 -0.01706 0.34214 A12 -0.00158 -0.00005 -0.00585 0.00801 0.04367 A13 0.00258 -0.00030 -0.00113 -0.03009 -0.02664 A14 0.00077 0.00074 -0.00075 -0.01721 0.01909 D1 0.00150 0.00102 0.00966 -0.04659 0.04825 D2 0.00290 0.00107 0.00028 0.00586 0.01402 D3 -0.00013 -0.00215 -0.00547 -0.01068 0.00218 D4 0.00147 0.00222 0.00330 0.00771 0.00205 D5 -0.00039 0.00336 -0.00129 0.00010 0.00196 D6 0.01538 -0.00241 -0.26320 0.15886 0.13482 D7 -0.01047 0.00156 0.23288 0.39527 -0.41828 D8 0.00389 0.00609 0.00242 0.13578 -0.19709 D9 0.00010 -0.00140 -0.02449 0.01903 0.04033 D10 0.01143 0.00582 0.02358 0.51187 -0.03080 D11 0.00070 0.00056 0.01660 -0.02034 0.00668 D12 0.00176 0.00147 -0.00187 -0.02941 -0.04938 D13 0.00219 -0.00033 -0.00574 0.05208 -0.03912 B11 B12 B13 B14 B15 B11 0.39413 B12 -0.00764 0.44400 B13 -0.00115 0.01138 0.38674 B14 -0.00559 0.02120 0.00308 0.37350 B15 0.00048 0.00262 -0.00022 0.00378 0.37100 A1 -0.00216 0.03070 -0.00218 -0.00205 -0.00042 A2 -0.00093 -0.00812 0.00003 0.00525 -0.00074 A3 -0.00849 -0.12249 0.00385 -0.01630 -0.01027 A4 -0.01041 0.01192 -0.00128 -0.00462 -0.00277 A5 -0.00304 0.00241 -0.00202 0.00093 0.00195 A6 0.00059 -0.00112 -0.00144 -0.00362 0.00261 A7 0.01486 0.09720 0.03667 0.03422 -0.00623 A8 -0.03797 -0.46981 -0.03437 -0.05819 0.03642 A9 0.00196 -0.10747 -0.00886 0.05563 0.01551 A10 0.00066 0.00208 -0.00160 0.00737 0.00240 A11 -0.01169 0.06524 -0.02111 0.03024 -0.03335 A12 0.01175 -0.03614 0.00092 -0.00063 -0.00216 A13 -0.00174 0.04413 -0.00029 -0.00073 -0.01022 A14 -0.00456 0.03967 0.00537 -0.00991 -0.00254 D1 0.00089 0.06581 0.00168 0.00342 0.00112 D2 -0.00043 0.06567 0.00080 -0.00595 0.00346 D3 -0.00363 -0.00073 0.00216 -0.00460 -0.00137 D4 -0.00557 0.00621 -0.00093 -0.00283 -0.00146 D5 -0.00582 0.00130 0.00013 -0.00756 -0.00177 D6 -0.03445 -0.00926 -0.01168 -0.00126 0.01643 D7 0.04250 -0.14924 0.00783 -0.01198 0.01483 D8 -0.02677 0.08713 -0.00377 -0.02386 0.03179 D9 0.01230 -0.01701 -0.00004 -0.00063 0.00459 D10 -0.00668 0.01812 0.00639 0.01845 0.03333 D11 -0.00599 0.01143 -0.00245 -0.00198 -0.00015 D12 0.00041 -0.01442 0.00413 0.00414 0.01513 D13 -0.00467 -0.00317 -0.00314 -0.01952 -0.00337 A1 A2 A3 A4 A5 A1 0.26970 A2 0.07398 0.30364 A3 -0.13046 0.10162 1.32843 A4 0.00067 0.00741 -0.04724 0.26028 A5 -0.00138 0.00226 -0.00342 0.08766 0.25810 A6 0.00141 0.02864 0.14518 -0.01903 0.00463 A7 -0.03415 0.05588 0.00157 -0.07048 0.01316 A8 -0.20902 -0.03623 0.81260 0.03356 -0.04497 A9 -0.03881 -0.02700 0.00715 0.00355 -0.02068 A10 -0.00669 0.00046 0.03479 -0.00802 0.01012 A11 0.00656 0.07362 0.40917 0.00230 -0.00612 A12 0.00885 0.00373 -0.00530 0.00111 0.00224 A13 -0.00870 -0.01141 -0.00352 -0.00479 -0.00537 A14 -0.00385 0.00456 0.08814 -0.00595 -0.00245 D1 -0.00254 -0.07052 -0.15899 -0.00309 0.00536 D2 0.08729 -0.05551 -0.34286 -0.00511 0.00187 D3 -0.00383 -0.00882 -0.01141 0.00612 -0.01515 D4 0.00003 0.00050 -0.01297 0.02539 -0.00021 D5 -0.00029 0.00209 0.00665 -0.00452 -0.00086 D6 0.00356 -0.03806 -0.01559 0.00330 -0.01334 D7 -0.06194 -0.06625 -0.13831 -0.05484 0.00979 D8 0.07307 -0.15207 -0.88386 -0.00367 0.01463 D9 0.00200 -0.00040 -0.01586 0.00612 -0.00140 D10 -0.00120 -0.08772 -0.52907 0.00268 -0.00631 D11 -0.00028 0.00781 -0.00502 0.00141 0.00338 D12 -0.00799 -0.00362 0.02801 0.00109 0.00666 D13 0.00201 -0.01426 -0.14206 -0.00078 -0.00584 A6 A7 A8 A9 A10 A6 0.29870 A7 -0.01697 15.97546 A8 0.04653 -16.23183 21.53078 A9 -0.00955 -0.49278 3.95764 5.12714 A10 0.00530 0.04853 0.00339 0.09637 0.17378 A11 -0.01551 0.15678 -0.13203 0.88967 0.02551 A12 -0.00001 -0.04224 0.04090 0.04184 -0.00339 A13 0.00374 -0.00693 -0.04902 -0.27062 -0.00741 A14 -0.00187 0.00496 -0.04074 -0.01987 -0.00390 D1 -0.00705 0.03534 -0.41622 -0.07527 -0.00222 D2 -0.00503 -0.03199 -0.30985 0.03775 -0.00369 D3 -0.00264 -0.09643 0.15466 -0.01334 -0.01702 D4 -0.00727 0.01027 -0.02454 -0.01733 -0.00862 D5 -0.02003 -0.03675 0.07256 0.02808 -0.00942 D6 -0.00589 -2.48292 2.74044 -0.06925 0.14327 D7 0.00584 2.32196 -0.24068 1.80816 -0.08484 D8 0.01693 0.06214 0.07874 0.05236 -0.00715 D9 -0.00595 -0.23951 0.27866 0.01129 0.03796 D10 0.00407 -0.18620 1.98506 2.49265 -0.00378 D11 0.00353 0.00206 -0.01777 -0.03341 -0.04147 D12 0.00004 -0.02422 -0.02923 -0.35531 0.00051 D13 0.00474 -0.02132 0.14786 0.05235 0.00497 A11 A12 A13 A14 D1 A11 1.39609 A12 0.16396 0.30023 A13 -0.10273 0.00216 0.29219 A14 0.09548 -0.01766 0.06595 0.28884 D1 0.02292 -0.00292 0.00211 -0.00573 0.24292 D2 -0.11585 -0.00006 -0.00195 -0.01148 0.12808 D3 -0.02833 -0.00167 0.00000 0.00454 0.00235 D4 -0.00679 0.00072 -0.00441 -0.00260 0.00100 D5 0.00868 -0.00154 0.00421 -0.00365 0.00525 D6 0.01669 0.02413 0.05416 -0.01620 -0.04400 D7 -0.54262 -0.02537 -0.05153 -0.07344 -0.08333 D8 -0.90411 -0.03900 0.08421 -0.17134 0.06517 D9 -0.00583 0.02399 0.00378 0.00062 -0.00469 D10 -0.11498 -0.01467 -0.06769 -0.14237 0.00287 D11 0.00595 0.01973 0.00234 -0.00474 0.00430 D12 -0.16601 0.00012 0.00826 -0.06791 -0.00634 D13 -0.16391 0.00666 0.06442 -0.00554 -0.00098 D2 D3 D4 D5 D6 D2 0.27780 D3 0.00565 0.11294 D4 -0.01003 -0.00823 0.11794 D5 0.01351 -0.02829 -0.02473 0.11141 D6 0.02787 0.03194 -0.00495 0.00918 4.25978 D7 0.10708 -0.06239 -0.03400 -0.03095 -4.05872 D8 0.33352 0.00846 -0.00021 -0.03439 0.71309 D9 0.01179 0.01331 0.00218 0.00292 0.46571 D10 0.15141 -0.00529 -0.01913 0.01924 0.05796 D11 -0.00483 -0.00567 -0.00374 -0.00128 -0.00922 D12 -0.00650 0.00032 0.00581 -0.00479 -0.02091 D13 0.02466 -0.00152 -0.00415 0.00777 0.04087 D7 D8 D9 D10 D11 D7 5.90526 D8 0.32558 1.81482 D9 -0.44460 -0.08751 0.26143 D10 1.27466 1.00149 0.01863 2.13893 D11 0.00754 0.00905 0.00851 -0.03743 0.10215 D12 0.03477 0.07437 -0.01137 -0.09959 -0.00558 D13 0.12351 0.29128 0.00324 0.26904 -0.01185 D12 D13 D12 0.22216 D13 -0.08665 0.23461 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 146.37937 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 60 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05103 0.00002 -0.00005 0.00010 0.00005 2.05108 B2 2.04886 -0.00001 -0.00002 -0.00002 -0.00004 2.04882 B3 2.84943 -0.00001 -0.00001 -0.00001 -0.00002 2.84941 B4 2.48616 -0.00001 0.00000 0.00000 0.00000 2.48616 B5 2.02932 0.00000 0.00008 -0.00010 -0.00002 2.02930 B6 2.02870 0.00000 0.00002 -0.00003 -0.00001 2.02869 B7 2.03477 0.00000 0.00000 -0.00001 -0.00001 2.03476 B8 7.84945 -0.00010 -0.00019 -0.00075 -0.00094 7.84851 B9 6.76223 0.00008 0.00016 -0.00012 0.00004 6.76227 B10 2.48620 0.00001 0.00007 -0.00007 0.00000 2.48619 B11 2.02940 -0.00009 -0.00028 0.00001 -0.00027 2.02913 B12 2.84900 0.00005 0.00009 0.00010 0.00019 2.84919 B13 2.03475 0.00001 0.00003 -0.00002 0.00001 2.03475 B14 2.05103 -0.00005 -0.00023 -0.00002 -0.00025 2.05078 B15 2.04888 -0.00001 -0.00002 0.00000 -0.00002 2.04886 A1 1.88005 -0.00001 0.00009 -0.00024 -0.00015 1.87990 A2 1.92713 0.00003 -0.00012 0.00027 0.00015 1.92728 A3 2.17758 -0.00002 -0.00006 -0.00003 -0.00010 2.17748 A4 2.12539 -0.00002 0.00005 -0.00023 -0.00018 2.12521 A5 2.12697 0.00000 0.00001 -0.00005 -0.00004 2.12693 A6 2.01587 0.00000 0.00010 -0.00012 -0.00002 2.01585 A7 1.54585 -0.00012 -0.00006 0.00008 0.00002 1.54586 A8 1.31310 0.00002 0.00000 0.00003 0.00002 1.31313 A9 1.31315 -0.00003 -0.00011 -0.00003 -0.00014 1.31302 A10 1.40415 0.00004 0.00013 0.00042 0.00055 1.40470 A11 2.17769 0.00001 -0.00001 -0.00002 -0.00003 2.17766 A12 2.08912 0.00000 0.00001 0.00004 0.00005 2.08917 A13 1.91481 -0.00001 -0.00002 0.00005 0.00003 1.91484 A14 1.92702 -0.00001 -0.00009 -0.00003 -0.00012 1.92691 D1 2.09073 0.00002 0.00000 0.00013 0.00013 2.09086 D2 0.37400 -0.00002 -0.00007 0.00006 -0.00001 0.37398 D3 -0.03130 -0.00004 -0.00001 -0.00029 -0.00030 -0.03160 D4 3.10308 0.00001 -0.00005 0.00004 -0.00001 3.10307 D5 3.09753 -0.00002 0.00020 -0.00042 -0.00022 3.09731 D6 1.13074 -0.00003 0.00015 -0.00020 -0.00005 1.13069 D7 1.16780 -0.00002 0.00011 -0.00016 -0.00005 1.16775 D8 -0.91118 0.00000 -0.00014 -0.00004 -0.00018 -0.91136 D9 1.29940 -0.00006 -0.00024 -0.00023 -0.00047 1.29893 D10 1.16711 0.00000 0.00007 0.00018 0.00025 1.16736 D11 -1.92936 0.00001 0.00014 0.00019 0.00033 -1.92903 D12 -3.83967 -0.00001 -0.00011 -0.00014 -0.00025 -3.83992 D13 0.37434 -0.00003 -0.00008 -0.00027 -0.00034 0.37399 Item Value Threshold Pt 93 Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in energy=-1.529736D-07 Optimization completed. -- Optimized point # 93 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0854 -DE/DX = 0.0 ! ! B2 1.0842 -DE/DX = 0.0 ! ! B3 1.5078 -DE/DX = -0.0002 ! ! B4 1.3156 -DE/DX = -0.0004 ! ! B5 1.0739 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0767 -DE/DX = 0.0 ! ! B8 4.1533 -DE/DX = 0.0002 ! ! B9 3.5784 -DE/DX = 0.0016 ! ! B10 1.3156 -DE/DX = -0.0004 ! ! B11 1.0738 -DE/DX = 0.0 ! ! B12 1.5077 -DE/DX = 0.0 ! ! B13 1.0767 -DE/DX = 0.0 ! ! B14 1.0852 -DE/DX = 0.0 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.7103 -DE/DX = 0.0 ! ! A2 110.4252 -DE/DX = 0.0 ! ! A3 124.7607 -DE/DX = -0.0012 ! ! A4 121.7658 -DE/DX = 0.0001 ! ! A5 121.864 -DE/DX = 0.0 ! ! A6 115.4996 -DE/DX = -0.0001 ! ! A7 88.5715 -DE/DX = 0.0 ! ! A8 75.2367 -DE/DX = -0.0013 ! ! A9 75.2302 -DE/DX = -0.0005 ! ! A10 80.4835 -DE/DX = 0.0004 ! ! A11 124.7705 -DE/DX = -0.0011 ! ! A12 119.7007 -DE/DX = -0.0001 ! ! A13 109.7123 -DE/DX = 0.0 ! ! A14 110.4037 -DE/DX = 0.0 ! ! D1 119.7975 -DE/DX = 0.0 ! ! D2 21.4278 -DE/DX = -0.0002 ! ! D3 -1.8104 -DE/DX = -0.0003 ! ! D4 177.7929 -DE/DX = 0.0003 ! ! D5 177.4629 -DE/DX = -0.0001 ! ! D6 64.784 -DE/DX = -0.0009 ! ! D7 66.907 -DE/DX = 0.0004 ! ! D8 -52.217 -DE/DX = 0.0011 ! ! D9 74.4234 -DE/DX = -0.0003 ! ! D10 66.8846 -DE/DX = -0.0005 ! ! D11 -110.5255 -DE/DX = 0.0001 ! ! D12 -220.0112 -DE/DX = 0.0 ! ! D13 21.4283 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.09719 NET REACTION COORDINATE UP TO THIS POINT = 9.21540 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.088624( 1) 3 3 H 1 1.083839( 2) 2 107.816( 16) 4 4 C 1 1.507223( 3) 3 110.593( 17) 2 119.932( 30) 0 5 5 C 4 1.315682( 4) 1 124.762( 18) 3 20.962( 31) 0 6 6 H 5 1.074272( 5) 4 121.828( 19) 1 -1.894( 32) 0 7 7 H 5 1.073488( 6) 4 121.912( 20) 1 177.965( 33) 0 8 8 H 4 1.078046( 7) 1 115.420( 21) 5 177.322( 34) 0 9 9 H 5 4.172624( 8) 4 88.292( 22) 1 64.742( 35) 0 10 10 C 5 3.594492( 9) 4 74.957( 23) 1 66.968( 36) 0 11 11 C 10 1.315740( 10) 5 74.941( 24) 4 -52.307( 37) 0 12 12 H 10 1.071750( 11) 5 80.816( 25) 4 73.965( 38) 0 13 13 C 11 1.509157( 12) 10 124.740( 26) 5 66.984( 39) 0 14 14 H 11 1.078503( 13) 10 119.615( 27) 5 -110.467( 40) 0 15 15 H 13 1.088863( 14) 11 109.542( 28) 10 -220.331( 41) 0 16 16 H 13 1.083226( 15) 11 110.507( 29) 10 20.887( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.088624 3 1 0 1.031864 0.000000 -0.331606 4 6 0 -0.720110 1.222724 -0.508043 5 6 0 -0.335711 1.946014 -1.537659 6 1 0 0.561833 1.722054 -2.083844 7 1 0 -0.901897 2.791177 -1.880455 8 1 0 -1.634503 1.468747 0.007265 9 1 0 -1.040301 -1.369616 -3.970957 10 6 0 -1.291180 -1.226676 -2.931031 11 6 0 -0.438890 -1.517356 -1.971719 12 1 0 -2.264927 -0.834443 -2.715120 13 6 0 -0.694743 -1.303043 -0.499929 14 1 0 0.536555 -1.902139 -2.223945 15 1 0 -0.305705 -2.149118 0.064365 16 1 0 -1.758158 -1.233456 -0.305803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088624 0.000000 3 H 1.083839 1.755505 0.000000 4 C 1.507223 2.136108 2.143735 0.000000 5 C 2.502812 3.285884 2.666795 1.315682 0.000000 6 H 2.761074 3.653173 2.501347 2.091855 1.074272 7 H 3.484279 4.173670 3.732163 2.092034 1.073488 8 H 2.197469 2.449113 3.062934 1.078046 2.073990 9 H 4.327421 5.343915 4.406199 4.337571 4.172624 10 C 3.429697 4.396533 3.695710 3.492356 3.594492 11 C 2.526395 3.443935 2.674969 3.119210 3.491989 12 H 3.632914 4.504959 4.152863 3.389629 3.583188 13 C 1.559012 2.168891 2.169661 2.525908 3.429601 14 H 2.975223 3.857348 2.728444 3.779986 4.005012 15 H 2.171706 2.400265 2.562147 3.445099 4.397442 16 H 2.169343 2.560657 3.050624 2.674186 3.694572 6 7 8 9 10 6 H 0.000000 7 H 1.823979 0.000000 8 H 3.043155 2.418475 0.000000 9 H 3.960613 4.658493 4.922970 0.000000 10 C 3.584186 4.171139 4.002094 1.079268 0.000000 11 C 3.392314 4.334301 3.776596 2.092958 1.315740 12 H 3.863258 3.962277 3.621256 1.833916 1.071750 13 C 3.638541 4.325668 2.970389 3.488821 2.504360 14 H 3.626988 4.920807 4.588536 2.412904 2.072881 15 H 4.511474 5.342686 3.854596 4.175054 3.285492 16 H 4.156781 4.405722 2.723087 3.737273 2.666446 11 12 13 14 15 11 C 0.000000 12 H 2.086486 0.000000 13 C 1.509157 2.755382 0.000000 14 H 1.078503 3.038014 2.201645 0.000000 15 H 2.136001 3.645883 1.088863 2.450870 0.000000 16 H 2.143908 2.494160 1.083226 3.064655 1.756440 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8156 H2-C1-C4=109.6986 H3-C1-C4=110.5933 C1-C4-C5=124.7621 C4-C5-H6=121.828 C4-C5-H7=121.9121 H6-C5-H7=116.2597 C1-C4-H8=115.4205 C5-C4-H8=119.7639 C4-C5-H9= 88.2918 H6-C5-H9= 71.2725 H7-C5-H9=110.5071 C4-C5-C10= 74.9572 H6-C5-C10= 80.8504 H7-C5-C10=115.5269 H9-C5-C10= 13.5144 C5-C10-C11= 74.9409 C5-C10-H12= 80.8156 C11-C10-H12=121.5002 C10-C11-C13=124.7405 C10-C11-H14=119.6153 C13-C11-H14=115.5993 C11-C13-H15=109.5417 C11-C13-H16=110.5075 H15-C13-H16=107.9264 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738115 1.134245 -0.252873 2 1 0 -1.199269 2.083702 0.013531 3 1 0 -0.741802 1.055547 -1.333844 4 6 0 -1.516643 0.000556 0.363865 5 6 0 -1.781538 -1.140621 -0.234939 6 1 0 -1.475116 -1.334287 -1.246206 7 1 0 -2.313651 -1.930904 0.259718 8 1 0 -1.827377 0.154045 1.384683 9 1 0 2.315180 -1.932318 -0.265149 10 6 0 1.781773 -1.140075 0.237489 11 6 0 1.516486 -0.000269 -0.363873 12 1 0 1.475300 -1.324830 1.247731 13 6 0 0.736952 1.135879 0.251797 14 1 0 1.831437 0.149847 -1.384383 15 1 0 1.200801 2.083610 -0.017040 16 1 0 0.741005 1.057294 1.332161 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0026448 2.7005241 1.9846706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9798246631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690205805 A.U. after 12 cycles Convg = 0.7740D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104059 -0.000733997 0.002117322 2 1 0.000282107 0.000213451 -0.002187287 3 1 0.000248075 0.000465598 0.000092074 4 6 -0.000701951 0.000191381 0.000045391 5 6 0.000684843 0.001332002 0.000859606 6 1 -0.000167360 0.000031808 0.000308752 7 1 -0.000176534 0.000009650 0.000068939 8 1 0.000836354 -0.000006952 -0.000462141 9 1 -0.001985885 0.000781250 0.003853613 10 6 0.002921637 -0.002951183 -0.003432801 11 6 0.000744830 -0.000451392 0.000061363 12 1 -0.001529271 0.000624367 -0.000885270 13 6 0.001585607 -0.001616060 -0.000162428 14 1 -0.001008173 0.000612123 0.000650954 15 1 -0.001162973 0.001977610 -0.000918141 16 1 -0.000675364 -0.000479654 -0.000009945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853613 RMS 0.001301314 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.002187( 1) 3 H 1 0.000208( 2) 2 -0.000580( 16) 4 C 1 0.000355( 3) 3 -0.000833( 17) 2 -0.000418( 30) 0 5 C 4 -0.000605( 4) 1 -0.001458( 18) 3 0.000037( 31) 0 6 H 5 -0.000303( 5) 4 -0.000270( 19) 1 -0.000208( 32) 0 7 H 5 0.000079( 6) 4 -0.000339( 20) 1 -0.000075( 33) 0 8 H 4 -0.000932( 7) 1 0.000340( 21) 5 0.000239( 34) 0 9 H 5 -0.002533( 8) 4 -0.025575( 22) 1 0.012387( 35) 0 10 C 5 0.003604( 9) 4 0.025850( 23) 1 -0.010958( 36) 0 11 C 10 -0.000619( 10) 5 -0.001305( 24) 4 0.002529( 37) 0 12 H 10 0.001440( 11) 5 0.000879( 25) 4 0.002237( 38) 0 13 C 11 -0.001037( 12) 10 -0.002175( 26) 5 0.000669( 39) 0 14 H 11 -0.001282( 13) 10 0.000750( 27) 5 0.000330( 40) 0 15 H 13 -0.002428( 14) 11 0.000862( 28) 10 -0.000367( 41) 0 16 H 13 0.000630( 15) 11 -0.000403( 29) 10 0.000959( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025850379 RMS 0.006283782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 94 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36821 B2 0.00452 0.36921 B3 0.01011 0.00804 0.46266 B4 0.01064 -0.00947 0.09729 0.79447 B5 -0.00053 -0.00115 -0.00085 -0.00130 0.39553 B6 0.00104 -0.00035 0.00499 0.00923 0.00348 B7 0.00105 -0.00078 0.00392 0.00294 0.00001 B8 0.00139 -0.00298 0.00262 -0.00315 -0.00318 B9 0.01397 0.01189 -0.05417 -0.05202 -0.00660 B10 -0.00706 -0.00017 -0.03361 -0.00794 0.00153 B11 0.00212 0.00033 0.00868 0.00161 -0.00280 B12 -0.00564 0.00305 0.03553 -0.01731 0.00233 B13 0.00032 -0.00092 -0.00602 0.00017 -0.00041 B14 0.00881 0.00150 -0.01351 -0.01046 -0.00298 B15 0.00007 -0.00065 0.00775 -0.00420 0.00087 A1 0.00369 0.02232 -0.04043 -0.03825 0.00058 A2 -0.00894 0.00807 0.00406 0.00771 0.00206 A3 0.03204 -0.02889 0.11700 0.26256 -0.01788 A4 -0.00046 -0.00351 -0.01522 0.00893 0.00280 A5 0.00140 -0.00200 0.00866 0.01335 -0.01987 A6 -0.00210 0.00413 0.03931 -0.04149 -0.00543 A7 0.03032 -0.00023 -0.04652 -0.02897 -0.01577 A8 0.03588 0.00289 -0.03124 0.10845 0.00657 A9 0.00022 0.02698 -0.37048 -0.31502 0.00845 A10 0.00410 0.00369 0.02050 0.00812 -0.00091 A11 -0.00112 -0.01487 -0.14683 -0.01705 0.00151 A12 0.00044 -0.00085 -0.00374 -0.00606 -0.00190 A13 0.00083 -0.00200 0.04258 0.02399 0.00143 A14 -0.00191 -0.00155 -0.01270 0.01415 0.00137 D1 -0.00211 0.00066 0.02136 -0.04493 -0.00090 D2 -0.01545 0.01254 -0.00570 -0.07908 -0.00272 D3 -0.00211 -0.00239 -0.00748 0.00373 0.00018 D4 -0.00087 -0.00096 0.00142 0.00974 0.00328 D5 0.00172 -0.00312 -0.00719 0.00577 0.00025 D6 -0.03962 0.00211 0.03159 0.00560 0.00031 D7 0.06503 0.03390 0.01271 -0.05351 -0.01232 D8 -0.00924 0.03299 0.09638 -0.19744 0.00294 D9 -0.00796 0.00304 0.00213 0.00458 -0.00043 D10 -0.00821 0.02379 -0.14786 -0.29442 0.00904 D11 -0.00080 -0.00166 0.00269 -0.00104 0.00093 D12 0.00161 0.00165 0.06863 0.05176 0.00263 D13 -0.00116 0.00287 0.00757 -0.04317 0.00038 B6 B7 B8 B9 B10 B6 0.39399 B7 0.00149 0.38834 B8 0.00026 -0.00057 0.18178 B9 0.00020 0.00254 -0.12279 0.39378 B10 0.00475 0.00397 0.00213 -0.04420 0.80574 B11 -0.00030 0.00010 0.00194 -0.00724 0.01397 B12 0.00096 0.00499 0.01025 -0.08052 0.08880 B13 0.00010 -0.00136 -0.00119 0.00227 0.00840 B14 -0.00422 0.00111 0.00020 0.00375 0.01684 B15 -0.00011 0.00041 0.00130 0.00749 -0.00175 A1 0.00004 0.00221 -0.00593 -0.01451 0.01636 A2 -0.00243 0.00624 0.00355 -0.00235 0.00857 A3 0.01258 -0.02924 -0.00486 -0.01463 0.00072 A4 -0.01882 0.00352 -0.00612 -0.00650 0.00199 A5 0.00264 -0.00235 -0.00029 -0.00495 -0.00620 A6 0.00047 -0.00014 -0.00257 0.00322 -0.01119 A7 0.00067 0.01784 1.45626 -0.88791 -0.00951 A8 0.00004 -0.02908 -1.48679 1.84864 -0.28564 A9 0.01172 0.00451 0.00477 0.94799 0.12678 A10 -0.00216 -0.00025 0.01554 0.01320 0.00460 A11 0.00022 0.00437 0.01819 -0.01706 0.34214 A12 -0.00158 -0.00005 -0.00585 0.00801 0.04367 A13 0.00258 -0.00030 -0.00113 -0.03009 -0.02664 A14 0.00077 0.00074 -0.00075 -0.01721 0.01909 D1 0.00150 0.00102 0.00966 -0.04659 0.04825 D2 0.00290 0.00107 0.00028 0.00586 0.01402 D3 -0.00013 -0.00215 -0.00547 -0.01068 0.00218 D4 0.00147 0.00222 0.00330 0.00771 0.00205 D5 -0.00039 0.00336 -0.00129 0.00010 0.00196 D6 0.01538 -0.00241 -0.26320 0.15886 0.13482 D7 -0.01047 0.00156 0.23288 0.39527 -0.41828 D8 0.00389 0.00609 0.00242 0.13578 -0.19709 D9 0.00010 -0.00140 -0.02449 0.01903 0.04033 D10 0.01143 0.00582 0.02358 0.51187 -0.03080 D11 0.00070 0.00056 0.01660 -0.02034 0.00668 D12 0.00176 0.00147 -0.00187 -0.02941 -0.04938 D13 0.00219 -0.00033 -0.00574 0.05208 -0.03912 B11 B12 B13 B14 B15 B11 0.39413 B12 -0.00764 0.44400 B13 -0.00115 0.01138 0.38674 B14 -0.00559 0.02120 0.00308 0.37350 B15 0.00048 0.00262 -0.00022 0.00378 0.37100 A1 -0.00216 0.03070 -0.00218 -0.00205 -0.00042 A2 -0.00093 -0.00812 0.00003 0.00525 -0.00074 A3 -0.00849 -0.12249 0.00385 -0.01630 -0.01027 A4 -0.01041 0.01192 -0.00128 -0.00462 -0.00277 A5 -0.00304 0.00241 -0.00202 0.00093 0.00195 A6 0.00059 -0.00112 -0.00144 -0.00362 0.00261 A7 0.01486 0.09720 0.03667 0.03422 -0.00623 A8 -0.03797 -0.46981 -0.03437 -0.05819 0.03642 A9 0.00196 -0.10747 -0.00886 0.05563 0.01551 A10 0.00066 0.00208 -0.00160 0.00737 0.00240 A11 -0.01169 0.06524 -0.02111 0.03024 -0.03335 A12 0.01175 -0.03614 0.00092 -0.00063 -0.00216 A13 -0.00174 0.04413 -0.00029 -0.00073 -0.01022 A14 -0.00456 0.03967 0.00537 -0.00991 -0.00254 D1 0.00089 0.06581 0.00168 0.00342 0.00112 D2 -0.00043 0.06567 0.00080 -0.00595 0.00346 D3 -0.00363 -0.00073 0.00216 -0.00460 -0.00137 D4 -0.00557 0.00621 -0.00093 -0.00283 -0.00146 D5 -0.00582 0.00130 0.00013 -0.00756 -0.00177 D6 -0.03445 -0.00926 -0.01168 -0.00126 0.01643 D7 0.04250 -0.14924 0.00783 -0.01198 0.01483 D8 -0.02677 0.08713 -0.00377 -0.02386 0.03179 D9 0.01230 -0.01701 -0.00004 -0.00063 0.00459 D10 -0.00668 0.01812 0.00639 0.01845 0.03333 D11 -0.00599 0.01143 -0.00245 -0.00198 -0.00015 D12 0.00041 -0.01442 0.00413 0.00414 0.01513 D13 -0.00467 -0.00317 -0.00314 -0.01952 -0.00337 A1 A2 A3 A4 A5 A1 0.26970 A2 0.07398 0.30364 A3 -0.13046 0.10162 1.32843 A4 0.00067 0.00741 -0.04724 0.26028 A5 -0.00138 0.00226 -0.00342 0.08766 0.25810 A6 0.00141 0.02864 0.14518 -0.01903 0.00463 A7 -0.03415 0.05588 0.00157 -0.07048 0.01316 A8 -0.20902 -0.03623 0.81260 0.03356 -0.04497 A9 -0.03881 -0.02700 0.00715 0.00355 -0.02068 A10 -0.00669 0.00046 0.03479 -0.00802 0.01012 A11 0.00656 0.07362 0.40917 0.00230 -0.00612 A12 0.00885 0.00373 -0.00530 0.00111 0.00224 A13 -0.00870 -0.01141 -0.00352 -0.00479 -0.00537 A14 -0.00385 0.00456 0.08814 -0.00595 -0.00245 D1 -0.00254 -0.07052 -0.15899 -0.00309 0.00536 D2 0.08729 -0.05551 -0.34286 -0.00511 0.00187 D3 -0.00383 -0.00882 -0.01141 0.00612 -0.01515 D4 0.00003 0.00050 -0.01297 0.02539 -0.00021 D5 -0.00029 0.00209 0.00665 -0.00452 -0.00086 D6 0.00356 -0.03806 -0.01559 0.00330 -0.01334 D7 -0.06194 -0.06625 -0.13831 -0.05484 0.00979 D8 0.07307 -0.15207 -0.88386 -0.00367 0.01463 D9 0.00200 -0.00040 -0.01586 0.00612 -0.00140 D10 -0.00120 -0.08772 -0.52907 0.00268 -0.00631 D11 -0.00028 0.00781 -0.00502 0.00141 0.00338 D12 -0.00799 -0.00362 0.02801 0.00109 0.00666 D13 0.00201 -0.01426 -0.14206 -0.00078 -0.00584 A6 A7 A8 A9 A10 A6 0.29870 A7 -0.01697 15.97546 A8 0.04653 -16.23183 21.53078 A9 -0.00955 -0.49278 3.95764 5.12714 A10 0.00530 0.04853 0.00339 0.09637 0.17378 A11 -0.01551 0.15678 -0.13203 0.88967 0.02551 A12 -0.00001 -0.04224 0.04090 0.04184 -0.00339 A13 0.00374 -0.00693 -0.04902 -0.27062 -0.00741 A14 -0.00187 0.00496 -0.04074 -0.01987 -0.00390 D1 -0.00705 0.03534 -0.41622 -0.07527 -0.00222 D2 -0.00503 -0.03199 -0.30985 0.03775 -0.00369 D3 -0.00264 -0.09643 0.15466 -0.01334 -0.01702 D4 -0.00727 0.01027 -0.02454 -0.01733 -0.00862 D5 -0.02003 -0.03675 0.07256 0.02808 -0.00942 D6 -0.00589 -2.48292 2.74044 -0.06925 0.14327 D7 0.00584 2.32196 -0.24068 1.80816 -0.08484 D8 0.01693 0.06214 0.07874 0.05236 -0.00715 D9 -0.00595 -0.23951 0.27866 0.01129 0.03796 D10 0.00407 -0.18620 1.98506 2.49265 -0.00378 D11 0.00353 0.00206 -0.01777 -0.03341 -0.04147 D12 0.00004 -0.02422 -0.02923 -0.35531 0.00051 D13 0.00474 -0.02132 0.14786 0.05235 0.00497 A11 A12 A13 A14 D1 A11 1.39609 A12 0.16396 0.30023 A13 -0.10273 0.00216 0.29219 A14 0.09548 -0.01766 0.06595 0.28884 D1 0.02292 -0.00292 0.00211 -0.00573 0.24292 D2 -0.11585 -0.00006 -0.00195 -0.01148 0.12808 D3 -0.02833 -0.00167 0.00000 0.00454 0.00235 D4 -0.00679 0.00072 -0.00441 -0.00260 0.00100 D5 0.00868 -0.00154 0.00421 -0.00365 0.00525 D6 0.01669 0.02413 0.05416 -0.01620 -0.04400 D7 -0.54262 -0.02537 -0.05153 -0.07344 -0.08333 D8 -0.90411 -0.03900 0.08421 -0.17134 0.06517 D9 -0.00583 0.02399 0.00378 0.00062 -0.00469 D10 -0.11498 -0.01467 -0.06769 -0.14237 0.00287 D11 0.00595 0.01973 0.00234 -0.00474 0.00430 D12 -0.16601 0.00012 0.00826 -0.06791 -0.00634 D13 -0.16391 0.00666 0.06442 -0.00554 -0.00098 D2 D3 D4 D5 D6 D2 0.27780 D3 0.00565 0.11294 D4 -0.01003 -0.00823 0.11794 D5 0.01351 -0.02829 -0.02473 0.11141 D6 0.02787 0.03194 -0.00495 0.00918 4.25978 D7 0.10708 -0.06239 -0.03400 -0.03095 -4.05872 D8 0.33352 0.00846 -0.00021 -0.03439 0.71309 D9 0.01179 0.01331 0.00218 0.00292 0.46571 D10 0.15141 -0.00529 -0.01913 0.01924 0.05796 D11 -0.00483 -0.00567 -0.00374 -0.00128 -0.00922 D12 -0.00650 0.00032 0.00581 -0.00479 -0.02091 D13 0.02466 -0.00152 -0.00415 0.00777 0.04087 D7 D8 D9 D10 D11 D7 5.90526 D8 0.32558 1.81482 D9 -0.44460 -0.08751 0.26143 D10 1.27466 1.00149 0.01863 2.13893 D11 0.00754 0.00905 0.00851 -0.03743 0.10215 D12 0.03477 0.07437 -0.01137 -0.09959 -0.00558 D13 0.12351 0.29128 0.00324 0.26904 -0.01185 D12 D13 D12 0.22216 D13 -0.08665 0.23461 ANGLE THETA= 77.47809 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05720 -0.00222 0.00000 -0.00537 -0.00537 2.05183 B2 2.04816 0.00022 0.00000 0.00060 0.00060 2.04876 B3 2.84824 0.00023 0.00000 0.00086 0.00086 2.84910 B4 2.48628 -0.00022 0.00000 -0.00009 -0.00009 2.48619 B5 2.03008 -0.00028 0.00000 -0.00079 -0.00079 2.02930 B6 2.02860 0.00007 0.00000 0.00001 0.00001 2.02861 B7 2.03721 -0.00095 0.00000 -0.00230 -0.00230 2.03491 B8 7.88512 -0.00214 0.00000 -0.00708 -0.00708 7.87804 B9 6.79260 0.00173 0.00000 0.00081 0.00081 6.79341 B10 2.48639 0.00010 0.00000 -0.00039 -0.00039 2.48600 B11 2.02531 0.00168 0.00000 0.00359 0.00359 2.02891 B12 2.85189 -0.00014 0.00000 -0.00113 -0.00113 2.85076 B13 2.03808 -0.00129 0.00000 -0.00305 -0.00305 2.03502 B14 2.05765 -0.00240 0.00000 -0.00591 -0.00591 2.05174 B15 2.04700 0.00067 0.00000 0.00170 0.00170 2.04871 A1 1.88174 -0.00023 0.00000 -0.00164 -0.00164 1.88010 A2 1.93022 -0.00035 0.00000 -0.00186 -0.00186 1.92835 A3 2.17751 -0.00036 0.00000 -0.00022 -0.00022 2.17729 A4 2.12630 -0.00007 0.00000 -0.00085 -0.00085 2.12545 A5 2.12777 -0.00016 0.00000 -0.00070 -0.00070 2.12707 A6 2.01447 0.00012 0.00000 0.00105 0.00105 2.01551 A7 1.54098 -0.00318 0.00000 -0.00099 -0.00099 1.53999 A8 1.30825 0.00114 0.00000 -0.00047 -0.00047 1.30779 A9 1.30797 -0.00047 0.00000 -0.00080 -0.00080 1.30717 A10 1.41050 0.00039 0.00000 0.00184 0.00184 1.41234 A11 2.17713 0.00020 0.00000 0.00036 0.00036 2.17749 A12 2.08768 0.00014 0.00000 0.00120 0.00120 2.08888 A13 1.91186 0.00044 0.00000 0.00230 0.00230 1.91417 A14 1.92872 -0.00010 0.00000 -0.00148 -0.00148 1.92724 D1 2.09321 -0.00031 0.00000 -0.00199 -0.00199 2.09121 D2 0.36585 0.00002 0.00000 0.00051 0.00051 0.36637 D3 -0.03306 -0.00005 0.00000 0.00106 0.00106 -0.03200 D4 3.10607 -0.00005 0.00000 -0.00109 -0.00109 3.10499 D5 3.09486 0.00009 0.00000 0.00249 0.00249 3.09735 D6 1.12996 0.00134 0.00000 0.00224 0.00224 1.13220 D7 1.16881 -0.00083 0.00000 0.00063 0.00063 1.16945 D8 -0.91292 0.00048 0.00000 -0.00091 -0.00091 -0.91383 D9 1.29093 0.00082 0.00000 0.00326 0.00326 1.29420 D10 1.16908 -0.00004 0.00000 0.00127 0.00127 1.17035 D11 -1.92801 0.00016 0.00000 0.00285 0.00285 -1.92516 D12 -3.84551 -0.00027 0.00000 -0.00175 -0.00175 -3.84726 D13 0.36455 0.00031 0.00000 0.00104 0.00104 0.36559 Item Value Threshold Pt 94 Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.007080 0.001800 NO RMS Displacement 0.002259 0.001200 NO Predicted change in energy=-5.469275D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085784( 1) 3 3 H 1 1.084157( 2) 2 107.722( 16) 4 4 C 1 1.507679( 3) 3 110.487( 17) 2 119.818( 30) 0 5 5 C 4 1.315635( 4) 1 124.750( 18) 3 20.991( 31) 0 6 6 H 5 1.073857( 5) 4 121.779( 19) 1 -1.834( 32) 0 7 7 H 5 1.073492( 6) 4 121.872( 20) 1 177.903( 33) 0 8 8 H 4 1.076830( 7) 1 115.480( 21) 5 177.465( 34) 0 9 9 H 5 4.168878( 8) 4 88.235( 22) 1 64.870( 35) 0 10 10 C 5 3.594920( 9) 4 74.931( 23) 1 67.004( 36) 0 11 11 C 10 1.315533( 10) 5 74.895( 24) 4 -52.358( 37) 0 12 12 H 10 1.073650( 11) 5 80.921( 25) 4 74.152( 38) 0 13 13 C 11 1.508559( 12) 10 124.761( 26) 5 67.056( 39) 0 14 14 H 11 1.076887( 13) 10 119.684( 27) 5 -110.304( 40) 0 15 15 H 13 1.085735( 14) 11 109.674( 28) 10 -220.432( 41) 0 16 16 H 13 1.084128( 15) 11 110.423( 29) 10 20.947( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085784 3 1 0 1.032711 0.000000 -0.330008 4 6 0 -0.716393 1.225351 -0.508323 5 6 0 -0.327891 1.948740 -1.536268 6 1 0 0.569648 1.721949 -2.080472 7 1 0 -0.892246 2.794940 -1.879536 8 1 0 -1.629179 1.474883 0.005600 9 1 0 -1.044404 -1.358975 -3.970437 10 6 0 -1.290517 -1.220342 -2.934023 11 6 0 -0.439962 -1.513204 -1.974119 12 1 0 -2.266127 -0.824886 -2.723014 13 6 0 -0.696879 -1.300710 -0.502864 14 1 0 0.534712 -1.896959 -2.223976 15 1 0 -0.312892 -2.145373 0.060979 16 1 0 -1.761620 -1.231274 -0.310930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085784 0.000000 3 H 1.084157 1.752415 0.000000 4 C 1.507679 2.134450 2.143046 0.000000 5 C 2.503041 3.283329 2.665312 1.315635 0.000000 6 H 2.760067 3.648943 2.498732 2.090972 1.073857 7 H 3.484314 4.171440 3.730708 2.091592 1.073492 8 H 2.197621 2.448735 3.061629 1.076830 2.072498 9 H 4.324576 5.338816 4.406126 4.332731 4.168878 10 C 3.429746 4.394714 3.696961 3.492142 3.594920 11 C 2.525965 3.441854 2.676127 3.118438 3.491322 12 H 3.637386 4.508071 4.158034 3.392640 3.585823 13 C 1.558961 2.168246 2.170992 2.526142 3.429723 14 H 2.971605 3.852126 2.726458 3.775916 4.000803 15 H 2.168927 2.398073 2.562449 3.442194 4.394676 16 H 2.171639 2.563230 3.053634 2.677026 3.697231 6 7 8 9 10 6 H 0.000000 7 H 1.824505 0.000000 8 H 3.040983 2.416476 0.000000 9 H 3.958436 4.652959 4.917477 0.000000 10 C 3.584109 4.170498 4.002539 1.074218 0.000000 11 C 3.390699 4.332852 3.776532 2.091511 1.315533 12 H 3.865339 3.962593 3.624911 1.825903 1.073650 13 C 3.637225 4.325245 2.971808 3.485431 2.503876 14 H 3.621921 4.916173 4.585058 2.415194 2.072061 15 H 4.507868 5.339282 3.852523 4.172031 3.283515 16 H 4.157837 4.407576 2.727823 3.731312 2.665084 11 12 13 14 15 11 C 0.000000 12 H 2.090336 0.000000 13 C 1.508559 2.760075 0.000000 14 H 1.076887 3.040243 2.198761 0.000000 15 H 2.134809 3.648209 1.085735 2.449726 0.000000 16 H 2.143003 2.497564 1.084128 3.062028 1.752913 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7215 H2-C1-C4=109.7037 H3-C1-C4=110.4866 C1-C4-C5=124.7498 C4-C5-H6=121.7793 C4-C5-H7=121.872 H6-C5-H7=116.3483 C1-C4-H8=115.4804 C5-C4-H8=119.7219 C4-C5-H9= 88.2349 H6-C5-H9= 71.3482 H7-C5-H9=110.3877 C4-C5-C10= 74.9306 H6-C5-C10= 80.8274 H7-C5-C10=115.4542 H9-C5-C10= 13.47 C5-C10-C11= 74.8952 C5-C10-H12= 80.9213 C11-C10-H12=121.7423 C10-C11-C13=124.7612 C10-C11-H14=119.684 C13-C11-H14=115.5067 C11-C13-H15=109.6737 C11-C13-H16=110.4227 H15-C13-H16=107.7718 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738040 1.134850 -0.251685 2 1 0 -1.199117 2.081431 0.013494 3 1 0 -0.744555 1.056051 -1.332955 4 6 0 -1.516097 0.000085 0.364779 5 6 0 -1.781571 -1.140230 -0.235306 6 1 0 -1.475147 -1.331924 -1.246506 7 1 0 -2.312292 -1.931186 0.259778 8 1 0 -1.827832 0.152149 1.384220 9 1 0 2.311444 -1.931503 -0.260885 10 6 0 1.782324 -1.139599 0.235969 11 6 0 1.515780 -0.000046 -0.364863 12 1 0 1.477665 -1.329427 1.247835 13 6 0 0.737495 1.135811 0.251460 14 1 0 1.826605 0.150506 -1.384867 15 1 0 1.198787 2.081893 -0.014922 16 1 0 0.745105 1.056780 1.332677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0038081 2.7011213 1.9851592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0312218138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690270631 A.U. after 9 cycles Convg = 0.5229D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139277 -0.000125024 0.000121356 2 1 0.000058440 0.000064350 -0.000238341 3 1 0.000038935 0.000189588 -0.000036959 4 6 0.000097226 0.000095363 -0.000093067 5 6 0.000369487 0.001159084 0.000938344 6 1 0.000054338 0.000099233 0.000044941 7 1 -0.000018488 0.000089099 0.000044759 8 1 0.000029514 -0.000000093 -0.000038870 9 1 -0.000306877 -0.000052551 0.000441133 10 6 0.000075738 -0.001518319 -0.000719292 11 6 -0.000038094 -0.000085766 0.000302542 12 1 -0.000199498 -0.000014249 -0.000181384 13 6 -0.000043017 -0.000110377 -0.000615229 14 1 -0.000024689 0.000087811 0.000108921 15 1 -0.000162345 0.000200507 -0.000057099 16 1 -0.000069949 -0.000078656 -0.000021756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518319 RMS 0.000363874 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000238( 1) 3 H 1 0.000048( 2) 2 -0.000120( 16) 4 C 1 -0.000044( 3) 3 -0.000386( 17) 2 -0.000126( 30) 0 5 C 4 -0.000454( 4) 1 -0.001092( 18) 3 -0.000018( 31) 0 6 H 5 0.000002( 5) 4 0.000083( 19) 1 -0.000198( 32) 0 7 H 5 0.000066( 6) 4 -0.000062( 20) 1 0.000122( 33) 0 8 H 4 -0.000044( 7) 1 0.000040( 21) 5 -0.000018( 34) 0 9 H 5 -0.000163( 8) 4 -0.003698( 22) 1 0.001662( 35) 0 10 C 5 0.001923( 9) 4 0.003502( 23) 1 -0.001113( 36) 0 11 C 10 -0.000428( 10) 5 -0.000422( 24) 4 0.001486( 37) 0 12 H 10 0.000140( 11) 5 0.000326( 25) 4 0.000332( 38) 0 13 C 11 -0.000628( 12) 10 -0.001366( 26) 5 0.000143( 39) 0 14 H 11 -0.000079( 13) 10 0.000195( 27) 5 0.000123( 40) 0 15 H 13 -0.000243( 14) 11 0.000179( 28) 10 -0.000108( 41) 0 16 H 13 0.000060( 15) 11 -0.000090( 29) 10 0.000149( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003698207 RMS 0.000983889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 94 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36551 B2 0.00518 0.36912 B3 0.01298 0.00769 0.46147 B4 0.01208 -0.00957 0.09708 0.79464 B5 0.00005 -0.00114 -0.00066 -0.00104 0.39575 B6 0.00183 -0.00043 0.00477 0.00925 0.00358 B7 0.00064 -0.00056 0.00501 0.00363 0.00038 B8 -0.00229 -0.00214 0.00621 -0.00141 -0.00252 B9 0.01490 0.01146 -0.05628 -0.05331 -0.00729 B10 -0.00663 -0.00017 -0.03351 -0.00778 0.00168 B11 0.00440 -0.00015 0.00664 0.00066 -0.00312 B12 -0.01440 0.00395 0.03828 -0.01731 0.00137 B13 -0.00057 -0.00059 -0.00446 0.00109 0.00005 B14 0.00595 0.00223 -0.01033 -0.00884 -0.00230 B15 0.00058 -0.00082 0.00699 -0.00463 0.00067 A1 0.00348 0.02244 -0.03987 -0.03789 0.00077 A2 -0.01377 0.00861 0.00582 0.00789 0.00164 A3 0.03317 -0.02891 0.11711 0.26289 -0.01755 A4 0.00047 -0.00352 -0.01507 0.00925 0.00309 A5 0.00117 -0.00192 0.00903 0.01356 -0.01976 A6 -0.00191 0.00405 0.03893 -0.04172 -0.00555 A7 -0.02232 0.00920 -0.00847 -0.01360 -0.01219 A8 0.11154 -0.00877 -0.07583 0.09355 0.00581 A9 0.01442 0.02585 -0.37321 -0.31379 0.01075 A10 -0.00082 0.00403 0.02117 0.00750 -0.00183 A11 -0.00472 -0.01437 -0.14499 -0.01654 0.00143 A12 0.00332 -0.00123 -0.00511 -0.00639 -0.00179 A13 0.00257 -0.00230 0.04137 0.02351 0.00133 A14 -0.00163 -0.00151 -0.01243 0.01441 0.00156 D1 -0.00405 0.00090 0.02219 -0.04477 -0.00101 D2 -0.01240 0.01225 -0.00656 -0.07901 -0.00234 D3 0.00108 -0.00269 -0.00831 0.00386 0.00060 D4 -0.00372 -0.00065 0.00238 0.00979 0.00300 D5 0.00265 -0.00325 -0.00771 0.00560 0.00025 D6 -0.01757 -0.00217 0.01392 -0.00208 -0.00194 D7 0.06356 0.03609 0.02403 -0.04577 -0.00778 D8 0.00752 0.03122 0.09084 -0.19764 0.00465 D9 -0.00108 0.00200 -0.00179 0.00332 -0.00044 D10 -0.00091 0.02300 -0.15035 -0.29457 0.00975 D11 -0.00367 -0.00144 0.00321 -0.00131 0.00045 D12 0.00064 0.00180 0.06917 0.05193 0.00263 D13 0.00165 0.00244 0.00594 -0.04371 0.00036 B6 B7 B8 B9 B10 B6 0.39397 B7 0.00183 0.38851 B8 0.00124 -0.00125 0.17682 B9 -0.00045 0.00229 -0.12133 0.39414 B10 0.00481 0.00423 0.00262 -0.04469 0.80583 B11 -0.00084 0.00059 0.00498 -0.00826 0.01373 B12 0.00133 0.00134 -0.00056 -0.07354 0.08822 B13 0.00057 -0.00128 -0.00251 0.00220 0.00873 B14 -0.00334 0.00072 -0.00372 0.00465 0.01734 B15 -0.00033 0.00041 0.00204 0.00745 -0.00190 A1 0.00021 0.00230 -0.00628 -0.01464 0.01649 A2 -0.00214 0.00431 -0.00246 0.00135 0.00832 A3 0.01268 -0.02860 -0.00354 -0.01582 0.00094 A4 -0.01872 0.00406 -0.00505 -0.00751 0.00218 A5 0.00275 -0.00234 -0.00063 -0.00494 -0.00612 A6 0.00036 -0.00017 -0.00228 0.00327 -0.01128 A7 0.01015 0.00347 1.38758 -0.85896 -0.00652 A8 -0.01021 -0.00486 -1.38981 1.80094 -0.28692 A9 0.01168 0.01104 0.02200 0.93563 0.12823 A10 -0.00224 -0.00261 0.00961 0.01764 0.00402 A11 0.00062 0.00312 0.01362 -0.01461 0.34212 A12 -0.00186 0.00099 -0.00222 0.00600 0.04372 A13 0.00228 0.00019 0.00112 -0.03107 -0.02673 A14 0.00088 0.00098 -0.00047 -0.01766 0.01922 D1 0.00166 0.00029 0.00723 -0.04519 0.04819 D2 0.00280 0.00238 0.00403 0.00337 0.01425 D3 -0.00020 -0.00075 -0.00155 -0.01333 0.00245 D4 0.00162 0.00106 -0.00024 0.00994 0.00189 D5 -0.00051 0.00366 -0.00010 -0.00050 0.00195 D6 0.01083 0.00300 -0.23413 0.14778 0.13305 D7 -0.00677 0.00477 0.22919 0.38990 -0.41513 D8 0.00307 0.01298 0.02315 0.12260 -0.19608 D9 -0.00079 0.00086 -0.01569 0.01460 0.04026 D10 0.01105 0.00879 0.03262 0.50619 -0.03038 D11 0.00069 -0.00078 0.01312 -0.01782 0.00638 D12 0.00188 0.00115 -0.00311 -0.02878 -0.04938 D13 0.00182 0.00058 -0.00214 0.05030 -0.03916 B11 B12 B13 B14 B15 B11 0.39228 B12 -0.00160 0.43881 B13 -0.00026 0.00629 0.38666 B14 -0.00314 0.01145 0.00219 0.37048 B15 0.00000 0.00508 -0.00013 0.00431 0.37093 A1 -0.00191 0.02881 -0.00213 -0.00224 -0.00042 A2 0.00245 -0.01185 -0.00269 -0.00012 0.00059 A3 -0.00917 -0.12346 0.00466 -0.01500 -0.01064 A4 -0.01096 0.01092 -0.00059 -0.00355 -0.00308 A5 -0.00281 0.00123 -0.00206 0.00068 0.00199 A6 0.00039 0.00014 -0.00143 -0.00343 0.00259 A7 0.05565 -0.01025 0.01336 -0.02279 0.00595 A8 -0.09449 -0.35108 0.00252 0.02449 0.01773 A9 -0.00747 -0.10512 -0.00003 0.07156 0.01133 A10 0.00387 0.00224 -0.00475 0.00183 0.00388 A11 -0.00906 0.06059 -0.02296 0.02628 -0.03243 A12 0.00967 -0.03278 0.00243 0.00255 -0.00291 A13 -0.00307 0.04752 0.00049 0.00115 -0.01062 A14 -0.00468 0.03856 0.00565 -0.00957 -0.00266 D1 0.00228 0.06386 0.00063 0.00128 0.00163 D2 -0.00252 0.06714 0.00261 -0.00254 0.00260 D3 -0.00580 0.00054 0.00408 -0.00103 -0.00229 D4 -0.00359 0.00427 -0.00257 -0.00600 -0.00067 D5 -0.00651 0.00269 0.00059 -0.00654 -0.00200 D6 -0.05190 0.04188 -0.00250 0.02249 0.01154 D7 0.04579 -0.18850 0.01064 -0.01282 0.01396 D8 -0.03838 0.09809 0.00587 -0.00523 0.02714 D9 0.00718 -0.00671 0.00336 0.00691 0.00287 D10 -0.01175 0.02318 0.01055 0.02655 0.03131 D11 -0.00409 0.01106 -0.00425 -0.00520 0.00070 D12 0.00113 -0.01584 0.00364 0.00308 0.01537 D13 -0.00676 0.00116 -0.00176 -0.01645 -0.00407 A1 A2 A3 A4 A5 A1 0.26975 A2 0.07298 0.30114 A3 -0.13013 0.10125 1.32888 A4 0.00095 0.00701 -0.04682 0.26065 A5 -0.00138 0.00163 -0.00324 0.08781 0.25809 A6 0.00139 0.02930 0.14498 -0.01920 0.00463 A7 -0.04156 -0.00578 0.01102 -0.06333 0.00742 A8 -0.19652 0.03403 0.80619 0.02946 -0.03608 A9 -0.03542 -0.02407 0.00995 0.00623 -0.01865 A10 -0.00791 -0.00006 0.03362 -0.00911 0.00940 A11 0.00592 0.07079 0.40928 0.00233 -0.00656 A12 0.00939 0.00581 -0.00531 0.00115 0.00260 A13 -0.00844 -0.00946 -0.00380 -0.00500 -0.00517 A14 -0.00372 0.00402 0.08843 -0.00569 -0.00239 D1 -0.00292 -0.07176 -0.15905 -0.00318 0.00512 D2 0.08797 -0.05438 -0.34245 -0.00470 0.00229 D3 -0.00311 -0.00778 -0.01093 0.00660 -0.01471 D4 -0.00057 -0.00085 -0.01324 0.02510 -0.00059 D5 -0.00014 0.00292 0.00659 -0.00455 -0.00075 D6 0.00634 -0.00907 -0.02078 -0.00076 -0.01105 D7 -0.06026 -0.08663 -0.13077 -0.04837 0.01028 D8 0.07664 -0.14440 -0.88220 -0.00193 0.01688 D9 0.00317 0.00573 -0.01634 0.00584 -0.00059 D10 0.00034 -0.08424 -0.52841 0.00339 -0.00534 D11 -0.00097 0.00727 -0.00561 0.00085 0.00297 D12 -0.00816 -0.00446 0.02807 0.00112 0.00655 D13 0.00248 -0.01169 -0.14228 -0.00091 -0.00551 A6 A7 A8 A9 A10 A6 0.29871 A7 -0.01153 15.12184 A8 0.03773 -15.10228 20.10212 A9 -0.01175 -0.33511 3.79825 5.13477 A10 0.00608 -0.00346 0.05333 0.09191 0.17600 A11 -0.01506 0.10573 -0.06948 0.89537 0.02383 A12 -0.00038 -0.00237 -0.00719 0.03796 -0.00229 A13 0.00356 0.02077 -0.08541 -0.27553 -0.00580 A14 -0.00195 0.00493 -0.03760 -0.01754 -0.00479 D1 -0.00680 0.00942 -0.38564 -0.07326 -0.00274 D2 -0.00548 0.00454 -0.34938 0.03758 -0.00399 D3 -0.00312 -0.05893 0.11476 -0.01302 -0.01752 D4 -0.00687 -0.02539 0.01548 -0.01610 -0.00875 D5 -0.02014 -0.02305 0.05537 0.02625 -0.00886 D6 -0.00800 -2.10867 2.23387 -0.14684 0.16930 D7 0.00500 2.19921 -0.01125 1.88083 -0.11146 D8 0.01456 0.27048 -0.15397 0.04594 -0.00673 D9 -0.00677 -0.13809 0.15140 -0.00226 0.04215 D10 0.00305 -0.09476 1.88224 2.48932 -0.00340 D11 0.00397 -0.02955 0.01389 -0.03516 -0.04049 D12 0.00016 -0.03840 -0.01152 -0.35347 -0.00005 D13 0.00441 0.02043 0.09522 0.04658 0.00677 A11 A12 A13 A14 D1 A11 1.39342 A12 0.16599 0.29870 A13 -0.10110 0.00088 0.29129 A14 0.09524 -0.01744 0.06596 0.28899 D1 0.02165 -0.00197 0.00294 -0.00591 0.24234 D2 -0.11434 -0.00115 -0.00310 -0.01106 0.12869 D3 -0.02682 -0.00274 -0.00117 0.00500 0.00294 D4 -0.00838 0.00188 -0.00328 -0.00294 0.00033 D5 0.00942 -0.00211 0.00377 -0.00361 0.00561 D6 0.03993 0.00585 0.04197 -0.01672 -0.03200 D7 -0.55503 -0.01491 -0.04727 -0.07028 -0.09083 D8 -0.89490 -0.04570 0.07762 -0.16930 0.06908 D9 -0.00029 0.01974 0.00052 0.00095 -0.00200 D10 -0.11089 -0.01766 -0.07058 -0.14151 0.00462 D11 0.00483 0.02049 0.00333 -0.00522 0.00392 D12 -0.16678 0.00071 0.00871 -0.06796 -0.00671 D13 -0.16161 0.00489 0.06307 -0.00541 0.00014 D2 D3 D4 D5 D6 D2 0.27741 D3 0.00535 0.11272 D4 -0.00946 -0.00772 0.11723 D5 0.01305 -0.02875 -0.02426 0.11120 D6 0.01034 0.01383 0.01192 0.00301 4.09765 D7 0.12128 -0.04713 -0.04641 -0.02803 -4.01642 D8 0.33034 0.00564 0.00382 -0.03712 0.61436 D9 0.00838 0.00988 0.00566 0.00139 0.42005 D10 0.14992 -0.00663 -0.01728 0.01803 0.01474 D11 -0.00484 -0.00578 -0.00395 -0.00092 0.00639 D12 -0.00604 0.00079 0.00534 -0.00458 -0.01451 D13 0.02322 -0.00297 -0.00268 0.00714 0.02212 D7 D8 D9 D10 D11 D7 5.95563 D8 0.39916 1.79195 D9 -0.42297 -0.10775 0.25011 D10 1.30626 0.99101 0.00968 2.13414 D11 -0.00734 0.01014 0.01120 -0.03685 0.10254 D12 0.03166 0.07715 -0.00979 -0.09836 -0.00594 D13 0.13215 0.28278 -0.00145 0.26528 -0.01071 D12 D13 D12 0.22194 D13 -0.08600 0.23267 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 130.06483 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05183 -0.00020 -0.00058 -0.00008 -0.00066 2.05117 B2 2.04876 0.00003 0.00006 0.00004 0.00011 2.04887 B3 2.84910 0.00005 0.00009 0.00004 0.00013 2.84923 B4 2.48619 -0.00002 -0.00001 -0.00003 -0.00004 2.48615 B5 2.02930 0.00004 -0.00008 0.00021 0.00012 2.02942 B6 2.02861 0.00003 0.00000 0.00008 0.00009 2.02869 B7 2.03491 -0.00003 -0.00025 0.00017 -0.00007 2.03484 B8 7.87804 -0.00021 -0.00100 0.00328 0.00228 7.88032 B9 6.79341 0.00004 -0.00016 0.00067 0.00051 6.79393 B10 2.48600 0.00008 -0.00004 0.00018 0.00014 2.48613 B11 2.02891 0.00017 0.00038 0.00008 0.00046 2.02937 B12 2.85076 -0.00017 -0.00013 -0.00081 -0.00094 2.84982 B13 2.03502 -0.00006 -0.00033 0.00019 -0.00014 2.03488 B14 2.05174 -0.00018 -0.00064 0.00019 -0.00045 2.05129 B15 2.04871 0.00004 0.00018 -0.00003 0.00015 2.04886 A1 1.88010 0.00000 -0.00018 0.00026 0.00008 1.88018 A2 1.92835 -0.00015 -0.00021 -0.00063 -0.00084 1.92752 A3 2.17729 0.00001 -0.00002 0.00048 0.00045 2.17775 A4 2.12545 0.00001 -0.00009 0.00024 0.00015 2.12560 A5 2.12707 0.00001 -0.00008 0.00019 0.00011 2.12718 A6 2.01551 0.00000 0.00011 -0.00010 0.00001 2.01552 A7 1.53999 -0.00038 -0.00006 -0.00043 -0.00049 1.53950 A8 1.30779 0.00021 -0.00001 -0.00010 -0.00011 1.30768 A9 1.30717 0.00001 -0.00004 0.00020 0.00016 1.30733 A10 1.41234 -0.00010 0.00014 -0.00175 -0.00160 1.41074 A11 2.17749 0.00006 0.00004 0.00042 0.00046 2.17795 A12 2.08888 0.00002 0.00013 -0.00002 0.00011 2.08899 A13 1.91417 0.00008 0.00025 0.00005 0.00030 1.91447 A14 1.92724 0.00003 -0.00016 0.00021 0.00005 1.92729 D1 2.09121 -0.00008 -0.00022 -0.00031 -0.00052 2.09069 D2 0.36637 0.00007 0.00011 0.00007 0.00018 0.36655 D3 -0.03200 0.00008 0.00011 0.00048 0.00060 -0.03140 D4 3.10499 -0.00006 -0.00013 -0.00068 -0.00081 3.10417 D5 3.09735 0.00003 0.00026 0.00018 0.00044 3.09779 D6 1.13220 0.00018 0.00023 -0.00005 0.00018 1.13238 D7 1.16945 -0.00003 0.00005 0.00013 0.00018 1.16963 D8 -0.91383 0.00017 -0.00008 0.00098 0.00090 -0.91293 D9 1.29420 0.00017 0.00038 0.00138 0.00177 1.29596 D10 1.17035 -0.00001 0.00011 -0.00069 -0.00058 1.16977 D11 -1.92516 -0.00006 0.00028 -0.00168 -0.00141 -1.92657 D12 -3.84726 -0.00001 -0.00013 0.00013 0.00000 -3.84727 D13 0.36559 0.00009 0.00017 0.00039 0.00057 0.36616 Item Value Threshold Pt 94 Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002280 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in energy=-1.384911D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085433( 1) 3 3 H 1 1.084215( 2) 2 107.726( 16) 4 4 C 1 1.507749( 3) 3 110.439( 17) 2 119.788( 30) 0 5 5 C 4 1.315614( 4) 1 124.776( 18) 3 21.002( 31) 0 6 6 H 5 1.073923( 5) 4 121.788( 19) 1 -1.799( 32) 0 7 7 H 5 1.073537( 6) 4 121.878( 20) 1 177.856( 33) 0 8 8 H 4 1.076791( 7) 1 115.481( 21) 5 177.490( 34) 0 9 9 H 5 4.170085( 8) 4 88.207( 22) 1 64.880( 35) 0 10 10 C 5 3.595192( 9) 4 74.925( 23) 1 67.015( 36) 0 11 11 C 10 1.315606( 10) 5 74.904( 24) 4 -52.307( 37) 0 12 12 H 10 1.073895( 11) 5 80.829( 25) 4 74.253( 38) 0 13 13 C 11 1.508062( 12) 10 124.788( 26) 5 67.023( 39) 0 14 14 H 11 1.076812( 13) 10 119.690( 27) 5 -110.384( 40) 0 15 15 H 13 1.085495( 14) 11 109.691( 28) 10 -220.432( 41) 0 16 16 H 13 1.084207( 15) 11 110.426( 29) 10 20.979( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085433 3 1 0 1.032739 0.000000 -0.330109 4 6 0 -0.715215 1.226156 -0.508247 5 6 0 -0.326334 1.949738 -1.535886 6 1 0 0.570766 1.722405 -2.080719 7 1 0 -0.890503 2.796061 -1.879299 8 1 0 -1.627616 1.476667 0.005802 9 1 0 -1.046632 -1.358251 -3.970632 10 6 0 -1.291826 -1.218270 -2.934797 11 6 0 -0.442144 -1.512471 -1.974430 12 1 0 -2.266637 -0.819832 -2.724465 13 6 0 -0.698652 -1.299728 -0.503650 14 1 0 0.531680 -1.898576 -2.223656 15 1 0 -0.316303 -2.144760 0.060291 16 1 0 -1.763370 -1.229057 -0.311593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085433 0.000000 3 H 1.084215 1.752230 0.000000 4 C 1.507749 2.134199 2.142553 0.000000 5 C 2.503381 3.283182 2.665043 1.315614 0.000000 6 H 2.760769 3.649243 2.498947 2.091094 1.073923 7 H 3.484640 4.171401 3.730524 2.091676 1.073537 8 H 2.197661 2.448526 3.061188 1.076791 2.072182 9 H 4.325067 5.338921 4.407044 4.333256 4.170085 10 C 3.430165 4.394912 3.697593 3.492255 3.595192 11 C 2.526150 3.441776 2.677058 3.118387 3.491793 12 H 3.637648 4.508336 4.158239 3.391843 3.584413 13 C 1.559189 2.168546 2.171894 2.525942 3.429746 14 H 2.971855 3.851927 2.727851 3.776416 4.002341 15 H 2.168796 2.398116 2.563654 3.441721 4.394632 16 H 2.171899 2.563540 3.054366 2.676822 3.697121 6 7 8 9 10 6 H 0.000000 7 H 1.824449 0.000000 8 H 3.040862 2.416142 0.000000 9 H 3.959569 4.653639 4.917960 0.000000 10 C 3.584169 4.170131 4.002820 1.073624 0.000000 11 C 3.391416 4.332842 3.776454 2.091413 1.315606 12 H 3.863708 3.960143 3.624447 1.825168 1.073895 13 C 3.637561 4.324893 2.971680 3.484893 2.503791 14 H 3.624012 4.917397 4.585336 2.415563 2.072127 15 H 4.508412 5.338860 3.851914 4.171369 3.283380 16 H 4.158019 4.406946 2.727656 3.730814 2.665271 11 12 13 14 15 11 C 0.000000 12 H 2.090712 0.000000 13 C 1.508062 2.760598 0.000000 14 H 1.076812 3.040572 2.197898 0.000000 15 H 2.134413 3.648850 1.085495 2.448693 0.000000 16 H 2.142660 2.498538 1.084207 3.061290 1.752373 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7262 H2-C1-C4=109.6997 H3-C1-C4=110.4387 C1-C4-C5=124.7757 C4-C5-H6=121.7878 C4-C5-H7=121.8784 H6-C5-H7=116.333 C1-C4-H8=115.4811 C5-C4-H8=119.6963 C4-C5-H9= 88.2068 H6-C5-H9= 71.3466 H7-C5-H9=110.3545 C4-C5-C10= 74.9246 H6-C5-C10= 80.8161 H7-C5-C10=115.409 H9-C5-C10= 13.4483 C5-C10-C11= 74.9044 C5-C10-H12= 80.8295 C11-C10-H12=121.7527 C10-C11-C13=124.7875 C10-C11-H14=119.6901 C13-C11-H14=115.4759 C11-C13-H15=109.6911 C11-C13-H16=110.4256 H15-C13-H16=107.7351 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738150 1.135152 -0.251767 2 1 0 -1.199325 2.081261 0.013486 3 1 0 -0.745523 1.055991 -1.333063 4 6 0 -1.516021 0.000095 0.364569 5 6 0 -1.781796 -1.140249 -0.235281 6 1 0 -1.475337 -1.332441 -1.246446 7 1 0 -2.311763 -1.931490 0.260254 8 1 0 -1.827932 0.152013 1.383937 9 1 0 2.312626 -1.930609 -0.260690 10 6 0 1.782446 -1.139767 0.235442 11 6 0 1.515931 0.000324 -0.364542 12 1 0 1.476268 -1.331251 1.246797 13 6 0 0.737529 1.135503 0.251663 14 1 0 1.827751 0.152199 -1.383966 15 1 0 1.198636 2.081668 -0.013762 16 1 0 0.744957 1.056312 1.332949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0040247 2.7009113 1.9849085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0313066254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690272797 A.U. after 8 cycles Convg = 0.4103D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101697 0.000017613 -0.000269464 2 1 0.000039339 0.000014903 -0.000012567 3 1 0.000000413 0.000045552 -0.000032197 4 6 0.000055122 0.000181312 -0.000002532 5 6 0.000399133 0.001084453 0.000776413 6 1 0.000038368 0.000106707 0.000094184 7 1 0.000009696 0.000089741 0.000108028 8 1 -0.000016557 -0.000029431 -0.000018129 9 1 -0.000108548 -0.000103739 0.000037373 10 6 -0.000196652 -0.001359676 -0.000235427 11 6 -0.000029832 -0.000147599 0.000039321 12 1 -0.000049267 -0.000119202 -0.000136808 13 6 -0.000177138 0.000124547 -0.000326251 14 1 0.000016343 0.000058164 0.000024459 15 1 -0.000058443 0.000047403 -0.000014787 16 1 -0.000023675 -0.000010750 -0.000031615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359676 RMS 0.000299196 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000013( 1) 3 H 1 0.000010( 2) 2 -0.000081( 16) 4 C 1 -0.000102( 3) 3 -0.000144( 17) 2 -0.000029( 30) 0 5 C 4 -0.000441( 4) 1 -0.001098( 18) 3 -0.000088( 31) 0 6 H 5 -0.000038( 5) 4 0.000040( 19) 1 -0.000243( 32) 0 7 H 5 0.000031( 6) 4 -0.000116( 20) 1 0.000215( 33) 0 8 H 4 -0.000001( 7) 1 -0.000021( 21) 5 -0.000068( 34) 0 9 H 5 0.000079( 8) 4 -0.000913( 22) 1 0.000512( 35) 0 10 C 5 0.001644( 9) 4 0.000132( 23) 1 -0.000590( 36) 0 11 C 10 -0.000418( 10) 5 -0.000544( 24) 4 0.001074( 37) 0 12 H 10 -0.000026( 11) 5 0.000344( 25) 4 0.000154( 38) 0 13 C 11 -0.000297( 12) 10 -0.001185( 26) 5 -0.000180( 39) 0 14 H 11 -0.000012( 13) 10 0.000050( 27) 5 0.000105( 40) 0 15 H 13 -0.000065( 14) 11 0.000053( 28) 10 -0.000060( 41) 0 16 H 13 0.000017( 15) 11 -0.000075( 29) 10 0.000014( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001644228 RMS 0.000464651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 94 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37659 B2 0.00329 0.36944 B3 0.01104 0.00802 0.46165 B4 0.01201 -0.00956 0.09721 0.79455 B5 -0.00180 -0.00082 -0.00035 -0.00101 0.39606 B6 0.00082 -0.00025 0.00483 0.00934 0.00373 B7 0.00295 -0.00095 0.00457 0.00365 -0.00001 B8 0.00609 -0.00358 0.00533 -0.00191 -0.00386 B9 0.00651 0.01290 -0.05570 -0.05259 -0.00598 B10 -0.00485 -0.00047 -0.03404 -0.00762 0.00136 B11 -0.00337 0.00117 0.00793 0.00076 -0.00183 B12 -0.00794 0.00282 0.03879 -0.01860 0.00047 B13 0.00252 -0.00112 -0.00496 0.00104 -0.00046 B14 0.01226 0.00115 -0.01103 -0.00919 -0.00332 B15 -0.00137 -0.00049 0.00730 -0.00460 0.00099 A1 0.00628 0.02196 -0.04050 -0.03780 0.00028 A2 -0.00500 0.00711 0.00480 0.00744 0.00023 A3 0.03514 -0.02924 0.11639 0.26317 -0.01792 A4 -0.00312 -0.00291 -0.01419 0.00908 0.00372 A5 -0.00363 -0.00111 0.01023 0.01331 -0.01892 A6 -0.00629 0.00479 0.03992 -0.04187 -0.00479 A7 0.06397 -0.00562 -0.01515 -0.02057 -0.02569 A8 0.01462 0.00791 -0.07031 0.10289 0.02075 A9 0.02861 0.02348 -0.37907 -0.31132 0.00799 A10 -0.00396 0.00455 0.02240 0.00701 -0.00123 A11 0.00203 -0.01552 -0.14581 -0.01686 0.00034 A12 -0.00316 -0.00012 -0.00408 -0.00627 -0.00071 A13 -0.00375 -0.00123 0.04250 0.02354 0.00239 A14 -0.00024 -0.00174 -0.01278 0.01448 0.00132 D1 -0.00072 0.00033 0.02184 -0.04497 -0.00154 D2 -0.01161 0.01213 -0.00740 -0.07849 -0.00256 D3 0.00303 -0.00301 -0.00935 0.00438 0.00020 D4 0.00085 -0.00143 0.00158 0.00976 0.00223 D5 -0.00016 -0.00278 -0.00716 0.00557 0.00073 D6 -0.04455 0.00250 0.01372 0.00185 0.00202 D7 0.07293 0.03445 0.02511 -0.04790 -0.00904 D8 -0.00610 0.03355 0.09213 -0.19671 0.00680 D9 -0.00046 0.00192 -0.00346 0.00451 -0.00072 D10 -0.00377 0.02352 -0.15202 -0.29290 0.00998 D11 -0.00660 -0.00095 0.00406 -0.00156 0.00098 D12 0.00310 0.00138 0.06873 0.05192 0.00221 D13 -0.00091 0.00289 0.00571 -0.04317 0.00071 B6 B7 B8 B9 B10 B6 0.39397 B7 0.00159 0.38898 B8 0.00091 0.00065 0.18092 B9 -0.00035 0.00031 -0.12428 0.39536 B10 0.00449 0.00454 0.00479 -0.04728 0.80582 B11 -0.00019 -0.00105 -0.00064 -0.00277 0.01238 B12 0.00198 0.00311 -0.00198 -0.06891 0.09157 B13 0.00031 -0.00062 -0.00030 0.00006 0.00927 B14 -0.00361 0.00214 -0.00050 0.00223 0.01892 B15 -0.00018 0.00000 0.00066 0.00878 -0.00225 A1 -0.00015 0.00284 -0.00359 -0.01762 0.01673 A2 -0.00255 0.00627 0.00220 -0.00231 0.01046 A3 0.01222 -0.02829 -0.00060 -0.01950 0.00072 A4 -0.01820 0.00338 -0.00873 -0.00334 0.00195 A5 0.00346 -0.00325 -0.00565 0.00079 -0.00639 A6 0.00093 -0.00102 -0.00648 0.00791 -0.01166 A7 0.00864 0.02364 1.42053 -0.87545 0.01920 A8 -0.01000 -0.02804 -1.41920 1.80796 -0.31859 A9 0.00785 0.01311 0.04573 0.90531 0.12575 A10 -0.00145 -0.00309 0.00466 0.02391 0.00446 A11 0.00027 0.00462 0.01735 -0.01764 0.34371 A12 -0.00135 -0.00039 -0.00672 0.01030 0.04253 A13 0.00287 -0.00112 -0.00374 -0.02616 -0.02771 A14 0.00067 0.00124 0.00099 -0.01932 0.01929 D1 0.00154 0.00104 0.00884 -0.04633 0.04906 D2 0.00220 0.00236 0.00733 -0.00129 0.01339 D3 -0.00091 -0.00053 0.00261 -0.01886 0.00178 D4 0.00120 0.00201 0.00323 0.00647 0.00262 D5 -0.00021 0.00309 -0.00246 0.00198 0.00158 D6 0.00958 -0.00391 -0.23562 0.13965 0.12179 D7 -0.00557 0.00744 0.22579 0.39863 -0.40978 D8 0.00348 0.00985 0.01708 0.12652 -0.19982 D9 -0.00202 0.00058 -0.00923 0.00510 0.03816 D10 0.00968 0.00763 0.03881 0.49574 -0.03390 D11 0.00122 -0.00129 0.00959 -0.01363 0.00639 D12 0.00164 0.00166 -0.00119 -0.03073 -0.04900 D13 0.00154 -0.00014 -0.00146 0.04829 -0.04053 B11 B12 B13 B14 B15 B11 0.39770 B12 -0.00540 0.42490 B13 -0.00242 0.00772 0.38752 B14 -0.00739 0.01076 0.00385 0.37299 B15 0.00136 0.00421 -0.00066 0.00326 0.37127 A1 -0.00395 0.03203 -0.00131 -0.00025 -0.00093 A2 -0.00348 -0.01227 -0.00036 0.00351 -0.00087 A3 -0.01072 -0.11825 0.00530 -0.01287 -0.01105 A4 -0.00833 0.00614 -0.00165 -0.00626 -0.00241 A5 0.00072 -0.00546 -0.00348 -0.00301 0.00289 A6 0.00356 -0.00490 -0.00271 -0.00653 0.00340 A7 -0.00114 -0.05061 0.03552 0.00392 -0.00789 A8 -0.03159 -0.28439 -0.02191 -0.00023 0.03294 A9 -0.01893 -0.06046 0.00469 0.08862 0.00827 A10 0.00637 -0.00683 -0.00578 -0.00174 0.00454 A11 -0.01364 0.06066 -0.02116 0.02917 -0.03356 A12 0.01416 -0.03543 0.00065 -0.00086 -0.00179 A13 0.00137 0.04361 -0.00128 -0.00250 -0.00950 A14 -0.00570 0.04052 0.00606 -0.00850 -0.00292 D1 0.00005 0.06326 0.00150 0.00255 0.00109 D2 -0.00338 0.07515 0.00299 -0.00023 0.00234 D3 -0.00747 0.00920 0.00478 0.00194 -0.00275 D4 -0.00680 0.00696 -0.00129 -0.00339 -0.00147 D5 -0.00451 0.00040 -0.00020 -0.00830 -0.00149 D6 -0.03517 0.07918 -0.00891 0.02023 0.01549 D7 0.04043 -0.21243 0.01263 -0.01475 0.01275 D8 -0.02931 0.10202 0.00232 -0.01005 0.02936 D9 0.00606 0.01043 0.00389 0.01140 0.00251 D10 -0.01071 0.04492 0.01025 0.03071 0.03146 D11 -0.00188 0.00568 -0.00514 -0.00778 0.00127 D12 -0.00060 -0.01423 0.00433 0.00452 0.01494 D13 -0.00527 0.00699 -0.00232 -0.01609 -0.00373 A1 A2 A3 A4 A5 A1 0.27032 A2 0.07570 0.30635 A3 -0.13000 0.10408 1.32830 A4 0.00028 0.00333 -0.04684 0.26141 A5 -0.00224 -0.00339 -0.00319 0.08878 0.25931 A6 0.00050 0.02506 0.14477 -0.01816 0.00598 A7 -0.01156 0.03413 0.04717 -0.10508 -0.04992 A8 -0.23212 -0.00411 0.76068 0.07960 0.03302 A9 -0.03509 -0.00144 0.00410 0.00714 -0.01678 A10 -0.00806 -0.00481 0.03473 -0.00920 0.00916 A11 0.00797 0.07492 0.41136 -0.00045 -0.01033 A12 0.00764 0.00103 -0.00672 0.00343 0.00565 A13 -0.01002 -0.01453 -0.00487 -0.00299 -0.00249 A14 -0.00347 0.00548 0.08841 -0.00597 -0.00274 D1 -0.00185 -0.06992 -0.15787 -0.00464 0.00311 D2 0.08749 -0.05139 -0.34405 -0.00381 0.00361 D3 -0.00329 -0.00388 -0.01231 0.00711 -0.01389 D4 0.00059 0.00278 -0.01244 0.02362 -0.00256 D5 -0.00079 0.00049 0.00624 -0.00374 0.00033 D6 -0.00525 -0.01382 -0.03776 0.01604 0.01231 D7 -0.05525 -0.08841 -0.12235 -0.05587 -0.00025 D8 0.07213 -0.15147 -0.88735 0.00429 0.02539 D9 0.00182 0.01148 -0.02008 0.00818 0.00284 D10 -0.00249 -0.07916 -0.53430 0.00787 0.00105 D11 -0.00138 0.00380 -0.00529 0.00124 0.00342 D12 -0.00755 -0.00247 0.02846 0.00035 0.00552 D13 0.00117 -0.01142 -0.14442 0.00103 -0.00279 A6 A7 A8 A9 A10 A6 0.30009 A7 -0.05832 15.32865 A8 0.09328 -15.22499 20.09108 A9 -0.01225 -0.03800 3.42062 5.07811 A10 0.00631 -0.06500 0.13118 0.10278 0.17393 A11 -0.01827 0.13846 -0.10157 0.91197 0.02034 A12 0.00234 -0.04706 0.04164 0.02734 0.00000 A13 0.00602 -0.02959 -0.02857 -0.28315 -0.00411 A14 -0.00234 0.02162 -0.05772 -0.01812 -0.00472 D1 -0.00847 0.02227 -0.39699 -0.06375 -0.00472 D2 -0.00473 0.04941 -0.40890 0.02305 -0.00112 D3 -0.00283 -0.00518 0.04531 -0.02599 -0.01499 D4 -0.00867 0.01034 -0.02469 -0.01030 -0.01003 D5 -0.01912 -0.04826 0.08447 0.02400 -0.00833 D6 0.01009 -2.04669 2.10020 -0.29051 0.19864 D7 -0.00283 2.12143 0.11162 1.95331 -0.12614 D8 0.02160 0.22533 -0.11760 0.00406 0.00198 D9 -0.00466 -0.04722 0.02907 -0.03597 0.04884 D10 0.00746 0.00311 1.74404 2.43751 0.00698 D11 0.00461 -0.07120 0.06511 -0.03133 -0.04117 D12 -0.00079 -0.01839 -0.03419 -0.35067 -0.00068 D13 0.00645 0.03809 0.06652 0.02821 0.01050 A11 A12 A13 A14 D1 A11 1.39668 A12 0.16229 0.30242 A13 -0.10499 0.00459 0.29489 A14 0.09634 -0.01832 0.06519 0.28909 D1 0.02312 -0.00376 0.00101 -0.00532 0.24297 D2 -0.11220 -0.00209 -0.00345 -0.01145 0.13002 D3 -0.02399 -0.00436 -0.00219 0.00476 0.00461 D4 -0.00559 -0.00080 -0.00589 -0.00236 0.00170 D5 0.00757 -0.00043 0.00536 -0.00392 0.00467 D6 0.03509 0.01825 0.05803 -0.02354 -0.03246 D7 -0.55575 -0.01852 -0.05299 -0.06720 -0.09225 D8 -0.90060 -0.03849 0.08554 -0.17178 0.06670 D9 0.00376 0.01831 0.00038 -0.00006 0.00060 D10 -0.10751 -0.01749 -0.06865 -0.14338 0.00714 D11 0.00224 0.02243 0.00495 -0.00535 0.00251 D12 -0.16525 -0.00074 0.00731 -0.06766 -0.00595 D13 -0.16157 0.00592 0.06463 -0.00621 0.00043 D2 D3 D4 D5 D6 D2 0.27424 D3 0.00228 0.10987 D4 -0.00915 -0.00693 0.11911 D5 0.01312 -0.02897 -0.02542 0.11189 D6 -0.01423 -0.01347 0.00071 0.01180 4.00423 D7 0.13451 -0.03298 -0.04249 -0.03149 -3.95106 D8 0.32430 -0.00181 -0.00181 -0.03324 0.61190 D9 0.00126 0.00286 0.00589 0.00185 0.36822 D10 0.13972 -0.01709 -0.01849 0.01962 -0.04854 D11 -0.00348 -0.00473 -0.00515 -0.00031 0.02455 D12 -0.00593 0.00115 0.00635 -0.00520 -0.02100 D13 0.01991 -0.00654 -0.00375 0.00806 0.00636 D7 D8 D9 D10 D11 D7 5.91469 D8 0.40739 1.80072 D9 -0.39456 -0.11978 0.23423 D10 1.34277 0.97879 -0.01269 2.10388 D11 -0.01593 0.01621 0.01452 -0.03122 0.10255 D12 0.03402 0.07402 -0.00982 -0.09921 -0.00656 D13 0.14218 0.28101 -0.00855 0.25624 -0.00851 D12 D13 D12 0.22248 D13 -0.08664 0.23022 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.97503 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05117 0.00005 -0.00007 0.00017 0.00010 2.05127 B2 2.04887 -0.00001 0.00001 -0.00003 -0.00002 2.04885 B3 2.84923 0.00000 0.00001 0.00001 0.00002 2.84926 B4 2.48615 0.00000 0.00000 -0.00001 -0.00002 2.48613 B5 2.02942 -0.00001 0.00001 -0.00004 -0.00002 2.02940 B6 2.02869 0.00000 0.00001 -0.00002 -0.00001 2.02868 B7 2.03484 0.00001 -0.00001 0.00004 0.00003 2.03487 B8 7.88032 0.00000 0.00023 0.00035 0.00058 7.88090 B9 6.79393 0.00001 0.00002 0.00008 0.00011 6.79403 B10 2.48613 0.00001 0.00002 0.00000 0.00002 2.48615 B11 2.02937 -0.00003 0.00005 -0.00009 -0.00004 2.02932 B12 2.84982 -0.00003 -0.00011 -0.00011 -0.00021 2.84961 B13 2.03488 0.00001 -0.00001 0.00002 0.00001 2.03489 B14 2.05129 0.00000 -0.00005 0.00001 -0.00003 2.05126 B15 2.04886 -0.00001 0.00002 -0.00003 -0.00001 2.04884 A1 1.88018 0.00000 0.00001 -0.00002 -0.00001 1.88017 A2 1.92752 0.00000 -0.00009 0.00009 0.00000 1.92752 A3 2.17775 0.00000 0.00005 0.00009 0.00014 2.17788 A4 2.12560 -0.00002 0.00002 -0.00018 -0.00016 2.12543 A5 2.12718 -0.00002 0.00001 -0.00008 -0.00007 2.12711 A6 2.01552 -0.00002 0.00000 -0.00017 -0.00017 2.01536 A7 1.53950 -0.00002 -0.00005 -0.00005 -0.00010 1.53940 A8 1.30768 0.00001 -0.00001 -0.00003 -0.00004 1.30764 A9 1.30733 0.00001 0.00003 0.00010 0.00013 1.30745 A10 1.41074 -0.00002 -0.00019 -0.00029 -0.00048 1.41026 A11 2.17795 0.00000 0.00005 -0.00003 0.00002 2.17797 A12 2.08899 -0.00002 0.00001 -0.00012 -0.00011 2.08888 A13 1.91447 -0.00001 0.00003 -0.00013 -0.00010 1.91437 A14 1.92729 0.00001 0.00001 0.00009 0.00010 1.92739 D1 2.09069 0.00000 -0.00006 -0.00003 -0.00008 2.09060 D2 0.36655 0.00002 0.00003 0.00018 0.00021 0.36676 D3 -0.03140 0.00002 0.00007 0.00014 0.00021 -0.03120 D4 3.10417 0.00001 -0.00009 0.00018 0.00009 3.10426 D5 3.09779 -0.00002 0.00005 -0.00022 -0.00017 3.09762 D6 1.13238 0.00002 0.00002 -0.00007 -0.00005 1.13233 D7 1.16963 -0.00002 0.00002 -0.00008 -0.00006 1.16957 D8 -0.91293 0.00001 0.00011 0.00006 0.00017 -0.91276 D9 1.29596 0.00006 0.00020 0.00040 0.00061 1.29657 D10 1.16977 0.00000 -0.00007 -0.00009 -0.00016 1.16961 D11 -1.92657 -0.00001 -0.00017 -0.00018 -0.00035 -1.92692 D12 -3.84727 0.00001 0.00001 0.00027 0.00028 -3.84698 D13 0.36616 0.00002 0.00007 0.00030 0.00037 0.36653 Item Value Threshold Pt 94 Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in energy=-6.681870D-08 Optimization completed. -- Optimized point # 94 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0855 -DE/DX = 0.0 ! ! B2 1.0842 -DE/DX = 0.0 ! ! B3 1.5078 -DE/DX = -0.0001 ! ! B4 1.3156 -DE/DX = -0.0004 ! ! B5 1.0739 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0768 -DE/DX = 0.0 ! ! B8 4.1704 -DE/DX = 0.0001 ! ! B9 3.5952 -DE/DX = 0.0016 ! ! B10 1.3156 -DE/DX = -0.0004 ! ! B11 1.0739 -DE/DX = 0.0 ! ! B12 1.5079 -DE/DX = -0.0003 ! ! B13 1.0768 -DE/DX = 0.0 ! ! B14 1.0855 -DE/DX = -0.0001 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.7257 -DE/DX = -0.0001 ! ! A2 110.4385 -DE/DX = -0.0001 ! ! A3 124.7836 -DE/DX = -0.0011 ! ! A4 121.7784 -DE/DX = 0.0 ! ! A5 121.8744 -DE/DX = -0.0001 ! ! A6 115.4715 -DE/DX = 0.0 ! ! A7 88.2011 -DE/DX = -0.0009 ! ! A8 74.9224 -DE/DX = 0.0001 ! ! A9 74.9115 -DE/DX = -0.0005 ! ! A10 80.8018 -DE/DX = 0.0003 ! ! A11 124.7887 -DE/DX = -0.0012 ! ! A12 119.6839 -DE/DX = 0.0 ! ! A13 109.6853 -DE/DX = 0.0001 ! ! A14 110.4314 -DE/DX = -0.0001 ! ! D1 119.7828 -DE/DX = 0.0 ! ! D2 21.0136 -DE/DX = -0.0001 ! ! D3 -1.7874 -DE/DX = -0.0002 ! ! D4 177.861 -DE/DX = 0.0002 ! ! D5 177.4805 -DE/DX = -0.0001 ! ! D6 64.8776 -DE/DX = 0.0005 ! ! D7 67.0115 -DE/DX = -0.0006 ! ! D8 -52.2972 -DE/DX = 0.0011 ! ! D9 74.288 -DE/DX = 0.0002 ! ! D10 67.014 -DE/DX = -0.0002 ! ! D11 -110.4042 -DE/DX = 0.0001 ! ! D12 -220.4159 -DE/DX = -0.0001 ! ! D13 21.0005 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.18489 NET REACTION COORDINATE UP TO THIS POINT = 9.31307 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086315( 1) 3 3 H 1 1.083820( 2) 2 107.647( 16) 4 4 C 1 1.508195( 3) 3 110.286( 17) 2 119.570( 30) 0 5 5 C 4 1.315533( 4) 1 124.849( 18) 3 20.739( 31) 0 6 6 H 5 1.072827( 5) 4 121.647( 19) 1 -1.549( 32) 0 7 7 H 5 1.073355( 6) 4 121.772( 20) 1 177.882( 33) 0 8 8 H 4 1.076750( 7) 1 115.420( 21) 5 177.591( 34) 0 9 9 H 5 4.185715( 8) 4 87.721( 22) 1 65.117( 35) 0 10 10 C 5 3.612787( 9) 4 74.570( 23) 1 67.146( 36) 0 11 11 C 10 1.315863( 10) 5 74.580( 24) 4 -52.330( 37) 0 12 12 H 10 1.074232( 11) 5 81.008( 25) 4 74.724( 38) 0 13 13 C 11 1.505944( 12) 10 124.847( 26) 5 67.159( 39) 0 14 14 H 11 1.075810( 13) 10 119.646( 27) 5 -110.284( 40) 0 15 15 H 13 1.082575( 14) 11 109.749( 28) 10 -220.845( 41) 0 16 16 H 13 1.084695( 15) 11 110.455( 29) 10 20.780( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086315 3 1 0 1.032817 0.000000 -0.328566 4 6 0 -0.709938 1.230394 -0.506726 5 6 0 -0.314487 1.959454 -1.527861 6 1 0 0.582911 1.730160 -2.069210 7 1 0 -0.876872 2.808119 -1.867834 8 1 0 -1.624131 1.480000 0.004486 9 1 0 -1.053581 -1.359303 -3.969132 10 6 0 -1.292646 -1.219649 -2.938088 11 6 0 -0.444936 -1.510287 -1.974546 12 1 0 -2.268426 -0.816978 -2.738877 13 6 0 -0.704279 -1.296059 -0.506652 14 1 0 0.529074 -1.895029 -2.220812 15 1 0 -0.329204 -2.140077 0.058078 16 1 0 -1.769727 -1.223585 -0.316566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086315 0.000000 3 H 1.083820 1.751742 0.000000 4 C 1.508195 2.134400 2.140749 0.000000 5 C 2.504540 3.282115 2.663268 1.315533 0.000000 6 H 2.759505 3.645624 2.495137 2.088679 1.072827 7 H 3.484715 4.169104 3.728510 2.090382 1.073355 8 H 2.197322 2.449195 3.059526 1.076750 2.071987 9 H 4.325708 5.339971 4.410724 4.337382 4.185715 10 C 3.433779 4.399352 3.702016 3.500540 3.612787 11 C 2.525424 3.442064 2.678426 3.120265 3.500806 12 H 3.648925 4.521648 4.168363 3.406334 3.604582 13 C 1.559639 2.171018 2.174623 2.526459 3.434118 14 H 2.966995 3.848135 2.724974 3.773793 4.006097 15 H 2.166028 2.396993 2.566033 3.438610 4.395631 16 H 2.174697 2.568495 3.058031 2.679800 3.703605 6 7 8 9 10 6 H 0.000000 7 H 1.825791 0.000000 8 H 3.038722 2.414100 0.000000 9 H 3.979019 4.670555 4.916992 0.000000 10 C 3.601948 4.188224 4.007084 1.067571 0.000000 11 C 3.400871 4.341265 3.774770 2.090842 1.315863 12 H 3.881557 3.979505 3.635555 1.812041 1.074232 13 C 3.640940 4.327456 2.968820 3.480630 2.502778 14 H 3.628757 4.921471 4.580291 2.418352 2.071060 15 H 4.509550 5.337951 3.845083 4.165664 3.279089 16 H 4.163084 4.411151 2.726471 3.724583 2.664582 11 12 13 14 15 11 C 0.000000 12 H 2.095231 0.000000 13 C 1.505944 2.767472 0.000000 14 H 1.075810 3.042465 2.195055 0.000000 15 H 2.131101 3.651593 1.082575 2.447454 0.000000 16 H 2.141534 2.506316 1.084695 3.059652 1.747977 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6472 H2-C1-C4=109.6322 H3-C1-C4=110.2864 C1-C4-C5=124.8485 C4-C5-H6=121.6465 C4-C5-H7=121.7719 H6-C5-H7=116.5793 C1-C4-H8=115.4203 C5-C4-H8=119.6879 C4-C5-H9= 87.7209 H6-C5-H9= 71.5751 H7-C5-H9=110.4659 C4-C5-C10= 74.5698 H6-C5-C10= 80.8765 H7-C5-C10=115.4839 H9-C5-C10= 13.3023 C5-C10-C11= 74.58 C5-C10-H12= 81.0078 C11-C10-H12=122.153 C10-C11-C13=124.8469 C10-C11-H14=119.6455 C13-C11-H14=115.4625 C11-C13-H15=109.749 C11-C13-H16=110.4554 H15-C13-H16=107.5172 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737767 1.134027 -0.251084 2 1 0 -1.200074 2.080691 0.013830 3 1 0 -0.749446 1.053733 -1.331863 4 6 0 -1.516660 -0.000512 0.366004 5 6 0 -1.791120 -1.138175 -0.234845 6 1 0 -1.487629 -1.328167 -1.246159 7 1 0 -2.321757 -1.926913 0.263559 8 1 0 -1.822999 0.150765 1.387113 9 1 0 2.319741 -1.925935 -0.256615 10 6 0 1.791320 -1.137705 0.232438 11 6 0 1.516435 0.001310 -0.366379 12 1 0 1.490115 -1.339192 1.243701 13 6 0 0.738486 1.132770 0.252055 14 1 0 1.821915 0.153406 -1.386632 15 1 0 1.196801 2.077923 -0.009862 16 1 0 0.749169 1.053401 1.333790 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0168819 2.6869235 1.9795708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9716865862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690270710 A.U. after 10 cycles Convg = 0.2842D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547106 0.000719629 0.000121383 2 1 -0.000129281 -0.000189262 -0.000606632 3 1 0.000237470 -0.000477839 -0.000263230 4 6 -0.000188115 0.000050544 0.000463438 5 6 -0.000373158 0.000538804 0.001281382 6 1 0.000740779 0.000371776 -0.000490419 7 1 0.000242957 0.000244243 -0.000144068 8 1 -0.000068323 0.000020925 0.000003083 9 1 0.002265329 -0.001198798 -0.004175908 10 6 -0.002176550 0.000053521 0.003081843 11 6 -0.000998125 0.000151161 -0.001375122 12 1 0.000159092 -0.000452135 0.001373321 13 6 -0.001019882 0.001683612 0.000221189 14 1 0.000632711 -0.000372910 -0.000218361 15 1 0.000913095 -0.001679012 0.000889411 16 1 0.000309107 0.000535742 -0.000161310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004175908 RMS 0.001095794 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000607( 1) 3 H 1 0.000306( 2) 2 0.000265( 16) 4 C 1 -0.000501( 3) 3 0.000699( 17) 2 0.000370( 30) 0 5 C 4 -0.000079( 4) 1 -0.000152( 18) 3 -0.000352( 31) 0 6 H 5 0.000788( 5) 4 0.000943( 19) 1 -0.000519( 32) 0 7 H 5 0.000111( 6) 4 0.000624( 20) 1 0.000310( 33) 0 8 H 4 0.000064( 7) 1 0.000046( 21) 5 -0.000039( 34) 0 9 H 5 0.002986( 8) 4 0.026731( 22) 1 -0.015141( 35) 0 10 C 5 -0.000827( 9) 4 -0.029043( 23) 1 0.013010( 36) 0 11 C 10 -0.000647( 10) 5 -0.000142( 24) 4 -0.001042( 37) 0 12 H 10 -0.000059( 11) 5 -0.000392( 25) 4 -0.002888( 38) 0 13 C 11 0.000967( 12) 10 0.000769( 26) 5 -0.001751( 39) 0 14 H 11 0.000756( 13) 10 -0.000103( 27) 5 -0.000199( 40) 0 15 H 13 0.002089( 14) 11 -0.000511( 28) 10 0.000244( 41) 0 16 H 13 -0.000296( 15) 11 -0.000067( 29) 10 -0.001086( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.029043123 RMS 0.006885461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 95 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37659 B2 0.00329 0.36944 B3 0.01104 0.00802 0.46165 B4 0.01201 -0.00956 0.09721 0.79455 B5 -0.00180 -0.00082 -0.00035 -0.00101 0.39606 B6 0.00082 -0.00025 0.00483 0.00934 0.00373 B7 0.00295 -0.00095 0.00457 0.00365 -0.00001 B8 0.00609 -0.00358 0.00533 -0.00191 -0.00386 B9 0.00651 0.01290 -0.05570 -0.05259 -0.00598 B10 -0.00485 -0.00047 -0.03404 -0.00762 0.00136 B11 -0.00337 0.00117 0.00793 0.00076 -0.00183 B12 -0.00794 0.00282 0.03879 -0.01860 0.00047 B13 0.00252 -0.00112 -0.00496 0.00104 -0.00046 B14 0.01226 0.00115 -0.01103 -0.00919 -0.00332 B15 -0.00137 -0.00049 0.00730 -0.00460 0.00099 A1 0.00628 0.02196 -0.04050 -0.03780 0.00028 A2 -0.00500 0.00711 0.00480 0.00744 0.00023 A3 0.03514 -0.02924 0.11639 0.26317 -0.01792 A4 -0.00312 -0.00291 -0.01419 0.00908 0.00372 A5 -0.00363 -0.00111 0.01023 0.01331 -0.01892 A6 -0.00629 0.00479 0.03992 -0.04187 -0.00479 A7 0.06397 -0.00562 -0.01515 -0.02057 -0.02569 A8 0.01462 0.00791 -0.07031 0.10289 0.02075 A9 0.02861 0.02348 -0.37907 -0.31132 0.00799 A10 -0.00396 0.00455 0.02240 0.00701 -0.00123 A11 0.00203 -0.01552 -0.14581 -0.01686 0.00034 A12 -0.00316 -0.00012 -0.00408 -0.00627 -0.00071 A13 -0.00375 -0.00123 0.04250 0.02354 0.00239 A14 -0.00024 -0.00174 -0.01278 0.01448 0.00132 D1 -0.00072 0.00033 0.02184 -0.04497 -0.00154 D2 -0.01161 0.01213 -0.00740 -0.07849 -0.00256 D3 0.00303 -0.00301 -0.00935 0.00438 0.00020 D4 0.00085 -0.00143 0.00158 0.00976 0.00223 D5 -0.00016 -0.00278 -0.00716 0.00557 0.00073 D6 -0.04455 0.00250 0.01372 0.00185 0.00202 D7 0.07293 0.03445 0.02511 -0.04790 -0.00904 D8 -0.00610 0.03355 0.09213 -0.19671 0.00680 D9 -0.00046 0.00192 -0.00346 0.00451 -0.00072 D10 -0.00377 0.02352 -0.15202 -0.29290 0.00998 D11 -0.00660 -0.00095 0.00406 -0.00156 0.00098 D12 0.00310 0.00138 0.06873 0.05192 0.00221 D13 -0.00091 0.00289 0.00571 -0.04317 0.00071 B6 B7 B8 B9 B10 B6 0.39397 B7 0.00159 0.38898 B8 0.00091 0.00065 0.18092 B9 -0.00035 0.00031 -0.12428 0.39536 B10 0.00449 0.00454 0.00479 -0.04728 0.80582 B11 -0.00019 -0.00105 -0.00064 -0.00277 0.01238 B12 0.00198 0.00311 -0.00198 -0.06891 0.09157 B13 0.00031 -0.00062 -0.00030 0.00006 0.00927 B14 -0.00361 0.00214 -0.00050 0.00223 0.01892 B15 -0.00018 0.00000 0.00066 0.00878 -0.00225 A1 -0.00015 0.00284 -0.00359 -0.01762 0.01673 A2 -0.00255 0.00627 0.00220 -0.00231 0.01046 A3 0.01222 -0.02829 -0.00060 -0.01950 0.00072 A4 -0.01820 0.00338 -0.00873 -0.00334 0.00195 A5 0.00346 -0.00325 -0.00565 0.00079 -0.00639 A6 0.00093 -0.00102 -0.00648 0.00791 -0.01166 A7 0.00864 0.02364 1.42053 -0.87545 0.01920 A8 -0.01000 -0.02804 -1.41920 1.80796 -0.31859 A9 0.00785 0.01311 0.04573 0.90531 0.12575 A10 -0.00145 -0.00309 0.00466 0.02391 0.00446 A11 0.00027 0.00462 0.01735 -0.01764 0.34371 A12 -0.00135 -0.00039 -0.00672 0.01030 0.04253 A13 0.00287 -0.00112 -0.00374 -0.02616 -0.02771 A14 0.00067 0.00124 0.00099 -0.01932 0.01929 D1 0.00154 0.00104 0.00884 -0.04633 0.04906 D2 0.00220 0.00236 0.00733 -0.00129 0.01339 D3 -0.00091 -0.00053 0.00261 -0.01886 0.00178 D4 0.00120 0.00201 0.00323 0.00647 0.00262 D5 -0.00021 0.00309 -0.00246 0.00198 0.00158 D6 0.00958 -0.00391 -0.23562 0.13965 0.12179 D7 -0.00557 0.00744 0.22579 0.39863 -0.40978 D8 0.00348 0.00985 0.01708 0.12652 -0.19982 D9 -0.00202 0.00058 -0.00923 0.00510 0.03816 D10 0.00968 0.00763 0.03881 0.49574 -0.03390 D11 0.00122 -0.00129 0.00959 -0.01363 0.00639 D12 0.00164 0.00166 -0.00119 -0.03073 -0.04900 D13 0.00154 -0.00014 -0.00146 0.04829 -0.04053 B11 B12 B13 B14 B15 B11 0.39770 B12 -0.00540 0.42490 B13 -0.00242 0.00772 0.38752 B14 -0.00739 0.01076 0.00385 0.37299 B15 0.00136 0.00421 -0.00066 0.00326 0.37127 A1 -0.00395 0.03203 -0.00131 -0.00025 -0.00093 A2 -0.00348 -0.01227 -0.00036 0.00351 -0.00087 A3 -0.01072 -0.11825 0.00530 -0.01287 -0.01105 A4 -0.00833 0.00614 -0.00165 -0.00626 -0.00241 A5 0.00072 -0.00546 -0.00348 -0.00301 0.00289 A6 0.00356 -0.00490 -0.00271 -0.00653 0.00340 A7 -0.00114 -0.05061 0.03552 0.00392 -0.00789 A8 -0.03159 -0.28439 -0.02191 -0.00023 0.03294 A9 -0.01893 -0.06046 0.00469 0.08862 0.00827 A10 0.00637 -0.00683 -0.00578 -0.00174 0.00454 A11 -0.01364 0.06066 -0.02116 0.02917 -0.03356 A12 0.01416 -0.03543 0.00065 -0.00086 -0.00179 A13 0.00137 0.04361 -0.00128 -0.00250 -0.00950 A14 -0.00570 0.04052 0.00606 -0.00850 -0.00292 D1 0.00005 0.06326 0.00150 0.00255 0.00109 D2 -0.00338 0.07515 0.00299 -0.00023 0.00234 D3 -0.00747 0.00920 0.00478 0.00194 -0.00275 D4 -0.00680 0.00696 -0.00129 -0.00339 -0.00147 D5 -0.00451 0.00040 -0.00020 -0.00830 -0.00149 D6 -0.03517 0.07918 -0.00891 0.02023 0.01549 D7 0.04043 -0.21243 0.01263 -0.01475 0.01275 D8 -0.02931 0.10202 0.00232 -0.01005 0.02936 D9 0.00606 0.01043 0.00389 0.01140 0.00251 D10 -0.01071 0.04492 0.01025 0.03071 0.03146 D11 -0.00188 0.00568 -0.00514 -0.00778 0.00127 D12 -0.00060 -0.01423 0.00433 0.00452 0.01494 D13 -0.00527 0.00699 -0.00232 -0.01609 -0.00373 A1 A2 A3 A4 A5 A1 0.27032 A2 0.07570 0.30635 A3 -0.13000 0.10408 1.32830 A4 0.00028 0.00333 -0.04684 0.26141 A5 -0.00224 -0.00339 -0.00319 0.08878 0.25931 A6 0.00050 0.02506 0.14477 -0.01816 0.00598 A7 -0.01156 0.03413 0.04717 -0.10508 -0.04992 A8 -0.23212 -0.00411 0.76068 0.07960 0.03302 A9 -0.03509 -0.00144 0.00410 0.00714 -0.01678 A10 -0.00806 -0.00481 0.03473 -0.00920 0.00916 A11 0.00797 0.07492 0.41136 -0.00045 -0.01033 A12 0.00764 0.00103 -0.00672 0.00343 0.00565 A13 -0.01002 -0.01453 -0.00487 -0.00299 -0.00249 A14 -0.00347 0.00548 0.08841 -0.00597 -0.00274 D1 -0.00185 -0.06992 -0.15787 -0.00464 0.00311 D2 0.08749 -0.05139 -0.34405 -0.00381 0.00361 D3 -0.00329 -0.00388 -0.01231 0.00711 -0.01389 D4 0.00059 0.00278 -0.01244 0.02362 -0.00256 D5 -0.00079 0.00049 0.00624 -0.00374 0.00033 D6 -0.00525 -0.01382 -0.03776 0.01604 0.01231 D7 -0.05525 -0.08841 -0.12235 -0.05587 -0.00025 D8 0.07213 -0.15147 -0.88735 0.00429 0.02539 D9 0.00182 0.01148 -0.02008 0.00818 0.00284 D10 -0.00249 -0.07916 -0.53430 0.00787 0.00105 D11 -0.00138 0.00380 -0.00529 0.00124 0.00342 D12 -0.00755 -0.00247 0.02846 0.00035 0.00552 D13 0.00117 -0.01142 -0.14442 0.00103 -0.00279 A6 A7 A8 A9 A10 A6 0.30009 A7 -0.05832 15.32865 A8 0.09328 -15.22499 20.09108 A9 -0.01225 -0.03800 3.42062 5.07811 A10 0.00631 -0.06500 0.13118 0.10278 0.17393 A11 -0.01827 0.13846 -0.10157 0.91197 0.02034 A12 0.00234 -0.04706 0.04164 0.02734 0.00000 A13 0.00602 -0.02959 -0.02857 -0.28315 -0.00411 A14 -0.00234 0.02162 -0.05772 -0.01812 -0.00472 D1 -0.00847 0.02227 -0.39699 -0.06375 -0.00472 D2 -0.00473 0.04941 -0.40890 0.02305 -0.00112 D3 -0.00283 -0.00518 0.04531 -0.02599 -0.01499 D4 -0.00867 0.01034 -0.02469 -0.01030 -0.01003 D5 -0.01912 -0.04826 0.08447 0.02400 -0.00833 D6 0.01009 -2.04669 2.10020 -0.29051 0.19864 D7 -0.00283 2.12143 0.11162 1.95331 -0.12614 D8 0.02160 0.22533 -0.11760 0.00406 0.00198 D9 -0.00466 -0.04722 0.02907 -0.03597 0.04884 D10 0.00746 0.00311 1.74404 2.43751 0.00698 D11 0.00461 -0.07120 0.06511 -0.03133 -0.04117 D12 -0.00079 -0.01839 -0.03419 -0.35067 -0.00068 D13 0.00645 0.03809 0.06652 0.02821 0.01050 A11 A12 A13 A14 D1 A11 1.39668 A12 0.16229 0.30242 A13 -0.10499 0.00459 0.29489 A14 0.09634 -0.01832 0.06519 0.28909 D1 0.02312 -0.00376 0.00101 -0.00532 0.24297 D2 -0.11220 -0.00209 -0.00345 -0.01145 0.13002 D3 -0.02399 -0.00436 -0.00219 0.00476 0.00461 D4 -0.00559 -0.00080 -0.00589 -0.00236 0.00170 D5 0.00757 -0.00043 0.00536 -0.00392 0.00467 D6 0.03509 0.01825 0.05803 -0.02354 -0.03246 D7 -0.55575 -0.01852 -0.05299 -0.06720 -0.09225 D8 -0.90060 -0.03849 0.08554 -0.17178 0.06670 D9 0.00376 0.01831 0.00038 -0.00006 0.00060 D10 -0.10751 -0.01749 -0.06865 -0.14338 0.00714 D11 0.00224 0.02243 0.00495 -0.00535 0.00251 D12 -0.16525 -0.00074 0.00731 -0.06766 -0.00595 D13 -0.16157 0.00592 0.06463 -0.00621 0.00043 D2 D3 D4 D5 D6 D2 0.27424 D3 0.00228 0.10987 D4 -0.00915 -0.00693 0.11911 D5 0.01312 -0.02897 -0.02542 0.11189 D6 -0.01423 -0.01347 0.00071 0.01180 4.00423 D7 0.13451 -0.03298 -0.04249 -0.03149 -3.95106 D8 0.32430 -0.00181 -0.00181 -0.03324 0.61190 D9 0.00126 0.00286 0.00589 0.00185 0.36822 D10 0.13972 -0.01709 -0.01849 0.01962 -0.04854 D11 -0.00348 -0.00473 -0.00515 -0.00031 0.02455 D12 -0.00593 0.00115 0.00635 -0.00520 -0.02100 D13 0.01991 -0.00654 -0.00375 0.00806 0.00636 D7 D8 D9 D10 D11 D7 5.91469 D8 0.40739 1.80072 D9 -0.39456 -0.11978 0.23423 D10 1.34277 0.97879 -0.01269 2.10388 D11 -0.01593 0.01621 0.01452 -0.03122 0.10255 D12 0.03402 0.07402 -0.00982 -0.09921 -0.00656 D13 0.14218 0.28101 -0.00855 0.25624 -0.00851 D12 D13 D12 0.22248 D13 -0.08664 0.23022 ANGLE THETA= 94.27503 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 60 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05284 -0.00058 0.00000 -0.00214 -0.00214 2.05070 B2 2.04812 0.00032 0.00000 0.00094 0.00094 2.04906 B3 2.85008 -0.00026 0.00000 -0.00098 -0.00098 2.84910 B4 2.48600 -0.00001 0.00000 0.00027 0.00027 2.48627 B5 2.02735 0.00080 0.00000 0.00222 0.00222 2.02957 B6 2.02835 0.00011 0.00000 0.00042 0.00042 2.02877 B7 2.03476 0.00006 0.00000 -0.00002 -0.00002 2.03474 B8 7.90986 0.00316 0.00000 0.00401 0.00401 7.91386 B9 6.82718 0.00050 0.00000 -0.00127 -0.00127 6.82590 B10 2.48662 -0.00058 0.00000 -0.00048 -0.00048 2.48614 B11 2.03000 -0.00025 0.00000 -0.00006 -0.00006 2.02994 B12 2.84582 0.00019 0.00000 0.00348 0.00348 2.84930 B13 2.03299 0.00078 0.00000 0.00182 0.00182 2.03481 B14 2.04577 0.00209 0.00000 0.00582 0.00582 2.05159 B15 2.04978 -0.00033 0.00000 -0.00075 -0.00075 2.04902 A1 1.87880 0.00010 0.00000 0.00126 0.00126 1.88006 A2 1.92486 0.00031 0.00000 0.00206 0.00206 1.92692 A3 2.17902 0.00014 0.00000 -0.00055 -0.00055 2.17846 A4 2.12313 0.00043 0.00000 0.00325 0.00325 2.12638 A5 2.12532 0.00032 0.00000 0.00196 0.00196 2.12728 A6 2.01447 0.00004 0.00000 0.00112 0.00112 2.01558 A7 1.53102 0.00293 0.00000 0.00158 0.00158 1.53260 A8 1.30149 -0.00163 0.00000 0.00051 0.00051 1.30199 A9 1.30167 0.00012 0.00000 -0.00013 -0.00013 1.30153 A10 1.41385 -0.00003 0.00000 0.00073 0.00073 1.41458 A11 2.17899 -0.00041 0.00000 -0.00007 -0.00007 2.17892 A12 2.08821 0.00019 0.00000 0.00092 0.00092 2.08913 A13 1.91548 -0.00032 0.00000 -0.00081 -0.00081 1.91467 A14 1.92781 -0.00013 0.00000 -0.00087 -0.00087 1.92694 D1 2.08689 0.00028 0.00000 0.00265 0.00265 2.08954 D2 0.36196 -0.00037 0.00000 -0.00228 -0.00228 0.35968 D3 -0.02703 -0.00029 0.00000 -0.00231 -0.00231 -0.02935 D4 3.10463 0.00023 0.00000 0.00022 0.00022 3.10485 D5 3.09955 0.00003 0.00000 0.00106 0.00106 3.10061 D6 1.13651 -0.00162 0.00000 -0.00175 -0.00175 1.13476 D7 1.17191 0.00099 0.00000 0.00018 0.00018 1.17210 D8 -0.91333 -0.00043 0.00000 -0.00065 -0.00065 -0.91398 D9 1.30419 -0.00114 0.00000 -0.00876 -0.00876 1.29543 D10 1.17214 -0.00013 0.00000 -0.00027 -0.00027 1.17187 D11 -1.92481 -0.00004 0.00000 -0.00121 -0.00121 -1.92603 D12 -3.85448 0.00002 0.00000 -0.00049 -0.00049 -3.85497 D13 0.36268 -0.00051 0.00000 -0.00332 -0.00332 0.35936 Item Value Threshold Pt 95 Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.008758 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in energy=-6.159686D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085183( 1) 3 3 H 1 1.084315( 2) 2 107.719( 16) 4 4 C 1 1.507679( 3) 3 110.405( 17) 2 119.722( 30) 0 5 5 C 4 1.315678( 4) 1 124.817( 18) 3 20.608( 31) 0 6 6 H 5 1.074003( 5) 4 121.833( 19) 1 -1.681( 32) 0 7 7 H 5 1.073576( 6) 4 121.884( 20) 1 177.895( 33) 0 8 8 H 4 1.076739( 7) 1 115.484( 21) 5 177.652( 34) 0 9 9 H 5 4.187835( 8) 4 87.812( 22) 1 65.017( 35) 0 10 10 C 5 3.612113( 9) 4 74.599( 23) 1 67.156( 36) 0 11 11 C 10 1.315609( 10) 5 74.572( 24) 4 -52.367( 37) 0 12 12 H 10 1.074200( 11) 5 81.050( 25) 4 74.223( 38) 0 13 13 C 11 1.507785( 12) 10 124.843( 26) 5 67.143( 39) 0 14 14 H 11 1.076775( 13) 10 119.698( 27) 5 -110.353( 40) 0 15 15 H 13 1.085657( 14) 11 109.703( 28) 10 -220.873( 41) 0 16 16 H 13 1.084296( 15) 11 110.405( 29) 10 20.590( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085183 3 1 0 1.032875 0.000000 -0.330015 4 6 0 -0.713936 1.227177 -0.507371 5 6 0 -0.320689 1.956240 -1.529541 6 1 0 0.578828 1.732647 -2.072089 7 1 0 -0.884186 2.803474 -1.871932 8 1 0 -1.628334 1.475784 0.003940 9 1 0 -1.041837 -1.368092 -3.972230 10 6 0 -1.289622 -1.226016 -2.937297 11 6 0 -0.440581 -1.513299 -1.974268 12 1 0 -2.266630 -0.830477 -2.730149 13 6 0 -0.700026 -1.298390 -0.504602 14 1 0 0.535202 -1.896528 -2.220089 15 1 0 -0.321189 -2.143824 0.061415 16 1 0 -1.765216 -1.225765 -0.315406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085183 0.000000 3 H 1.084315 1.752031 0.000000 4 C 1.507679 2.133517 2.142141 0.000000 5 C 2.503840 3.281234 2.664183 1.315678 0.000000 6 H 2.762365 3.647667 2.498609 2.091670 1.074003 7 H 3.485022 4.169626 3.729892 2.091823 1.073576 8 H 2.197596 2.449183 3.061290 1.076739 2.071797 9 H 4.328476 5.341771 4.409289 4.341450 4.187835 10 C 3.434232 4.398475 3.700679 3.500587 3.612113 11 C 2.526246 3.441573 2.676698 3.120372 3.499979 12 H 3.644313 4.514871 4.163781 3.403754 3.604710 13 C 1.558998 2.168702 2.172382 2.525607 3.433222 14 H 2.968510 3.848127 2.723394 3.775087 4.006647 15 H 2.168621 2.397341 2.565675 3.441136 4.397916 16 H 2.172088 2.565178 3.054836 2.675624 3.699451 6 7 8 9 10 6 H 0.000000 7 H 1.824046 0.000000 8 H 3.040961 2.415660 0.000000 9 H 3.981416 4.673121 4.923569 0.000000 10 C 3.604633 4.187621 4.008157 1.073624 0.000000 11 C 3.403664 4.340713 3.776067 2.091517 1.315609 12 H 3.885779 3.981618 3.633388 1.825352 1.074200 13 C 3.644129 4.327678 2.969245 3.485131 2.504170 14 H 3.632453 4.921980 4.582541 2.415842 2.072186 15 H 4.515407 5.341400 3.848831 4.170297 3.282150 16 H 4.163254 4.408373 2.723800 3.730401 2.664676 11 12 13 14 15 11 C 0.000000 12 H 2.090947 0.000000 13 C 1.507785 2.761567 0.000000 14 H 1.076775 3.040870 2.196919 0.000000 15 H 2.134437 3.647253 1.085657 2.449453 0.000000 16 H 2.142231 2.497730 1.084296 3.060990 1.752153 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7193 H2-C1-C4=109.6653 H3-C1-C4=110.4046 C1-C4-C5=124.8167 C4-C5-H6=121.8327 C4-C5-H7=121.884 H6-C5-H7=116.282 C1-C4-H8=115.4844 C5-C4-H8=119.6578 C4-C5-H9= 87.8117 H6-C5-H9= 71.5976 H7-C5-H9=110.4898 C4-C5-C10= 74.5987 H6-C5-C10= 81.047 H7-C5-C10=115.4779 H9-C5-C10= 13.3802 C5-C10-C11= 74.5724 C5-C10-H12= 81.0497 C11-C10-H12=121.7501 C10-C11-C13=124.8427 C10-C11-H14=119.6985 C13-C11-H14=115.4156 C11-C13-H15=109.7027 C11-C13-H16=110.4054 H15-C13-H16=107.6972 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738253 1.133527 -0.251835 2 1 0 -1.199548 2.079667 0.012072 3 1 0 -0.746460 1.052609 -1.333096 4 6 0 -1.516623 -0.000251 0.366053 5 6 0 -1.790185 -1.138553 -0.234314 6 1 0 -1.489058 -1.331544 -1.247013 7 1 0 -2.320771 -1.928558 0.262613 8 1 0 -1.824686 0.151347 1.386583 9 1 0 2.322675 -1.926914 -0.263195 10 6 0 1.791395 -1.137698 0.234346 11 6 0 1.516698 0.000340 -0.365853 12 1 0 1.490320 -1.329497 1.247496 13 6 0 0.737208 1.133702 0.251643 14 1 0 1.823388 0.152673 -1.386726 15 1 0 1.197674 2.080901 -0.011866 16 1 0 0.745018 1.052915 1.332897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0149171 2.6870261 1.9796263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9319469080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690332481 A.U. after 9 cycles Convg = 0.8121D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113152 0.000154857 -0.000529044 2 1 0.000012808 -0.000062931 0.000170690 3 1 -0.000059670 -0.000046788 -0.000020132 4 6 0.000178338 0.000479345 -0.000056940 5 6 0.000335824 0.000941744 0.000605541 6 1 0.000038004 0.000035653 0.000188098 7 1 0.000001464 0.000086376 0.000187429 8 1 -0.000098419 -0.000111016 -0.000015584 9 1 -0.000099129 -0.000125472 0.000058673 10 6 -0.000360520 -0.001120379 -0.000110590 11 6 0.000085155 -0.000237318 -0.000048544 12 1 0.000126887 -0.000215744 -0.000164265 13 6 -0.000307806 0.000027965 -0.000058079 14 1 0.000050253 0.000064062 -0.000071296 15 1 -0.000041394 0.000082266 -0.000133530 16 1 0.000025054 0.000047379 -0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120379 RMS 0.000281810 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000171( 1) 3 H 1 -0.000051( 2) 2 -0.000026( 16) 4 C 1 -0.000133( 3) 3 -0.000002( 17) 2 0.000123( 30) 0 5 C 4 -0.000623( 4) 1 -0.001101( 18) 3 -0.000067( 31) 0 6 H 5 -0.000071( 5) 4 -0.000186( 19) 1 -0.000271( 32) 0 7 H 5 0.000008( 6) 4 -0.000242( 20) 1 0.000290( 33) 0 8 H 4 0.000051( 7) 1 -0.000136( 21) 5 -0.000227( 34) 0 9 H 5 0.000082( 8) 4 -0.001121( 22) 1 0.000366( 35) 0 10 C 5 0.001534( 9) 4 0.000114( 23) 1 -0.000720( 36) 0 11 C 10 -0.000348( 10) 5 -0.000119( 24) 4 0.000636( 37) 0 12 H 10 -0.000227( 11) 5 0.000380( 25) 4 0.000115( 38) 0 13 C 11 -0.000111( 12) 10 -0.001019( 26) 5 -0.000096( 39) 0 14 H 11 0.000039( 13) 10 -0.000124( 27) 5 0.000142( 40) 0 15 H 13 -0.000148( 14) 11 -0.000134( 28) 10 -0.000021( 41) 0 16 H 13 -0.000022( 15) 11 0.000017( 29) 10 -0.000093( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001533648 RMS 0.000441193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 95 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37844 B2 0.00257 0.36971 B3 0.01155 0.00787 0.46167 B4 0.00997 -0.00868 0.09640 0.79628 B5 -0.00306 -0.00042 -0.00043 0.00091 0.39635 B6 0.00062 -0.00018 0.00479 0.00959 0.00383 B7 0.00313 -0.00105 0.00469 0.00360 -0.00029 B8 0.00246 -0.00255 0.00545 0.00433 -0.00380 B9 0.00914 0.01223 -0.05599 -0.05753 -0.00558 B10 -0.00384 -0.00090 -0.03365 -0.00853 0.00045 B11 -0.00452 0.00171 0.00736 0.00151 -0.00050 B12 -0.00982 0.00348 0.03850 -0.01606 0.00125 B13 0.00183 -0.00097 -0.00480 0.00250 -0.00074 B14 0.00897 0.00218 -0.01124 -0.00418 -0.00258 B15 -0.00120 -0.00049 0.00718 -0.00511 0.00124 A1 0.00614 0.02195 -0.04036 -0.03727 -0.00002 A2 -0.00554 0.00719 0.00503 0.00881 -0.00022 A3 0.03373 -0.02880 0.11629 0.26530 -0.01760 A4 -0.00613 -0.00170 -0.01513 0.01217 0.00600 A5 -0.00574 -0.00028 0.00963 0.01560 -0.01745 A6 -0.00715 0.00518 0.03954 -0.04122 -0.00389 A7 0.02722 0.00519 -0.01522 0.04008 -0.02233 A8 0.05265 -0.00320 -0.07050 0.03958 0.01784 A9 0.03437 0.02056 -0.37554 -0.31374 -0.00010 A10 -0.00325 0.00441 0.02221 0.00546 -0.00089 A11 0.00021 -0.01510 -0.14548 -0.01319 -0.00021 A12 -0.00385 0.00023 -0.00449 -0.00595 0.00023 A13 -0.00416 -0.00091 0.04194 0.02309 0.00363 A14 0.00017 -0.00193 -0.01259 0.01417 0.00089 D1 -0.00046 0.00013 0.02221 -0.04467 -0.00234 D2 -0.01074 0.01176 -0.00709 -0.07931 -0.00329 D3 0.00365 -0.00325 -0.00917 0.00372 -0.00024 D4 0.00116 -0.00159 0.00179 0.00967 0.00177 D5 -0.00131 -0.00224 -0.00772 0.00636 0.00203 D6 -0.02031 -0.00544 0.01609 -0.03349 -0.00519 D7 0.05061 0.04193 0.02249 -0.01626 -0.00145 D8 -0.00564 0.03379 0.09105 -0.19964 0.00907 D9 0.00493 0.00003 -0.00257 -0.00263 -0.00310 D10 0.00167 0.02123 -0.15001 -0.29785 0.00519 D11 -0.00591 -0.00120 0.00421 -0.00240 0.00060 D12 0.00300 0.00136 0.06888 0.05240 0.00190 D13 0.00067 0.00237 0.00587 -0.04545 0.00021 B6 B7 B8 B9 B10 B6 0.39399 B7 0.00156 0.38896 B8 0.00116 -0.00036 0.17797 B9 -0.00050 0.00116 -0.12026 0.39074 B10 0.00437 0.00458 0.00188 -0.04500 0.80629 B11 -0.00003 -0.00101 0.00391 -0.00650 0.01196 B12 0.00215 0.00279 -0.00038 -0.06968 0.09035 B13 0.00034 -0.00089 -0.00208 0.00193 0.00861 B14 -0.00334 0.00141 -0.00034 0.00329 0.01655 B15 -0.00017 0.00011 0.00182 0.00766 -0.00202 A1 -0.00016 0.00272 -0.00501 -0.01628 0.01650 A2 -0.00255 0.00599 -0.00017 0.00006 0.00984 A3 0.01234 -0.02860 -0.00047 -0.01909 -0.00029 A4 -0.01786 0.00315 -0.00186 -0.00850 0.00039 A5 0.00369 -0.00344 -0.00137 -0.00234 -0.00753 A6 0.00104 -0.00102 -0.00348 0.00550 -0.01201 A7 0.01129 0.01416 1.40191 -0.84501 -0.00921 A8 -0.01272 -0.01807 -1.39752 1.77426 -0.28897 A9 0.00697 0.01254 0.01698 0.92938 0.12731 A10 -0.00148 -0.00280 0.00671 0.02178 0.00516 A11 0.00036 0.00396 0.01344 -0.01341 0.34203 A12 -0.00124 -0.00033 -0.00338 0.00751 0.04233 A13 0.00298 -0.00090 0.00109 -0.03041 -0.02757 A14 0.00062 0.00124 -0.00045 -0.01816 0.01946 D1 0.00147 0.00090 0.00573 -0.04359 0.04897 D2 0.00210 0.00241 0.00503 0.00047 0.01381 D3 -0.00097 -0.00047 0.00134 -0.01793 0.00211 D4 0.00115 0.00197 0.00155 0.00789 0.00269 D5 -0.00005 0.00312 0.00198 -0.00165 0.00115 D6 0.00752 0.00099 -0.24423 0.13860 0.13862 D7 -0.00362 0.00319 0.23772 0.39595 -0.42491 D8 0.00359 0.01060 0.02696 0.11734 -0.19857 D9 -0.00252 0.00146 -0.01440 0.00783 0.04161 D10 0.00902 0.00786 0.02360 0.50761 -0.03134 D11 0.00115 -0.00120 0.00864 -0.01301 0.00680 D12 0.00163 0.00154 -0.00262 -0.02939 -0.04921 D13 0.00140 0.00017 -0.00214 0.04833 -0.03945 B11 B12 B13 B14 B15 B11 0.39789 B12 -0.00375 0.42638 B13 -0.00128 0.00777 0.38680 B14 -0.00391 0.01280 0.00312 0.37489 B15 0.00092 0.00435 -0.00026 0.00390 0.37107 A1 -0.00347 0.03182 -0.00179 -0.00106 -0.00070 A2 -0.00235 -0.01243 -0.00123 0.00233 -0.00041 A3 -0.00925 -0.11737 0.00500 -0.01203 -0.01079 A4 -0.00668 0.00940 -0.00023 -0.00032 -0.00282 A5 0.00199 -0.00329 -0.00265 0.00082 0.00268 A6 0.00380 -0.00375 -0.00198 -0.00419 0.00313 A7 0.04238 -0.03208 0.02101 0.01250 0.00225 A8 -0.07718 -0.30307 -0.00614 -0.00762 0.02209 A9 -0.01852 -0.06996 -0.00287 0.06753 0.01138 A10 0.00514 -0.00684 -0.00497 -0.00085 0.00410 A11 -0.01080 0.06096 -0.02281 0.02773 -0.03262 A12 0.01415 -0.03432 0.00152 0.00160 -0.00214 A13 0.00071 0.04486 0.00012 0.00073 -0.01014 A14 -0.00581 0.03997 0.00571 -0.00962 -0.00279 D1 0.00048 0.06245 0.00060 0.00046 0.00149 D2 -0.00379 0.07414 0.00248 -0.00214 0.00251 D3 -0.00784 0.00856 0.00453 0.00081 -0.00268 D4 -0.00674 0.00643 -0.00174 -0.00461 -0.00128 D5 -0.00429 0.00203 0.00090 -0.00490 -0.00192 D6 -0.05910 0.06261 -0.00582 0.00155 0.01189 D7 0.06156 -0.19634 0.01104 0.00496 0.01547 D8 -0.03207 0.10379 0.00550 -0.00414 0.02780 D9 0.00147 0.00606 0.00356 0.00522 0.00219 D10 -0.01305 0.03844 0.00681 0.01823 0.03262 D11 -0.00240 0.00506 -0.00527 -0.00875 0.00127 D12 -0.00017 -0.01447 0.00386 0.00369 0.01517 D13 -0.00680 0.00589 -0.00216 -0.01738 -0.00395 A1 A2 A3 A4 A5 A1 0.27004 A2 0.07516 0.30533 A3 -0.13033 0.10359 1.32867 A4 0.00068 0.00454 -0.04431 0.26621 A5 -0.00206 -0.00272 -0.00156 0.09220 0.26171 A6 0.00079 0.02576 0.14577 -0.01689 0.00694 A7 -0.02402 0.01391 0.05135 -0.03658 -0.00674 A8 -0.21883 0.01764 0.75698 0.00847 -0.01170 A9 -0.03847 -0.00910 -0.00482 -0.00053 -0.02310 A10 -0.00753 -0.00384 0.03509 -0.01069 0.00830 A11 0.00685 0.07290 0.41079 0.00323 -0.00815 A12 0.00803 0.00191 -0.00567 0.00437 0.00642 A13 -0.00931 -0.01303 -0.00350 -0.00270 -0.00208 A14 -0.00361 0.00514 0.08794 -0.00657 -0.00320 D1 -0.00231 -0.07089 -0.15875 -0.00482 0.00285 D2 0.08732 -0.05185 -0.34486 -0.00517 0.00262 D3 -0.00335 -0.00409 -0.01280 0.00612 -0.01459 D4 0.00038 0.00232 -0.01295 0.02323 -0.00289 D5 -0.00034 0.00158 0.00769 -0.00207 0.00161 D6 -0.00055 -0.00763 -0.04597 -0.02712 -0.01587 D7 -0.05890 -0.09274 -0.11374 -0.01651 0.02564 D8 0.07391 -0.14791 -0.88488 0.00249 0.02470 D9 0.00232 0.01174 -0.02276 -0.00110 -0.00338 D10 -0.00367 -0.08232 -0.53961 -0.00053 -0.00508 D11 -0.00137 0.00374 -0.00570 0.00009 0.00263 D12 -0.00781 -0.00299 0.02811 0.00067 0.00566 D13 0.00146 -0.01106 -0.14498 -0.00177 -0.00462 A6 A7 A8 A9 A10 A6 0.30032 A7 -0.02944 15.24115 A8 0.06308 -15.11278 19.95195 A9 -0.01267 -0.30952 3.70583 5.06576 A10 0.00553 -0.04805 0.11282 0.11097 0.17302 A11 -0.01645 0.10722 -0.06745 0.89335 0.02220 A12 0.00241 -0.01547 0.00848 0.02859 -0.00094 A13 0.00569 0.01481 -0.07548 -0.27747 -0.00565 A14 -0.00244 0.00774 -0.04320 -0.01795 -0.00434 D1 -0.00825 -0.00639 -0.36671 -0.06745 -0.00373 D2 -0.00506 0.02686 -0.38542 0.02475 -0.00058 D3 -0.00311 -0.01794 0.05853 -0.02420 -0.01473 D4 -0.00867 -0.00552 -0.00801 -0.01123 -0.00954 D5 -0.01887 -0.00572 0.03992 0.02417 -0.00952 D6 -0.00624 -2.17714 2.22593 -0.14762 0.19462 D7 0.01170 2.27760 -0.04242 1.82868 -0.12381 D8 0.01998 0.31338 -0.21132 0.02425 -0.00154 D9 -0.00787 -0.10551 0.08812 -0.00982 0.04906 D10 0.00552 -0.14580 1.89926 2.44651 0.01063 D11 0.00424 -0.08128 0.07545 -0.02852 -0.04104 D12 -0.00053 -0.03103 -0.02073 -0.35380 -0.00016 D13 0.00540 0.02852 0.07585 0.03731 0.01028 A11 A12 A13 A14 D1 A11 1.39292 A12 0.16444 0.30229 A13 -0.10160 0.00396 0.29338 A14 0.09546 -0.01835 0.06535 0.28914 D1 0.02093 -0.00335 0.00199 -0.00543 0.24233 D2 -0.11349 -0.00230 -0.00341 -0.01130 0.12999 D3 -0.02464 -0.00457 -0.00230 0.00489 0.00468 D4 -0.00669 -0.00070 -0.00552 -0.00237 0.00146 D5 0.01032 -0.00042 0.00475 -0.00404 0.00507 D6 0.04019 0.00151 0.03708 -0.01571 -0.01896 D7 -0.55747 -0.00389 -0.03530 -0.07416 -0.10365 D8 -0.89304 -0.04078 0.08112 -0.17099 0.06956 D9 0.00248 0.01522 -0.00298 0.00148 0.00277 D10 -0.11623 -0.01864 -0.06805 -0.14247 0.00673 D11 0.00186 0.02210 0.00464 -0.00517 0.00271 D12 -0.16635 -0.00038 0.00798 -0.06779 -0.00638 D13 -0.16132 0.00486 0.06331 -0.00571 0.00127 D2 D3 D4 D5 D6 D2 0.27462 D3 0.00256 0.11007 D4 -0.00907 -0.00683 0.11905 D5 0.01271 -0.02934 -0.02537 0.11214 D6 -0.00057 -0.00519 0.00892 -0.01175 4.17104 D7 0.12216 -0.04058 -0.04962 -0.01067 -4.12014 D8 0.32515 -0.00158 -0.00057 -0.03586 0.57624 D9 0.00411 0.00468 0.00737 -0.00269 0.41790 D10 0.14201 -0.01532 -0.01809 0.01720 0.04023 D11 -0.00313 -0.00450 -0.00500 -0.00083 0.03200 D12 -0.00608 0.00110 0.00616 -0.00478 -0.01604 D13 0.02079 -0.00600 -0.00323 0.00655 0.01769 D7 D8 D9 D10 D11 D7 6.08304 D8 0.43593 1.78924 D9 -0.44245 -0.12422 0.24703 D10 1.26284 0.98506 0.00559 2.11777 D11 -0.02295 0.01596 0.01631 -0.02903 0.10279 D12 0.03010 0.07574 -0.00924 -0.10025 -0.00653 D13 0.13079 0.27881 -0.00525 0.26196 -0.00802 D12 D13 D12 0.22223 D13 -0.08633 0.23099 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 122.94149 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05070 0.00022 0.00017 0.00034 0.00050 2.05120 B2 2.04906 -0.00007 -0.00007 -0.00010 -0.00017 2.04888 B3 2.84910 0.00003 0.00008 0.00015 0.00023 2.84933 B4 2.48627 -0.00009 -0.00002 -0.00022 -0.00024 2.48603 B5 2.02957 -0.00006 -0.00018 0.00004 -0.00014 2.02943 B6 2.02877 -0.00002 -0.00003 -0.00006 -0.00010 2.02867 B7 2.03474 0.00005 0.00000 0.00012 0.00012 2.03486 B8 7.91386 -0.00001 -0.00009 0.00097 0.00088 7.91474 B9 6.82590 0.00012 0.00032 -0.00008 0.00025 6.82615 B10 2.48614 0.00001 0.00004 -0.00006 -0.00002 2.48612 B11 2.02994 -0.00021 0.00001 -0.00051 -0.00050 2.02944 B12 2.84930 -0.00003 -0.00028 -0.00003 -0.00031 2.84899 B13 2.03481 0.00002 -0.00015 0.00020 0.00005 2.03486 B14 2.05159 -0.00016 -0.00046 0.00003 -0.00044 2.05116 B15 2.04902 -0.00004 0.00006 -0.00021 -0.00015 2.04887 A1 1.88006 0.00000 -0.00010 0.00002 -0.00008 1.87997 A2 1.92692 0.00003 -0.00017 0.00037 0.00020 1.92712 A3 2.17846 -0.00004 0.00005 0.00002 0.00006 2.17853 A4 2.12638 -0.00016 -0.00025 -0.00078 -0.00104 2.12535 A5 2.12728 -0.00012 -0.00016 -0.00026 -0.00041 2.12686 A6 2.01558 -0.00009 -0.00009 -0.00053 -0.00062 2.01496 A7 1.53260 -0.00015 -0.00017 -0.00005 -0.00022 1.53238 A8 1.30199 0.00003 -0.00008 -0.00006 -0.00014 1.30185 A9 1.30153 0.00004 -0.00003 0.00033 0.00030 1.30183 A10 1.41458 0.00004 -0.00002 -0.00026 -0.00028 1.41430 A11 2.17892 -0.00006 0.00001 -0.00046 -0.00045 2.17847 A12 2.08913 -0.00007 -0.00007 -0.00018 -0.00025 2.08888 A13 1.91467 -0.00008 0.00007 -0.00054 -0.00047 1.91420 A14 1.92694 0.00005 0.00007 0.00038 0.00045 1.92739 D1 2.08954 0.00006 -0.00022 0.00047 0.00025 2.08979 D2 0.35968 0.00003 0.00013 0.00016 0.00029 0.35997 D3 -0.02935 -0.00002 0.00020 -0.00056 -0.00037 -0.02971 D4 3.10485 0.00006 -0.00001 0.00024 0.00022 3.10508 D5 3.10061 -0.00014 -0.00006 -0.00162 -0.00169 3.09893 D6 1.13476 0.00011 0.00016 -0.00021 -0.00005 1.13471 D7 1.17210 -0.00010 0.00000 -0.00028 -0.00027 1.17182 D8 -0.91398 -0.00002 0.00004 -0.00026 -0.00022 -0.91420 D9 1.29543 0.00017 0.00069 0.00023 0.00092 1.29635 D10 1.17187 0.00004 0.00004 0.00004 0.00008 1.17195 D11 -1.92603 0.00006 0.00011 0.00047 0.00057 -1.92545 D12 -3.85497 0.00002 -0.00002 0.00076 0.00074 -3.85423 D13 0.35936 0.00000 0.00021 0.00036 0.00057 0.35993 Item Value Threshold Pt 95 Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in energy=-1.123220D-06 Optimization completed. -- Optimized point # 95 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0854 -DE/DX = 0.0002 ! ! B2 1.0842 -DE/DX = -0.0001 ! ! B3 1.5078 -DE/DX = -0.0001 ! ! B4 1.3156 -DE/DX = -0.0006 ! ! B5 1.0739 -DE/DX = -0.0001 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0768 -DE/DX = 0.0001 ! ! B8 4.1883 -DE/DX = 0.0001 ! ! B9 3.6122 -DE/DX = 0.0015 ! ! B10 1.3156 -DE/DX = -0.0003 ! ! B11 1.0739 -DE/DX = -0.0002 ! ! B12 1.5076 -DE/DX = -0.0001 ! ! B13 1.0768 -DE/DX = 0.0 ! ! B14 1.0854 -DE/DX = -0.0001 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.7146 -DE/DX = 0.0 ! ! A2 110.416 -DE/DX = 0.0 ! ! A3 124.8205 -DE/DX = -0.0011 ! ! A4 121.7734 -DE/DX = -0.0002 ! ! A5 121.8603 -DE/DX = -0.0002 ! ! A6 115.449 -DE/DX = -0.0001 ! ! A7 87.7991 -DE/DX = -0.0011 ! ! A8 74.5906 -DE/DX = 0.0001 ! ! A9 74.5895 -DE/DX = -0.0001 ! ! A10 81.0335 -DE/DX = 0.0004 ! ! A11 124.8171 -DE/DX = -0.001 ! ! A12 119.684 -DE/DX = -0.0001 ! ! A13 109.6756 -DE/DX = -0.0001 ! ! A14 110.4312 -DE/DX = 0.0 ! ! D1 119.7364 -DE/DX = 0.0001 ! ! D2 20.6247 -DE/DX = -0.0001 ! ! D3 -1.7024 -DE/DX = -0.0003 ! ! D4 177.9078 -DE/DX = 0.0003 ! ! D5 177.5554 -DE/DX = -0.0002 ! ! D6 65.0143 -DE/DX = 0.0004 ! ! D7 67.1404 -DE/DX = -0.0007 ! ! D8 -52.3797 -DE/DX = 0.0006 ! ! D9 74.2755 -DE/DX = 0.0001 ! ! D10 67.1477 -DE/DX = -0.0001 ! ! D11 -110.3204 -DE/DX = 0.0001 ! ! D12 -220.8312 -DE/DX = 0.0 ! ! D13 20.6223 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.17642 NET REACTION COORDINATE UP TO THIS POINT = 9.41051 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.100394( 1) 3 3 H 1 1.079130( 2) 2 107.690( 16) 4 4 C 1 1.508344( 3) 3 110.631( 17) 2 120.012( 30) 0 5 5 C 4 1.314215( 4) 1 124.829( 18) 3 20.428( 31) 0 6 6 H 5 1.070304( 5) 4 121.229( 19) 1 -1.886( 32) 0 7 7 H 5 1.071852( 6) 4 121.472( 20) 1 178.120( 33) 0 8 8 H 4 1.080700( 7) 1 115.103( 21) 5 176.951( 34) 0 9 9 H 5 4.201029( 8) 4 87.449( 22) 1 65.058( 35) 0 10 10 C 5 3.625456( 9) 4 74.367( 23) 1 67.120( 36) 0 11 11 C 10 1.316390( 10) 5 74.386( 24) 4 -52.495( 37) 0 12 12 H 10 1.058820( 11) 5 81.363( 25) 4 74.629( 38) 0 13 13 C 11 1.508010( 12) 10 124.701( 26) 5 67.291( 39) 0 14 14 H 11 1.078502( 13) 10 119.454( 27) 5 -110.032( 40) 0 15 15 H 13 1.075998( 14) 11 109.308( 28) 10 -221.012( 41) 0 16 16 H 13 1.080960( 15) 11 110.605( 29) 10 20.212( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100394 3 1 0 1.028101 0.000000 -0.327919 4 6 0 -0.720893 1.222340 -0.511176 5 6 0 -0.331473 1.950724 -1.533414 6 1 0 0.570364 1.725284 -2.063901 7 1 0 -0.902180 2.793312 -1.869875 8 1 0 -1.645811 1.455126 -0.002993 9 1 0 -1.043028 -1.406637 -3.956317 10 6 0 -1.284767 -1.257699 -2.926678 11 6 0 -0.430949 -1.529755 -1.962384 12 1 0 -2.252663 -0.874236 -2.733719 13 6 0 -0.694329 -1.307011 -0.494355 14 1 0 0.550147 -1.901635 -2.212026 15 1 0 -0.310052 -2.140947 0.066585 16 1 0 -1.756254 -1.237899 -0.304583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100394 0.000000 3 H 1.079130 1.759849 0.000000 4 C 1.508344 2.147314 2.141653 0.000000 5 C 2.503309 3.294259 2.665892 1.314215 0.000000 6 H 2.749838 3.648930 2.489932 2.081167 1.070304 7 H 3.480367 4.176005 3.729102 2.084918 1.071852 8 H 2.196838 2.458363 3.061499 1.080700 2.077327 9 H 4.326543 5.351342 4.408341 4.345605 4.201029 10 C 3.434804 4.410186 3.699285 3.507591 3.625456 11 C 2.525237 3.450577 2.672163 3.124756 3.508225 12 H 3.648561 4.532020 4.161198 3.417842 3.621063 13 C 1.560371 2.175683 2.168581 2.529546 3.438625 14 H 2.968491 3.858887 2.719286 3.777255 4.009793 15 H 2.164306 2.397613 2.555375 3.437193 4.393430 16 H 2.170160 2.567252 3.047223 2.677205 3.702343 6 7 8 9 10 6 H 0.000000 7 H 1.829403 0.000000 8 H 3.038382 2.414328 0.000000 9 H 3.999150 4.691764 4.917500 0.000000 10 C 3.617193 4.204033 4.004711 1.068071 0.000000 11 C 3.407083 4.349658 3.771554 2.089393 1.316390 12 H 3.895593 4.002617 3.640201 1.800392 1.058820 13 C 3.641118 4.329886 2.962458 3.480904 2.503446 14 H 3.629999 4.926343 4.579291 2.413665 2.071785 15 H 4.501317 5.333611 3.836775 4.154540 3.269529 16 H 4.157982 4.407975 2.712110 3.724557 2.664222 11 12 13 14 15 11 C 0.000000 12 H 2.084059 0.000000 13 C 1.508010 2.762327 0.000000 14 H 1.078502 3.030422 2.202883 0.000000 15 H 2.122472 3.635932 1.075998 2.447301 0.000000 16 H 2.142410 2.505868 1.080960 3.065677 1.744925 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6904 H2-C1-C4=109.8098 H3-C1-C4=110.6314 C1-C4-C5=124.8291 C4-C5-H6=121.229 C4-C5-H7=121.472 H6-C5-H7=117.299 C1-C4-H8=115.1026 C5-C4-H8=119.9986 C4-C5-H9= 87.4487 H6-C5-H9= 71.8521 H7-C5-H9=110.9166 C4-C5-C10= 74.367 H6-C5-C10= 81.0646 H7-C5-C10=115.7879 H9-C5-C10= 13.2384 C5-C10-C11= 74.3855 C5-C10-H12= 81.3631 C11-C10-H12=122.2937 C10-C11-C13=124.7014 C10-C11-H14=119.4543 C13-C11-H14=115.7945 C11-C13-H15=109.308 C11-C13-H16=110.6052 H15-C13-H16=107.9915 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737970 1.130055 0.252306 2 1 0 1.200020 2.092083 -0.015798 3 1 0 0.743006 1.052512 1.328634 4 6 0 1.519558 -0.002282 -0.365784 5 6 0 1.797669 -1.137824 0.234516 6 1 0 1.497923 -1.318779 1.245931 7 1 0 2.332873 -1.919475 -0.266927 8 1 0 1.813323 0.151239 -1.394397 9 1 0 -2.329669 -1.920937 0.255908 10 6 0 -1.797307 -1.135594 -0.234605 11 6 0 -1.517878 0.001054 0.367751 12 1 0 -1.506728 -1.332819 -1.233487 13 6 0 -0.738246 1.132729 -0.253201 14 1 0 -1.820036 0.146303 1.392821 15 1 0 -1.197313 2.068894 0.012552 16 1 0 -0.743998 1.052152 -1.331138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0284468 2.6748254 1.9752769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9278057135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.689865121 A.U. after 13 cycles Convg = 0.5185D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003340580 -0.001051218 0.010336306 2 1 0.000110397 0.000786859 -0.009772207 3 1 0.003380717 0.000354969 -0.000968385 4 6 -0.003505444 -0.002458012 0.003455662 5 6 -0.000933867 0.000884010 0.003041048 6 1 0.002048522 0.000940929 -0.002190149 7 1 0.000226531 0.000936366 -0.001570196 8 1 0.002592753 0.000272160 -0.001357851 9 1 0.002211491 -0.000903750 -0.003999357 10 6 0.008985841 -0.004875457 0.000706473 11 6 -0.000846664 0.000599726 -0.002167930 12 1 -0.010712681 0.003975404 0.003628575 13 6 0.001014546 0.005305343 -0.004548386 14 1 -0.001105027 0.000124060 0.001050868 15 1 0.002095840 -0.004795195 0.004299092 16 1 -0.002222377 -0.000096194 0.000056438 ------------------------------------------------------------------- Cartesian Forces: Max 0.010712681 RMS 0.003736251 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.009772( 1) 3 H 1 0.003515( 2) 2 -0.000230( 16) 4 C 1 -0.000138( 3) 3 -0.000204( 17) 2 -0.001559( 30) 0 5 C 4 0.002704( 4) 1 0.000574( 18) 3 -0.000456( 31) 0 6 H 5 0.002613( 5) 4 0.003494( 19) 1 -0.000440( 32) 0 7 H 5 0.001108( 6) 4 0.002918( 20) 1 -0.000517( 33) 0 8 H 4 -0.002799( 7) 1 0.001418( 21) 5 0.001053( 34) 0 9 H 5 0.002654( 8) 4 0.026887( 22) 1 -0.014159( 35) 0 10 C 5 -0.000639( 9) 4 -0.027081( 23) 1 0.014725( 36) 0 11 C 10 -0.001885( 10) 5 -0.004079( 24) 4 0.001539( 37) 0 12 H 10 0.011894( 11) 5 -0.000627( 25) 4 -0.002916( 38) 0 13 C 11 -0.000282( 12) 10 -0.000340( 26) 5 -0.002232( 39) 0 14 H 11 -0.001291( 13) 10 0.001550( 27) 5 -0.000546( 40) 0 15 H 13 0.006706( 14) 11 0.001925( 28) 10 -0.000012( 41) 0 16 H 13 0.002187( 15) 11 -0.000744( 29) 10 0.000362( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027080685 RMS 0.007361498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 96 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37844 B2 0.00257 0.36971 B3 0.01155 0.00787 0.46167 B4 0.00997 -0.00868 0.09640 0.79628 B5 -0.00306 -0.00042 -0.00043 0.00091 0.39635 B6 0.00062 -0.00018 0.00479 0.00959 0.00383 B7 0.00313 -0.00105 0.00469 0.00360 -0.00029 B8 0.00246 -0.00255 0.00545 0.00433 -0.00380 B9 0.00914 0.01223 -0.05599 -0.05753 -0.00558 B10 -0.00384 -0.00090 -0.03365 -0.00853 0.00045 B11 -0.00452 0.00171 0.00736 0.00151 -0.00050 B12 -0.00982 0.00348 0.03850 -0.01606 0.00125 B13 0.00183 -0.00097 -0.00480 0.00250 -0.00074 B14 0.00897 0.00218 -0.01124 -0.00418 -0.00258 B15 -0.00120 -0.00049 0.00718 -0.00511 0.00124 A1 0.00614 0.02195 -0.04036 -0.03727 -0.00002 A2 -0.00554 0.00719 0.00503 0.00881 -0.00022 A3 0.03373 -0.02880 0.11629 0.26530 -0.01760 A4 -0.00613 -0.00170 -0.01513 0.01217 0.00600 A5 -0.00574 -0.00028 0.00963 0.01560 -0.01745 A6 -0.00715 0.00518 0.03954 -0.04122 -0.00389 A7 0.02722 0.00519 -0.01522 0.04008 -0.02233 A8 0.05265 -0.00320 -0.07050 0.03958 0.01784 A9 0.03437 0.02056 -0.37554 -0.31374 -0.00010 A10 -0.00325 0.00441 0.02221 0.00546 -0.00089 A11 0.00021 -0.01510 -0.14548 -0.01319 -0.00021 A12 -0.00385 0.00023 -0.00449 -0.00595 0.00023 A13 -0.00416 -0.00091 0.04194 0.02309 0.00363 A14 0.00017 -0.00193 -0.01259 0.01417 0.00089 D1 -0.00046 0.00013 0.02221 -0.04467 -0.00234 D2 -0.01074 0.01176 -0.00709 -0.07931 -0.00329 D3 0.00365 -0.00325 -0.00917 0.00372 -0.00024 D4 0.00116 -0.00159 0.00179 0.00967 0.00177 D5 -0.00131 -0.00224 -0.00772 0.00636 0.00203 D6 -0.02031 -0.00544 0.01609 -0.03349 -0.00519 D7 0.05061 0.04193 0.02249 -0.01626 -0.00145 D8 -0.00564 0.03379 0.09105 -0.19964 0.00907 D9 0.00493 0.00003 -0.00257 -0.00263 -0.00310 D10 0.00167 0.02123 -0.15001 -0.29785 0.00519 D11 -0.00591 -0.00120 0.00421 -0.00240 0.00060 D12 0.00300 0.00136 0.06888 0.05240 0.00190 D13 0.00067 0.00237 0.00587 -0.04545 0.00021 B6 B7 B8 B9 B10 B6 0.39399 B7 0.00156 0.38896 B8 0.00116 -0.00036 0.17797 B9 -0.00050 0.00116 -0.12026 0.39074 B10 0.00437 0.00458 0.00188 -0.04500 0.80629 B11 -0.00003 -0.00101 0.00391 -0.00650 0.01196 B12 0.00215 0.00279 -0.00038 -0.06968 0.09035 B13 0.00034 -0.00089 -0.00208 0.00193 0.00861 B14 -0.00334 0.00141 -0.00034 0.00329 0.01655 B15 -0.00017 0.00011 0.00182 0.00766 -0.00202 A1 -0.00016 0.00272 -0.00501 -0.01628 0.01650 A2 -0.00255 0.00599 -0.00017 0.00006 0.00984 A3 0.01234 -0.02860 -0.00047 -0.01909 -0.00029 A4 -0.01786 0.00315 -0.00186 -0.00850 0.00039 A5 0.00369 -0.00344 -0.00137 -0.00234 -0.00753 A6 0.00104 -0.00102 -0.00348 0.00550 -0.01201 A7 0.01129 0.01416 1.40191 -0.84501 -0.00921 A8 -0.01272 -0.01807 -1.39752 1.77426 -0.28897 A9 0.00697 0.01254 0.01698 0.92938 0.12731 A10 -0.00148 -0.00280 0.00671 0.02178 0.00516 A11 0.00036 0.00396 0.01344 -0.01341 0.34203 A12 -0.00124 -0.00033 -0.00338 0.00751 0.04233 A13 0.00298 -0.00090 0.00109 -0.03041 -0.02757 A14 0.00062 0.00124 -0.00045 -0.01816 0.01946 D1 0.00147 0.00090 0.00573 -0.04359 0.04897 D2 0.00210 0.00241 0.00503 0.00047 0.01381 D3 -0.00097 -0.00047 0.00134 -0.01793 0.00211 D4 0.00115 0.00197 0.00155 0.00789 0.00269 D5 -0.00005 0.00312 0.00198 -0.00165 0.00115 D6 0.00752 0.00099 -0.24423 0.13860 0.13862 D7 -0.00362 0.00319 0.23772 0.39595 -0.42491 D8 0.00359 0.01060 0.02696 0.11734 -0.19857 D9 -0.00252 0.00146 -0.01440 0.00783 0.04161 D10 0.00902 0.00786 0.02360 0.50761 -0.03134 D11 0.00115 -0.00120 0.00864 -0.01301 0.00680 D12 0.00163 0.00154 -0.00262 -0.02939 -0.04921 D13 0.00140 0.00017 -0.00214 0.04833 -0.03945 B11 B12 B13 B14 B15 B11 0.39789 B12 -0.00375 0.42638 B13 -0.00128 0.00777 0.38680 B14 -0.00391 0.01280 0.00312 0.37489 B15 0.00092 0.00435 -0.00026 0.00390 0.37107 A1 -0.00347 0.03182 -0.00179 -0.00106 -0.00070 A2 -0.00235 -0.01243 -0.00123 0.00233 -0.00041 A3 -0.00925 -0.11737 0.00500 -0.01203 -0.01079 A4 -0.00668 0.00940 -0.00023 -0.00032 -0.00282 A5 0.00199 -0.00329 -0.00265 0.00082 0.00268 A6 0.00380 -0.00375 -0.00198 -0.00419 0.00313 A7 0.04238 -0.03208 0.02101 0.01250 0.00225 A8 -0.07718 -0.30307 -0.00614 -0.00762 0.02209 A9 -0.01852 -0.06996 -0.00287 0.06753 0.01138 A10 0.00514 -0.00684 -0.00497 -0.00085 0.00410 A11 -0.01080 0.06096 -0.02281 0.02773 -0.03262 A12 0.01415 -0.03432 0.00152 0.00160 -0.00214 A13 0.00071 0.04486 0.00012 0.00073 -0.01014 A14 -0.00581 0.03997 0.00571 -0.00962 -0.00279 D1 0.00048 0.06245 0.00060 0.00046 0.00149 D2 -0.00379 0.07414 0.00248 -0.00214 0.00251 D3 -0.00784 0.00856 0.00453 0.00081 -0.00268 D4 -0.00674 0.00643 -0.00174 -0.00461 -0.00128 D5 -0.00429 0.00203 0.00090 -0.00490 -0.00192 D6 -0.05910 0.06261 -0.00582 0.00155 0.01189 D7 0.06156 -0.19634 0.01104 0.00496 0.01547 D8 -0.03207 0.10379 0.00550 -0.00414 0.02780 D9 0.00147 0.00606 0.00356 0.00522 0.00219 D10 -0.01305 0.03844 0.00681 0.01823 0.03262 D11 -0.00240 0.00506 -0.00527 -0.00875 0.00127 D12 -0.00017 -0.01447 0.00386 0.00369 0.01517 D13 -0.00680 0.00589 -0.00216 -0.01738 -0.00395 A1 A2 A3 A4 A5 A1 0.27004 A2 0.07516 0.30533 A3 -0.13033 0.10359 1.32867 A4 0.00068 0.00454 -0.04431 0.26621 A5 -0.00206 -0.00272 -0.00156 0.09220 0.26171 A6 0.00079 0.02576 0.14577 -0.01689 0.00694 A7 -0.02402 0.01391 0.05135 -0.03658 -0.00674 A8 -0.21883 0.01764 0.75698 0.00847 -0.01170 A9 -0.03847 -0.00910 -0.00482 -0.00053 -0.02310 A10 -0.00753 -0.00384 0.03509 -0.01069 0.00830 A11 0.00685 0.07290 0.41079 0.00323 -0.00815 A12 0.00803 0.00191 -0.00567 0.00437 0.00642 A13 -0.00931 -0.01303 -0.00350 -0.00270 -0.00208 A14 -0.00361 0.00514 0.08794 -0.00657 -0.00320 D1 -0.00231 -0.07089 -0.15875 -0.00482 0.00285 D2 0.08732 -0.05185 -0.34486 -0.00517 0.00262 D3 -0.00335 -0.00409 -0.01280 0.00612 -0.01459 D4 0.00038 0.00232 -0.01295 0.02323 -0.00289 D5 -0.00034 0.00158 0.00769 -0.00207 0.00161 D6 -0.00055 -0.00763 -0.04597 -0.02712 -0.01587 D7 -0.05890 -0.09274 -0.11374 -0.01651 0.02564 D8 0.07391 -0.14791 -0.88488 0.00249 0.02470 D9 0.00232 0.01174 -0.02276 -0.00110 -0.00338 D10 -0.00367 -0.08232 -0.53961 -0.00053 -0.00508 D11 -0.00137 0.00374 -0.00570 0.00009 0.00263 D12 -0.00781 -0.00299 0.02811 0.00067 0.00566 D13 0.00146 -0.01106 -0.14498 -0.00177 -0.00462 A6 A7 A8 A9 A10 A6 0.30032 A7 -0.02944 15.24115 A8 0.06308 -15.11278 19.95195 A9 -0.01267 -0.30952 3.70583 5.06576 A10 0.00553 -0.04805 0.11282 0.11097 0.17302 A11 -0.01645 0.10722 -0.06745 0.89335 0.02220 A12 0.00241 -0.01547 0.00848 0.02859 -0.00094 A13 0.00569 0.01481 -0.07548 -0.27747 -0.00565 A14 -0.00244 0.00774 -0.04320 -0.01795 -0.00434 D1 -0.00825 -0.00639 -0.36671 -0.06745 -0.00373 D2 -0.00506 0.02686 -0.38542 0.02475 -0.00058 D3 -0.00311 -0.01794 0.05853 -0.02420 -0.01473 D4 -0.00867 -0.00552 -0.00801 -0.01123 -0.00954 D5 -0.01887 -0.00572 0.03992 0.02417 -0.00952 D6 -0.00624 -2.17714 2.22593 -0.14762 0.19462 D7 0.01170 2.27760 -0.04242 1.82868 -0.12381 D8 0.01998 0.31338 -0.21132 0.02425 -0.00154 D9 -0.00787 -0.10551 0.08812 -0.00982 0.04906 D10 0.00552 -0.14580 1.89926 2.44651 0.01063 D11 0.00424 -0.08128 0.07545 -0.02852 -0.04104 D12 -0.00053 -0.03103 -0.02073 -0.35380 -0.00016 D13 0.00540 0.02852 0.07585 0.03731 0.01028 A11 A12 A13 A14 D1 A11 1.39292 A12 0.16444 0.30229 A13 -0.10160 0.00396 0.29338 A14 0.09546 -0.01835 0.06535 0.28914 D1 0.02093 -0.00335 0.00199 -0.00543 0.24233 D2 -0.11349 -0.00230 -0.00341 -0.01130 0.12999 D3 -0.02464 -0.00457 -0.00230 0.00489 0.00468 D4 -0.00669 -0.00070 -0.00552 -0.00237 0.00146 D5 0.01032 -0.00042 0.00475 -0.00404 0.00507 D6 0.04019 0.00151 0.03708 -0.01571 -0.01896 D7 -0.55747 -0.00389 -0.03530 -0.07416 -0.10365 D8 -0.89304 -0.04078 0.08112 -0.17099 0.06956 D9 0.00248 0.01522 -0.00298 0.00148 0.00277 D10 -0.11623 -0.01864 -0.06805 -0.14247 0.00673 D11 0.00186 0.02210 0.00464 -0.00517 0.00271 D12 -0.16635 -0.00038 0.00798 -0.06779 -0.00638 D13 -0.16132 0.00486 0.06331 -0.00571 0.00127 D2 D3 D4 D5 D6 D2 0.27462 D3 0.00256 0.11007 D4 -0.00907 -0.00683 0.11905 D5 0.01271 -0.02934 -0.02537 0.11214 D6 -0.00057 -0.00519 0.00892 -0.01175 4.17104 D7 0.12216 -0.04058 -0.04962 -0.01067 -4.12014 D8 0.32515 -0.00158 -0.00057 -0.03586 0.57624 D9 0.00411 0.00468 0.00737 -0.00269 0.41790 D10 0.14201 -0.01532 -0.01809 0.01720 0.04023 D11 -0.00313 -0.00450 -0.00500 -0.00083 0.03200 D12 -0.00608 0.00110 0.00616 -0.00478 -0.01604 D13 0.02079 -0.00600 -0.00323 0.00655 0.01769 D7 D8 D9 D10 D11 D7 6.08304 D8 0.43593 1.78924 D9 -0.44245 -0.12422 0.24703 D10 1.26284 0.98506 0.00559 2.11777 D11 -0.02295 0.01596 0.01631 -0.02903 0.10279 D12 0.03010 0.07574 -0.00924 -0.10025 -0.00653 D13 0.13079 0.27881 -0.00525 0.26196 -0.00802 D12 D13 D12 0.22223 D13 -0.08633 0.23099 ANGLE THETA= 63.99127 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 61 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.07944 -0.00763 0.00000 -0.02544 -0.02544 2.05400 B2 2.03926 0.00291 0.00000 0.00944 0.00944 2.04870 B3 2.85036 -0.00017 0.00000 -0.00108 -0.00108 2.84927 B4 2.48351 -0.00055 0.00000 0.00297 0.00297 2.48648 B5 2.02258 0.00201 0.00000 0.00663 0.00663 2.02922 B6 2.02551 0.00095 0.00000 0.00306 0.00306 2.02857 B7 2.04223 -0.00232 0.00000 -0.00687 -0.00687 2.03535 B8 7.93879 0.00459 0.00000 0.00551 0.00551 7.94431 B9 6.85112 0.00657 0.00000 0.00108 0.00108 6.85220 B10 2.48762 -0.00163 0.00000 -0.00168 -0.00168 2.48593 B11 2.00088 0.00954 0.00000 0.02936 0.02936 2.03024 B12 2.84973 -0.00031 0.00000 -0.00060 -0.00060 2.84913 B13 2.03807 -0.00090 0.00000 -0.00303 -0.00303 2.03504 B14 2.03334 0.00531 0.00000 0.01874 0.01874 2.05208 B15 2.04272 0.00173 0.00000 0.00612 0.00612 2.04884 A1 1.87955 -0.00013 0.00000 0.00060 0.00060 1.88016 A2 1.93088 0.00012 0.00000 -0.00278 -0.00278 1.92810 A3 2.17868 -0.00074 0.00000 0.00126 0.00126 2.17994 A4 2.11585 0.00040 0.00000 0.00965 0.00965 2.12550 A5 2.12009 0.00021 0.00000 0.00658 0.00658 2.12667 A6 2.00892 -0.00009 0.00000 0.00462 0.00462 2.01354 A7 1.52627 0.00078 0.00000 0.00053 0.00053 1.52680 A8 1.29795 -0.00208 0.00000 -0.00036 -0.00036 1.29759 A9 1.29827 -0.00083 0.00000 -0.00031 -0.00031 1.29796 A10 1.42005 0.00124 0.00000 -0.00440 -0.00440 1.41565 A11 2.17645 -0.00122 0.00000 0.00318 0.00318 2.17963 A12 2.08487 0.00002 0.00000 0.00191 0.00191 2.08678 A13 1.90778 -0.00016 0.00000 0.00480 0.00480 1.91259 A14 1.93043 0.00010 0.00000 -0.00261 -0.00261 1.92782 D1 2.09461 -0.00003 0.00000 -0.00570 -0.00570 2.08890 D2 0.35653 -0.00087 0.00000 -0.00014 -0.00014 0.35639 D3 -0.03291 -0.00107 0.00000 0.00517 0.00517 -0.02774 D4 3.10878 0.00095 0.00000 -0.00139 -0.00139 3.10739 D5 3.08837 -0.00075 0.00000 0.01112 0.01112 3.09949 D6 1.13548 -0.00088 0.00000 -0.00029 -0.00029 1.13519 D7 1.17146 0.00044 0.00000 0.00128 0.00128 1.17274 D8 -0.91621 -0.00027 0.00000 0.00237 0.00237 -0.91385 D9 1.30252 -0.00046 0.00000 -0.00439 -0.00439 1.29813 D10 1.17445 -0.00024 0.00000 -0.00202 -0.00202 1.17243 D11 -1.92042 0.00053 0.00000 -0.00498 -0.00498 -1.92540 D12 -3.85739 -0.00051 0.00000 -0.00088 -0.00088 -3.85827 D13 0.35277 -0.00047 0.00000 0.00404 0.00404 0.35681 Item Value Threshold Pt 96 Converged? Maximum Force 0.009538 0.000450 NO RMS Force 0.002592 0.000300 NO Maximum Displacement 0.029362 0.001800 NO RMS Displacement 0.007913 0.001200 NO Predicted change in energy=-4.873173D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086932( 1) 3 3 H 1 1.084123( 2) 2 107.725( 16) 4 4 C 1 1.507771( 3) 3 110.472( 17) 2 119.685( 30) 0 5 5 C 4 1.315786( 4) 1 124.901( 18) 3 20.420( 31) 0 6 6 H 5 1.073815( 5) 4 121.782( 19) 1 -1.590( 32) 0 7 7 H 5 1.073474( 6) 4 121.849( 20) 1 178.040( 33) 0 8 8 H 4 1.077063( 7) 1 115.367( 21) 5 177.588( 34) 0 9 9 H 5 4.203946( 8) 4 87.479( 22) 1 65.042( 35) 0 10 10 C 5 3.626027( 9) 4 74.346( 23) 1 67.193( 36) 0 11 11 C 10 1.315498( 10) 5 74.368( 24) 4 -52.360( 37) 0 12 12 H 10 1.074357( 11) 5 81.111( 25) 4 74.377( 38) 0 13 13 C 11 1.507694( 12) 10 124.884( 26) 5 67.175( 39) 0 14 14 H 11 1.076898( 13) 10 119.564( 27) 5 -110.317( 40) 0 15 15 H 13 1.085915( 14) 11 109.583( 28) 10 -221.063( 41) 0 16 16 H 13 1.084201( 15) 11 110.456( 29) 10 20.443( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086932 3 1 0 1.032659 0.000000 -0.330061 4 6 0 -0.715284 1.227159 -0.505788 5 6 0 -0.322876 1.960721 -1.525197 6 1 0 0.577127 1.739858 -2.067683 7 1 0 -0.887554 2.808672 -1.863523 8 1 0 -1.631732 1.470491 0.005072 9 1 0 -1.043456 -1.382625 -3.969776 10 6 0 -1.290842 -1.236430 -2.935638 11 6 0 -0.440369 -1.516984 -1.972041 12 1 0 -2.269103 -0.842216 -2.731079 13 6 0 -0.699423 -1.299193 -0.502824 14 1 0 0.536614 -1.896468 -2.219440 15 1 0 -0.318544 -2.144113 0.063086 16 1 0 -1.764381 -1.228065 -0.312309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086932 0.000000 3 H 1.084123 1.753354 0.000000 4 C 1.507771 2.134082 2.142919 0.000000 5 C 2.504976 3.282057 2.666506 1.315786 0.000000 6 H 2.763240 3.648531 2.500789 2.091101 1.073815 7 H 3.485557 4.169122 3.731938 2.091484 1.073474 8 H 2.196570 2.448533 3.061639 1.077063 2.072475 9 H 4.331233 5.345161 4.412418 4.349469 4.203946 10 C 3.437005 4.401830 3.703573 3.507807 3.626027 11 C 2.526680 3.442743 2.677153 3.123427 3.508263 12 H 3.649239 4.520549 4.168435 3.413002 3.619172 13 C 1.558822 2.168967 2.172062 2.526403 3.437161 14 H 2.968242 3.849239 2.722573 3.776360 4.012306 15 H 2.168564 2.397280 2.564670 3.441873 4.401400 16 H 2.172262 2.564967 3.054814 2.676969 3.703699 6 7 8 9 10 6 H 0.000000 7 H 1.824647 0.000000 8 H 3.041041 2.415818 0.000000 9 H 3.999268 4.693355 4.928058 0.000000 10 C 3.619523 4.204156 4.011409 1.073319 0.000000 11 C 3.413424 4.350064 3.775358 2.091104 1.315498 12 H 3.899773 3.998790 3.638870 1.824452 1.074357 13 C 3.648862 4.331449 2.966194 3.484979 2.504457 14 H 3.639716 4.928821 4.581112 2.413365 2.070793 15 H 4.519694 5.344686 3.846192 4.167654 3.280487 16 H 4.168041 4.412521 2.720392 3.731044 2.665740 11 12 13 14 15 11 C 0.000000 12 H 2.091822 0.000000 13 C 1.507694 2.763665 0.000000 14 H 1.076898 3.040603 2.198021 0.000000 15 H 2.133043 3.647872 1.085915 2.450009 0.000000 16 H 2.142707 2.500814 1.084201 3.062432 1.752287 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.725 H2-C1-C4=109.6002 H3-C1-C4=110.472 C1-C4-C5=124.9013 C4-C5-H6=121.7821 C4-C5-H7=121.8491 H6-C5-H7=116.3678 C1-C4-H8=115.3674 C5-C4-H8=119.6879 C4-C5-H9= 87.4792 H6-C5-H9= 71.7187 H7-C5-H9=110.7796 C4-C5-C10= 74.3465 H6-C5-C10= 81.1341 H7-C5-C10=115.6879 H9-C5-C10= 13.3026 C5-C10-C11= 74.3676 C5-C10-H12= 81.111 C11-C10-H12=121.8341 C10-C11-C13=124.8837 C10-C11-H14=119.5639 C13-C11-H14=115.509 C11-C13-H15=109.5832 C11-C13-H16=110.4557 H15-C13-H16=107.6975 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737658 1.132285 -0.251926 2 1 0 -1.198568 2.080258 0.013270 3 1 0 -0.745659 1.052403 -1.333073 4 6 0 -1.518058 -0.000030 0.366306 5 6 0 -1.797982 -1.137138 -0.233627 6 1 0 -1.499395 -1.330534 -1.246801 7 1 0 -2.331873 -1.923998 0.264528 8 1 0 -1.820970 0.152453 1.388587 9 1 0 2.331615 -1.923693 -0.264113 10 6 0 1.797805 -1.136769 0.233696 11 6 0 1.518217 0.000012 -0.366384 12 1 0 1.498712 -1.331147 1.247108 13 6 0 0.737561 1.132121 0.251716 14 1 0 1.822487 0.150202 -1.388427 15 1 0 1.198571 2.079099 -0.012697 16 1 0 0.745760 1.052080 1.332927 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0231952 2.6748093 1.9744352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8243012833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690375776 A.U. after 12 cycles Convg = 0.8239D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026272 0.000086550 0.000675696 2 1 0.000108944 -0.000011883 -0.001001920 3 1 0.000045997 0.000043767 -0.000060315 4 6 -0.000189864 0.000275071 -0.000053355 5 6 0.000270864 0.000660023 0.001013670 6 1 0.000179547 0.000163446 0.000080965 7 1 -0.000010314 0.000065308 0.000011033 8 1 0.000145099 0.000057209 -0.000111314 9 1 0.000053859 -0.000096683 -0.000169640 10 6 -0.000758174 -0.000896496 -0.000111920 11 6 0.000088843 -0.000025762 -0.000340644 12 1 0.000204022 -0.000359825 0.000000796 13 6 0.000059337 -0.000252319 -0.000036165 14 1 0.000006425 -0.000038837 0.000248194 15 1 -0.000150462 0.000264047 -0.000056622 16 1 -0.000027852 0.000066384 -0.000088457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013670 RMS 0.000329585 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.001002( 1) 3 H 1 0.000062( 2) 2 -0.000224( 16) 4 C 1 -0.000165( 3) 3 -0.000239( 17) 2 0.000023( 30) 0 5 C 4 -0.000703( 4) 1 -0.001144( 18) 3 -0.000201( 31) 0 6 H 5 0.000076( 5) 4 0.000100( 19) 1 -0.000413( 32) 0 7 H 5 0.000054( 6) 4 -0.000008( 20) 1 0.000069( 33) 0 8 H 4 -0.000163( 7) 1 0.000192( 21) 5 0.000063( 34) 0 9 H 5 0.000166( 8) 4 0.000802( 22) 1 -0.000447( 35) 0 10 C 5 0.001400( 9) 4 -0.001501( 23) 1 0.000361( 36) 0 11 C 10 -0.000219( 10) 5 -0.000348( 24) 4 0.000945( 37) 0 12 H 10 -0.000318( 11) 5 0.000439( 25) 4 -0.000308( 38) 0 13 C 11 -0.000145( 12) 10 -0.000857( 26) 5 -0.000305( 39) 0 14 H 11 -0.000038( 13) 10 0.000498( 27) 5 -0.000078( 40) 0 15 H 13 -0.000288( 14) 11 0.000229( 28) 10 -0.000033( 41) 0 16 H 13 0.000016( 15) 11 -0.000169( 29) 10 -0.000148( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001500740 RMS 0.000516460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 96 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36156 B2 0.00589 0.36959 B3 0.00990 0.00847 0.46165 B4 0.00464 -0.00571 0.09686 0.80148 B5 0.00004 -0.00075 0.00002 0.00292 0.39593 B6 0.00155 -0.00018 0.00497 0.01052 0.00376 B7 -0.00063 -0.00052 0.00421 0.00165 0.00029 B8 0.00488 -0.00265 0.00588 0.00646 -0.00404 B9 0.00657 0.01252 -0.05636 -0.05912 -0.00523 B10 -0.00312 -0.00167 -0.03391 -0.01057 -0.00002 B11 0.00257 0.00296 0.00941 0.01325 -0.00039 B12 -0.01105 0.00387 0.03846 -0.01589 0.00156 B13 0.00067 -0.00094 -0.00502 0.00141 -0.00063 B14 0.01187 0.00332 -0.01008 0.00285 -0.00220 B15 0.00071 -0.00051 0.00756 -0.00320 0.00108 A1 0.00370 0.02283 -0.04039 -0.03663 0.00064 A2 -0.00793 0.00806 0.00500 0.00947 0.00043 A3 0.02531 -0.02524 0.11644 0.26942 -0.01503 A4 -0.00678 -0.00042 -0.01460 0.01612 0.00674 A5 -0.00386 -0.00005 0.01012 0.01836 -0.01747 A6 -0.00470 0.00469 0.03977 -0.04049 -0.00434 A7 0.05933 0.00179 -0.01058 0.06070 -0.02669 A8 0.01183 0.00349 -0.07520 0.02181 0.02464 A9 0.03751 0.01827 -0.37609 -0.31872 -0.00157 A10 -0.00153 0.00346 0.02206 0.00382 -0.00153 A11 -0.00281 -0.01386 -0.14544 -0.01182 0.00069 A12 0.00125 -0.00128 -0.00425 -0.00612 -0.00097 A13 -0.00187 -0.00121 0.04224 0.02438 0.00329 A14 -0.00160 -0.00147 -0.01271 0.01400 0.00127 D1 -0.00024 -0.00044 0.02196 -0.04649 -0.00266 D2 -0.01285 0.01244 -0.00717 -0.07904 -0.00276 D3 0.00075 -0.00222 -0.00922 0.00445 0.00054 D4 -0.00051 -0.00118 0.00167 0.00946 0.00212 D5 -0.00207 -0.00166 -0.00758 0.00766 0.00240 D6 -0.02484 -0.00808 0.01383 -0.04757 -0.00624 D7 0.05601 0.04445 0.02486 -0.00168 -0.00052 D8 -0.00557 0.03395 0.09115 -0.19900 0.00915 D9 0.00058 0.00078 -0.00305 -0.00439 -0.00236 D10 0.00784 0.01841 -0.15023 -0.30162 0.00320 D11 -0.00588 -0.00136 0.00413 -0.00293 0.00052 D12 0.00300 0.00136 0.06888 0.05242 0.00190 D13 0.00011 0.00273 0.00595 -0.04473 0.00045 B6 B7 B8 B9 B10 B6 0.39400 B7 0.00170 0.38821 B8 0.00115 0.00003 0.17789 B9 -0.00044 0.00068 -0.12005 0.39044 B10 0.00412 0.00499 0.00133 -0.04463 0.80701 B11 0.00046 -0.00049 0.00479 -0.00650 0.00853 B12 0.00227 0.00246 -0.00009 -0.06993 0.09021 B13 0.00034 -0.00107 -0.00206 0.00184 0.00890 B14 -0.00294 0.00138 0.00046 0.00303 0.01441 B15 -0.00016 0.00039 0.00181 0.00780 -0.00254 A1 0.00010 0.00202 -0.00438 -0.01681 0.01614 A2 -0.00228 0.00531 0.00045 -0.00047 0.00948 A3 0.01343 -0.03122 0.00208 -0.02115 -0.00217 A4 -0.01744 0.00255 -0.00094 -0.00908 -0.00095 A5 0.00379 -0.00327 -0.00121 -0.00230 -0.00832 A6 0.00090 -0.00047 -0.00384 0.00588 -0.01210 A7 0.01050 0.02014 1.39939 -0.84132 -0.01402 A8 -0.01092 -0.02661 -1.39264 1.76861 -0.28564 A9 0.00625 0.01390 0.01534 0.93054 0.12915 A10 -0.00178 -0.00217 0.00603 0.02229 0.00581 A11 0.00074 0.00303 0.01434 -0.01414 0.34139 A12 -0.00169 0.00101 -0.00447 0.00849 0.04270 A13 0.00290 -0.00045 0.00087 -0.03013 -0.02785 A14 0.00075 0.00081 -0.00012 -0.01847 0.01941 D1 0.00128 0.00116 0.00532 -0.04334 0.04958 D2 0.00230 0.00183 0.00552 0.00004 0.01359 D3 -0.00066 -0.00130 0.00208 -0.01855 0.00169 D4 0.00127 0.00156 0.00185 0.00760 0.00265 D5 0.00014 0.00278 0.00240 -0.00194 0.00067 D6 0.00660 0.00138 -0.24610 0.13935 0.14298 D7 -0.00273 0.00296 0.23951 0.39530 -0.42938 D8 0.00364 0.01055 0.02708 0.11728 -0.19878 D9 -0.00232 0.00053 -0.01385 0.00721 0.04192 D10 0.00815 0.00987 0.02158 0.50920 -0.02971 D11 0.00110 -0.00114 0.00853 -0.01294 0.00698 D12 0.00163 0.00154 -0.00261 -0.02939 -0.04922 D13 0.00151 -0.00005 -0.00189 0.04814 -0.03972 B11 B12 B13 B14 B15 B11 0.40801 B12 -0.00247 0.42634 B13 -0.00179 0.00762 0.38680 B14 0.00331 0.01350 0.00268 0.37983 B15 0.00192 0.00459 -0.00027 0.00473 0.37110 A1 -0.00051 0.03176 -0.00210 0.00061 -0.00015 A2 0.00061 -0.01249 -0.00154 0.00400 0.00013 A3 0.00365 -0.11743 0.00371 -0.00455 -0.00854 A4 -0.00068 0.00969 -0.00071 0.00348 -0.00196 A5 0.00420 -0.00297 -0.00275 0.00243 0.00288 A6 0.00271 -0.00357 -0.00181 -0.00465 0.00284 A7 0.04332 -0.02890 0.02212 0.01629 0.00060 A8 -0.06673 -0.30643 -0.00845 -0.00494 0.02580 A9 -0.02808 -0.07021 -0.00203 0.06168 0.00988 A10 0.00141 -0.00689 -0.00462 -0.00308 0.00349 A11 -0.00633 0.06092 -0.02326 0.03031 -0.03183 A12 0.00954 -0.03409 0.00206 -0.00086 -0.00306 A13 0.00052 0.04508 0.00022 0.00084 -0.01029 A14 -0.00453 0.03987 0.00555 -0.00898 -0.00252 D1 -0.00222 0.06231 0.00081 -0.00125 0.00111 D2 -0.00160 0.07406 0.00224 -0.00094 0.00293 D3 -0.00436 0.00848 0.00416 0.00277 -0.00204 D4 -0.00560 0.00633 -0.00189 -0.00405 -0.00103 D5 -0.00185 0.00210 0.00069 -0.00340 -0.00154 D6 -0.07465 0.06125 -0.00481 -0.00891 0.01000 D7 0.07704 -0.19490 0.01005 0.01546 0.01730 D8 -0.03123 0.10385 0.00544 -0.00360 0.02791 D9 0.00277 0.00572 0.00331 0.00563 0.00261 D10 -0.02353 0.03843 0.00784 0.01209 0.03083 D11 -0.00316 0.00502 -0.00521 -0.00923 0.00116 D12 -0.00014 -0.01447 0.00386 0.00371 0.01517 D13 -0.00533 0.00592 -0.00229 -0.01649 -0.00371 A1 A2 A3 A4 A5 A1 0.26998 A2 0.07510 0.30528 A3 -0.13016 0.10380 1.33117 A4 0.00143 0.00531 -0.04053 0.26869 A5 -0.00134 -0.00201 0.00152 0.09358 0.26219 A6 0.00113 0.02610 0.14694 -0.01682 0.00666 A7 -0.01723 0.02061 0.07769 -0.02905 -0.00702 A8 -0.22572 0.01087 0.73182 0.00398 -0.00868 A9 -0.03924 -0.00989 -0.00914 -0.00401 -0.02534 A10 -0.00773 -0.00404 0.03380 -0.01193 0.00742 A11 0.00689 0.07295 0.41157 0.00451 -0.00709 A12 0.00840 0.00227 -0.00488 0.00349 0.00529 A13 -0.00887 -0.01259 -0.00181 -0.00228 -0.00216 A14 -0.00379 0.00497 0.08743 -0.00641 -0.00288 D1 -0.00266 -0.07125 -0.16050 -0.00595 0.00223 D2 0.08721 -0.05195 -0.34499 -0.00468 0.00316 D3 -0.00343 -0.00416 -0.01262 0.00700 -0.01375 D4 0.00020 0.00215 -0.01348 0.02336 -0.00261 D5 -0.00013 0.00179 0.00883 -0.00117 0.00218 D6 -0.00379 -0.01088 -0.06070 -0.03492 -0.01936 D7 -0.05549 -0.08932 -0.09835 -0.00854 0.02910 D8 0.07404 -0.14777 -0.88423 0.00287 0.02489 D9 0.00161 0.01105 -0.02531 -0.00150 -0.00302 D10 -0.00394 -0.08263 -0.54217 -0.00374 -0.00758 D11 -0.00148 0.00363 -0.00622 -0.00023 0.00246 D12 -0.00781 -0.00299 0.02814 0.00069 0.00567 D13 0.00156 -0.01096 -0.14438 -0.00125 -0.00428 A6 A7 A8 A9 A10 A6 0.29996 A7 -0.03416 15.19596 A8 0.06902 -15.04248 19.85661 A9 -0.01308 -0.32457 3.71763 5.07036 A10 0.00529 -0.05462 0.11850 0.11254 0.17354 A11 -0.01603 0.11648 -0.07637 0.89190 0.02177 A12 0.00168 -0.02790 0.02209 0.02919 -0.00090 A13 0.00535 0.01129 -0.07032 -0.27838 -0.00606 A14 -0.00219 0.01169 -0.04775 -0.01795 -0.00428 D1 -0.00827 -0.00967 -0.36486 -0.06586 -0.00316 D2 -0.00476 0.03232 -0.39120 0.02433 -0.00067 D3 -0.00270 -0.00993 0.05037 -0.02508 -0.01496 D4 -0.00843 -0.00187 -0.01227 -0.01119 -0.00947 D5 -0.01877 -0.00194 0.03701 0.02297 -0.00993 D6 -0.00550 -2.18774 2.22388 -0.13581 0.19908 D7 0.01082 2.28688 -0.03843 1.81651 -0.12843 D8 0.01997 0.31421 -0.21161 0.02370 -0.00175 D9 -0.00724 -0.09781 0.07785 -0.00868 0.04962 D10 0.00467 -0.16624 1.91822 2.45032 0.01182 D11 0.00424 -0.08216 0.07590 -0.02806 -0.04087 D12 -0.00053 -0.03099 -0.02074 -0.35382 -0.00017 D13 0.00547 0.03095 0.07386 0.03664 0.01005 A11 A12 A13 A14 D1 A11 1.39316 A12 0.16475 0.30121 A13 -0.10101 0.00312 0.29311 A14 0.09527 -0.01792 0.06562 0.28897 D1 0.02033 -0.00292 0.00180 -0.00551 0.24285 D2 -0.11355 -0.00191 -0.00304 -0.01146 0.12976 D3 -0.02460 -0.00412 -0.00177 0.00468 0.00426 D4 -0.00689 -0.00028 -0.00527 -0.00252 0.00140 D5 0.01071 -0.00059 0.00498 -0.00403 0.00466 D6 0.03511 0.00616 0.03667 -0.01689 -0.01544 D7 -0.55216 -0.00886 -0.03499 -0.07287 -0.10724 D8 -0.89282 -0.04096 0.08116 -0.17095 0.06939 D9 0.00157 0.01664 -0.00242 0.00100 0.00293 D10 -0.11706 -0.01902 -0.06935 -0.14214 0.00822 D11 0.00168 0.02223 0.00459 -0.00520 0.00285 D12 -0.16635 -0.00039 0.00799 -0.06779 -0.00639 D13 -0.16112 0.00480 0.06346 -0.00572 0.00104 D2 D3 D4 D5 D6 D2 0.27448 D3 0.00242 0.10997 D4 -0.00923 -0.00704 0.11890 D5 0.01282 -0.02910 -0.02538 0.11245 D6 -0.00287 -0.00899 0.00789 -0.01478 4.19307 D7 0.12460 -0.03658 -0.04850 -0.00755 -4.14234 D8 0.32524 -0.00142 -0.00053 -0.03572 0.57511 D9 0.00351 0.00384 0.00692 -0.00297 0.41743 D10 0.14200 -0.01562 -0.01774 0.01620 0.05240 D11 -0.00320 -0.00462 -0.00502 -0.00094 0.03300 D12 -0.00607 0.00111 0.00616 -0.00478 -0.01609 D13 0.02084 -0.00588 -0.00325 0.00672 0.01589 D7 D8 D9 D10 D11 D7 6.10538 D8 0.43707 1.78930 D9 -0.44177 -0.12424 0.24592 D10 1.25017 0.98451 0.00750 2.12026 D11 -0.02397 0.01591 0.01635 -0.02860 0.10283 D12 0.03015 0.07574 -0.00924 -0.10027 -0.00653 D13 0.13264 0.27890 -0.00544 0.26143 -0.00809 D12 D13 D12 0.22223 D13 -0.08633 0.23108 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 108.92143 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05400 -0.00089 0.00022 -0.00244 -0.00222 2.05179 B2 2.04870 0.00002 -0.00008 0.00015 0.00007 2.04876 B3 2.84927 0.00003 0.00001 0.00020 0.00020 2.84948 B4 2.48648 -0.00019 -0.00002 -0.00053 -0.00055 2.48592 B5 2.02922 0.00007 -0.00005 0.00022 0.00017 2.02938 B6 2.02857 0.00003 -0.00003 0.00007 0.00005 2.02862 B7 2.03535 -0.00014 0.00006 -0.00044 -0.00038 2.03497 B8 7.94431 0.00007 0.00011 -0.00093 -0.00082 7.94348 B9 6.85220 0.00011 0.00013 0.00032 0.00045 6.85265 B10 2.48593 0.00003 0.00001 0.00020 0.00021 2.48614 B11 2.03024 -0.00049 -0.00023 -0.00101 -0.00124 2.02900 B12 2.84913 -0.00001 0.00001 0.00022 0.00023 2.84936 B13 2.03504 -0.00003 0.00003 -0.00008 -0.00006 2.03499 B14 2.05208 -0.00039 -0.00015 -0.00069 -0.00084 2.05124 B15 2.04884 -0.00002 -0.00005 -0.00007 -0.00012 2.04873 A1 1.88016 -0.00008 0.00000 -0.00020 -0.00020 1.87996 A2 1.92810 -0.00007 0.00003 -0.00028 -0.00026 1.92784 A3 2.17994 -0.00009 0.00000 -0.00103 -0.00103 2.17891 A4 2.12550 -0.00009 -0.00007 -0.00050 -0.00058 2.12492 A5 2.12667 -0.00004 -0.00005 -0.00021 -0.00027 2.12640 A6 2.01354 0.00005 -0.00004 0.00066 0.00061 2.01416 A7 1.52680 0.00007 -0.00003 -0.00002 -0.00005 1.52675 A8 1.29759 -0.00009 -0.00002 -0.00032 -0.00034 1.29725 A9 1.29796 0.00000 -0.00002 -0.00034 -0.00036 1.29760 A10 1.41565 0.00016 0.00004 0.00179 0.00183 1.41749 A11 2.17963 -0.00011 -0.00002 -0.00123 -0.00124 2.17839 A12 2.08678 0.00025 -0.00003 0.00192 0.00190 2.08868 A13 1.91259 0.00007 -0.00005 0.00066 0.00062 1.91321 A14 1.92782 -0.00005 0.00002 -0.00026 -0.00024 1.92758 D1 2.08890 0.00008 0.00004 0.00090 0.00094 2.08985 D2 0.35639 -0.00009 -0.00002 -0.00173 -0.00175 0.35464 D3 -0.02774 -0.00014 -0.00003 -0.00148 -0.00151 -0.02926 D4 3.10739 -0.00004 0.00002 -0.00058 -0.00056 3.10684 D5 3.09949 -0.00002 -0.00008 -0.00070 -0.00078 3.09871 D6 1.13519 0.00009 0.00001 0.00098 0.00099 1.13618 D7 1.17274 0.00002 0.00000 0.00050 0.00050 1.17324 D8 -0.91385 -0.00010 -0.00002 -0.00181 -0.00183 -0.91567 D9 1.29813 -0.00011 0.00004 -0.00269 -0.00265 1.29548 D10 1.17243 0.00008 0.00002 0.00119 0.00121 1.17364 D11 -1.92540 -0.00001 0.00004 0.00033 0.00037 -1.92503 D12 -3.85827 -0.00002 -0.00002 -0.00094 -0.00096 -3.85923 D13 0.35681 -0.00013 -0.00005 -0.00211 -0.00216 0.35465 Item Value Threshold Pt 96 Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.002651 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in energy=-3.346493D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085759( 1) 3 3 H 1 1.084160( 2) 2 107.714( 16) 4 4 C 1 1.507878( 3) 3 110.457( 17) 2 119.739( 30) 0 5 5 C 4 1.315493( 4) 1 124.842( 18) 3 20.320( 31) 0 6 6 H 5 1.073903( 5) 4 121.749( 19) 1 -1.676( 32) 0 7 7 H 5 1.073498( 6) 4 121.834( 20) 1 178.009( 33) 0 8 8 H 4 1.076861( 7) 1 115.403( 21) 5 177.543( 34) 0 9 9 H 5 4.203510( 8) 4 87.476( 22) 1 65.098( 35) 0 10 10 C 5 3.626266( 9) 4 74.327( 23) 1 67.221( 36) 0 11 11 C 10 1.315611( 10) 5 74.347( 24) 4 -52.464( 37) 0 12 12 H 10 1.073700( 11) 5 81.216( 25) 4 74.226( 38) 0 13 13 C 11 1.507814( 12) 10 124.812( 26) 5 67.244( 39) 0 14 14 H 11 1.076868( 13) 10 119.673( 27) 5 -110.296( 40) 0 15 15 H 13 1.085471( 14) 11 109.619( 28) 10 -221.118( 41) 0 16 16 H 13 1.084139( 15) 11 110.442( 29) 10 20.320( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085759 3 1 0 1.032759 0.000000 -0.329866 4 6 0 -0.715260 1.226704 -0.507243 5 6 0 -0.320577 1.959408 -1.526013 6 1 0 0.581588 1.738501 -2.065055 7 1 0 -0.884949 2.806783 -1.866362 8 1 0 -1.633057 1.469549 0.000997 9 1 0 -1.039265 -1.384140 -3.970122 10 6 0 -1.287152 -1.238778 -2.935675 11 6 0 -0.436794 -1.518277 -1.971516 12 1 0 -2.265791 -0.847034 -2.731633 13 6 0 -0.698777 -1.300365 -0.502713 14 1 0 0.541040 -1.897150 -2.216345 15 1 0 -0.318851 -2.144336 0.064401 16 1 0 -1.764070 -1.228649 -0.314658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085759 0.000000 3 H 1.084160 1.752308 0.000000 4 C 1.507878 2.134023 2.142857 0.000000 5 C 2.504149 3.280763 2.664876 1.315493 0.000000 6 H 2.761355 3.645307 2.497363 2.090582 1.073903 7 H 3.484892 4.168475 3.730477 2.091088 1.073498 8 H 2.196918 2.450134 3.061963 1.076861 2.072275 9 H 4.331026 5.343954 4.411416 4.348910 4.203510 10 C 3.436498 4.400371 3.702269 3.507555 3.626266 11 C 2.526426 3.441349 2.675774 3.123550 3.508030 12 H 3.648711 4.519265 4.167299 3.413568 3.621256 13 C 1.559474 2.168521 2.172336 2.527127 3.437484 14 H 2.967168 3.846530 2.720252 3.775948 4.011481 15 H 2.168868 2.396459 2.565243 3.442067 4.401151 16 H 2.172678 2.565676 3.054842 2.676910 3.703344 6 7 8 9 10 6 H 0.000000 7 H 1.825222 0.000000 8 H 3.040650 2.415551 0.000000 9 H 4.000917 4.691850 4.926044 0.000000 10 C 3.621375 4.203779 4.009828 1.073619 0.000000 11 C 3.413570 4.349488 3.774778 2.091743 1.315611 12 H 3.903446 4.000725 3.637880 1.823925 1.073700 13 C 3.648967 4.331612 2.966315 3.485093 2.503854 14 H 3.639024 4.927770 4.580170 2.415839 2.071997 15 H 4.519048 5.344333 3.845948 4.168245 3.279954 16 H 4.167731 4.411955 2.719756 3.729870 2.664072 11 12 13 14 15 11 C 0.000000 12 H 2.091309 0.000000 13 C 1.507814 2.762087 0.000000 14 H 1.076868 3.040816 2.197688 0.000000 15 H 2.133264 3.645733 1.085471 2.449962 0.000000 16 H 2.142597 2.497823 1.084139 3.062162 1.752378 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7136 H2-C1-C4=109.6574 H3-C1-C4=110.4573 C1-C4-C5=124.8423 C4-C5-H6=121.7491 C4-C5-H7=121.8338 H6-C5-H7=116.4164 C1-C4-H8=115.4026 C5-C4-H8=119.7101 C4-C5-H9= 87.4762 H6-C5-H9= 71.8296 H7-C5-H9=110.7101 C4-C5-C10= 74.327 H6-C5-C10= 81.221 H7-C5-C10=115.645 H9-C5-C10= 13.3145 C5-C10-C11= 74.3472 C5-C10-H12= 81.2161 C11-C10-H12=121.8283 C10-C11-C13=124.8124 C10-C11-H14=119.6727 C13-C11-H14=115.4732 C11-C13-H15=109.6187 C11-C13-H16=110.4422 H15-C13-H16=107.7421 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737463 1.132070 0.251672 2 1 0 1.197163 2.079708 -0.012018 3 1 0 0.745198 1.051204 1.332784 4 6 0 1.518070 0.000045 -0.367090 5 6 0 1.798565 -1.136080 0.233797 6 1 0 1.501468 -1.327383 1.247900 7 1 0 2.332007 -1.923381 -0.264193 8 1 0 1.819522 0.151566 -1.389733 9 1 0 -2.330074 -1.925357 0.263494 10 6 0 -1.797431 -1.136889 -0.233767 11 6 0 -1.517901 -0.000526 0.367376 12 1 0 -1.500248 -1.329329 -1.247414 13 6 0 -0.738463 1.131930 -0.251917 14 1 0 -1.820954 0.150426 1.389636 15 1 0 -1.199174 2.078658 0.012092 16 1 0 -0.746723 1.050587 -1.332968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0247061 2.6744094 1.9748464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8345039046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690381140 A.U. after 12 cycles Convg = 0.9047D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107891 -0.000152626 -0.000029723 2 1 0.000048053 0.000060714 -0.000192903 3 1 0.000028413 0.000054218 -0.000068303 4 6 -0.000102249 -0.000158052 0.000129898 5 6 0.000389221 0.000937592 0.000804507 6 1 0.000070034 0.000226095 0.000020861 7 1 0.000064402 0.000065088 -0.000045659 8 1 0.000038125 0.000066598 -0.000022811 9 1 0.000058068 -0.000099471 0.000054430 10 6 -0.000089986 -0.001215896 -0.000434895 11 6 -0.000208790 -0.000094734 -0.000195998 12 1 -0.000208280 -0.000122395 0.000116126 13 6 0.000157993 0.000327318 -0.000263333 14 1 -0.000022092 0.000040728 0.000066551 15 1 -0.000066012 0.000040658 0.000086299 16 1 -0.000049009 0.000024164 -0.000025048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215896 RMS 0.000287615 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000193( 1) 3 H 1 0.000048( 2) 2 -0.000099( 16) 4 C 1 -0.000082( 3) 3 -0.000170( 17) 2 -0.000119( 30) 0 5 C 4 -0.000042( 4) 1 -0.000528( 18) 3 -0.000182( 31) 0 6 H 5 0.000002( 5) 4 0.000310( 19) 1 -0.000314( 32) 0 7 H 5 0.000032( 6) 4 0.000177( 20) 1 0.000074( 33) 0 8 H 4 -0.000028( 7) 1 0.000126( 21) 5 0.000078( 34) 0 9 H 5 0.000038( 8) 4 -0.000624( 22) 1 -0.000738( 35) 0 10 C 5 0.001264( 9) 4 -0.000520( 23) 1 0.000378( 36) 0 11 C 10 -0.000436( 10) 5 -0.001508( 24) 4 0.000513( 37) 0 12 H 10 0.000167( 11) 5 0.000295( 25) 4 -0.000302( 38) 0 13 C 11 -0.000148( 12) 10 -0.000665( 26) 5 -0.001085( 39) 0 14 H 11 -0.000050( 13) 10 0.000118( 27) 5 0.000049( 40) 0 15 H 13 -0.000010( 14) 11 0.000228( 28) 10 -0.000062( 41) 0 16 H 13 0.000045( 15) 11 -0.000062( 29) 10 -0.000049( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001507847 RMS 0.000443844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 96 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37111 B2 0.00422 0.36962 B3 0.01694 0.00828 0.46263 B4 0.02217 -0.00711 0.10303 0.82283 B5 -0.00345 -0.00059 -0.00074 -0.00057 0.39642 B6 -0.00007 -0.00014 0.00473 0.00908 0.00394 B7 0.00183 -0.00080 0.00543 0.00519 -0.00035 B8 -0.00722 -0.00235 0.00432 -0.00395 -0.00279 B9 -0.00128 0.01281 -0.05780 -0.06656 -0.00423 B10 -0.01575 -0.00120 -0.03623 -0.02254 0.00158 B11 0.01208 0.00195 0.01379 0.02649 -0.00273 B12 -0.01860 0.00390 0.03812 -0.02137 0.00207 B13 -0.00274 -0.00091 -0.00526 -0.00121 -0.00037 B14 0.00346 0.00278 -0.00816 0.00045 -0.00264 B15 0.00225 -0.00057 0.00786 -0.00170 0.00087 A1 0.00001 0.02258 -0.03952 -0.03764 0.00043 A2 -0.01603 0.00794 0.00523 0.00455 0.00071 A3 0.04482 -0.02655 0.12231 0.29159 -0.01849 A4 -0.00675 -0.00084 -0.01288 0.01890 0.00600 A5 0.00699 -0.00045 0.01210 0.02863 -0.01884 A6 -0.00145 0.00481 0.03937 -0.03901 -0.00433 A7 -0.06005 0.00502 -0.02732 -0.04415 -0.01381 A8 0.02649 0.00146 -0.06654 0.04529 0.02020 A9 -0.09054 0.02099 -0.39100 -0.42630 0.01093 A10 0.00513 0.00373 0.02117 0.00674 -0.00146 A11 0.00193 -0.01427 -0.14367 -0.00587 -0.00030 A12 -0.00538 -0.00049 -0.00764 -0.01589 0.00081 A13 0.00649 -0.00123 0.04258 0.03039 0.00275 A14 0.00460 -0.00171 -0.01157 0.01988 0.00048 D1 -0.00332 -0.00015 0.02066 -0.05058 -0.00196 D2 -0.02026 0.01242 -0.00732 -0.08412 -0.00234 D3 -0.00980 -0.00239 -0.00885 -0.00186 0.00088 D4 -0.00866 -0.00116 0.00136 0.00365 0.00264 D5 -0.00659 -0.00168 -0.00765 0.00459 0.00265 D6 -0.02279 -0.00749 0.01153 -0.04992 -0.00534 D7 0.02165 0.04451 0.02354 -0.02624 0.00167 D8 -0.04172 0.03493 0.08608 -0.23075 0.01305 D9 -0.00724 0.00079 -0.00333 -0.00995 -0.00186 D10 -0.06753 0.02021 -0.15981 -0.36624 0.01091 D11 0.00854 -0.00165 0.00578 0.00913 -0.00088 D12 0.00143 0.00142 0.06858 0.05092 0.00210 D13 0.00143 0.00252 0.00681 -0.04248 0.00001 B6 B7 B8 B9 B10 B6 0.39406 B7 0.00142 0.38875 B8 0.00155 -0.00204 0.18039 B9 -0.00008 -0.00073 -0.11769 0.39241 B10 0.00468 0.00274 0.00512 -0.04147 0.81210 B11 -0.00056 0.00159 -0.00267 -0.01161 0.00032 B12 0.00238 0.00126 0.00035 -0.06911 0.09153 B13 0.00040 -0.00163 -0.00170 0.00230 0.00964 B14 -0.00334 0.00037 -0.00307 0.00156 0.01204 B15 -0.00023 0.00067 0.00131 0.00739 -0.00319 A1 -0.00008 0.00158 -0.00597 -0.01748 0.01506 A2 -0.00230 0.00410 -0.00011 -0.00020 0.00990 A3 0.01204 -0.02742 -0.00778 -0.02841 -0.01384 A4 -0.01783 0.00279 -0.00394 -0.01085 -0.00381 A5 0.00331 -0.00133 -0.00444 -0.00501 -0.01268 A6 0.00098 -0.00003 -0.00308 0.00609 -0.01175 A7 0.01469 -0.00043 1.42625 -0.81671 0.02556 A8 -0.01292 -0.02315 -1.40746 1.75876 -0.30146 A9 0.01006 -0.00774 0.03885 0.95380 0.16656 A10 -0.00160 -0.00129 0.00772 0.02280 0.00663 A11 0.00032 0.00400 0.01133 -0.01626 0.33797 A12 -0.00090 -0.00049 0.00133 0.01241 0.04899 A13 0.00279 0.00087 0.00044 -0.03099 -0.02924 A14 0.00047 0.00191 -0.00199 -0.02004 0.01689 D1 0.00158 0.00050 0.00752 -0.04181 0.05203 D2 0.00236 0.00068 0.00564 0.00065 0.01457 D3 -0.00071 -0.00285 0.00124 -0.01828 0.00213 D4 0.00137 0.00027 0.00222 0.00842 0.00396 D5 0.00017 0.00208 0.00244 -0.00158 0.00124 D6 0.00711 0.00137 -0.24204 0.14160 0.14660 D7 -0.00231 -0.00246 0.24112 0.39877 -0.42381 D8 0.00491 0.00432 0.03522 0.12473 -0.18679 D9 -0.00223 -0.00070 -0.01351 0.00798 0.04316 D10 0.01058 -0.00298 0.03682 0.52372 -0.00635 D11 0.00067 0.00130 0.00594 -0.01553 0.00282 D12 0.00171 0.00126 -0.00212 -0.02899 -0.04856 D13 0.00131 0.00028 -0.00337 0.04716 -0.04129 B11 B12 B13 B14 B15 B11 0.41585 B12 -0.00673 0.42583 B13 -0.00377 0.00750 0.38679 B14 0.00001 0.01007 0.00130 0.37157 B15 0.00294 0.00440 -0.00037 0.00498 0.37118 A1 -0.00194 0.03022 -0.00272 -0.00307 -0.00004 A2 -0.00358 -0.01378 -0.00200 -0.00083 0.00004 A3 0.01777 -0.12231 0.00133 -0.00532 -0.00707 A4 0.00041 0.00756 -0.00164 0.00017 -0.00162 A5 0.01125 -0.00408 -0.00338 0.00449 0.00344 A6 0.00420 -0.00267 -0.00146 -0.00211 0.00281 A7 -0.03105 -0.02290 0.02633 -0.01606 -0.00460 A8 -0.05346 -0.31536 -0.01253 -0.01369 0.02774 A9 -0.10595 -0.06755 0.00084 0.02112 0.00490 A10 0.00442 -0.00496 -0.00387 0.00225 0.00342 A11 -0.00268 0.05930 -0.02403 0.02944 -0.03141 A12 0.00387 -0.03070 0.00363 0.00210 -0.00383 A13 0.00521 0.04569 0.00038 0.00471 -0.01009 A14 -0.00050 0.03922 0.00518 -0.00783 -0.00219 D1 -0.00468 0.06354 0.00139 -0.00043 0.00081 D2 -0.00566 0.07333 0.00202 -0.00466 0.00278 D3 -0.00978 0.00673 0.00354 -0.00365 -0.00214 D4 -0.01015 0.00570 -0.00206 -0.00787 -0.00122 D5 -0.00431 0.00163 0.00054 -0.00571 -0.00163 D6 -0.07499 0.06437 -0.00348 -0.00336 0.00958 D7 0.05783 -0.19752 0.00937 -0.00060 0.01650 D8 -0.05376 0.10567 0.00671 -0.01339 0.02634 D9 -0.00159 0.00510 0.00314 0.00194 0.00243 D10 -0.06987 0.04099 0.00996 -0.01023 0.02774 D11 0.00559 0.00476 -0.00552 -0.00460 0.00172 D12 -0.00117 -0.01429 0.00396 0.00344 0.01509 D13 -0.00408 0.00501 -0.00271 -0.01745 -0.00352 A1 A2 A3 A4 A5 A1 0.26834 A2 0.07295 0.30303 A3 -0.13045 0.09977 1.35383 A4 -0.00003 0.00278 -0.03704 0.26800 A5 -0.00040 -0.00235 0.01153 0.09604 0.26591 A6 0.00226 0.02746 0.14793 -0.01568 0.00635 A7 -0.03187 0.01699 -0.02226 -0.05817 -0.04078 A8 -0.22955 0.00159 0.75744 0.00489 0.00491 A9 -0.05752 -0.01825 -0.11022 -0.03648 -0.05720 A10 -0.00535 -0.00115 0.03569 -0.00957 0.00669 A11 0.00652 0.07146 0.41779 0.00522 -0.00415 A12 0.00969 0.00570 -0.01541 0.00286 -0.00012 A13 -0.00714 -0.01112 0.00352 0.00010 -0.00098 A14 -0.00326 0.00476 0.09318 -0.00501 -0.00073 D1 -0.00230 -0.07007 -0.16482 -0.00635 0.00013 D2 0.08555 -0.05348 -0.34939 -0.00685 0.00233 D3 -0.00629 -0.00719 -0.01773 0.00368 -0.01410 D4 -0.00151 0.00066 -0.01860 0.02103 -0.00371 D5 -0.00116 0.00083 0.00618 -0.00250 0.00171 D6 -0.00133 -0.00700 -0.06421 -0.03337 -0.02248 D7 -0.06269 -0.09552 -0.12005 -0.01834 0.02440 D8 0.06962 -0.14886 -0.91451 -0.00595 0.01467 D9 -0.00004 0.00961 -0.03022 -0.00374 -0.00407 D10 -0.01402 -0.08636 -0.60329 -0.02252 -0.02748 D11 0.00061 0.00462 0.00509 0.00343 0.00600 D12 -0.00793 -0.00292 0.02666 0.00034 0.00511 D13 0.00114 -0.01192 -0.14190 -0.00120 -0.00293 A6 A7 A8 A9 A10 A6 0.29921 A7 -0.02747 15.48264 A8 0.07259 -15.18943 19.87805 A9 -0.00388 -0.06849 3.56157 5.28771 A10 0.00371 -0.03970 0.12577 0.13273 0.17019 A11 -0.01556 0.08626 -0.06997 0.86072 0.02271 A12 0.00041 0.02974 0.01266 0.08994 -0.00346 A13 0.00433 0.00527 -0.06046 -0.28064 -0.00825 A14 -0.00235 -0.00786 -0.03998 -0.03645 -0.00468 D1 -0.00867 0.01232 -0.36909 -0.04298 -0.00396 D2 -0.00376 0.03509 -0.39986 0.02347 0.00148 D3 -0.00088 -0.01580 0.03833 -0.03724 -0.01110 D4 -0.00741 0.00350 -0.02187 -0.00954 -0.00729 D5 -0.01814 -0.00059 0.03173 0.02207 -0.00859 D6 -0.00734 -2.14883 2.22508 -0.09132 0.19526 D7 0.01508 2.31013 -0.07893 1.82413 -0.11931 D8 0.02199 0.40108 -0.25611 0.10130 0.00277 D9 -0.00626 -0.09279 0.06864 -0.00726 0.05172 D10 0.00955 -0.00186 1.82594 2.59347 0.02259 D11 0.00318 -0.11043 0.09346 -0.05190 -0.04319 D12 -0.00050 -0.02587 -0.02271 -0.34894 -0.00008 D13 0.00585 0.01624 0.07584 0.02094 0.01082 A11 A12 A13 A14 D1 A11 1.39481 A12 0.16206 0.30529 A13 -0.09923 -0.00062 0.29238 A14 0.09695 -0.02101 0.06632 0.29021 D1 0.01920 -0.00113 0.00046 -0.00672 0.24362 D2 -0.11507 0.00135 -0.00219 -0.01196 0.13091 D3 -0.02652 0.00032 0.00025 0.00445 0.00578 D4 -0.00861 0.00336 -0.00452 -0.00317 0.00270 D5 0.00979 0.00139 0.00553 -0.00431 0.00536 D6 0.03458 0.00609 0.03319 -0.01866 -0.01521 D7 -0.55943 0.00649 -0.03188 -0.07565 -0.10173 D8 -0.90197 -0.02350 0.07934 -0.17687 0.07605 D9 -0.00008 0.02013 -0.00169 0.00038 0.00418 D10 -0.13574 0.01703 -0.07179 -0.15369 0.02187 D11 0.00518 0.01540 0.00480 -0.00314 0.00029 D12 -0.16678 0.00040 0.00780 -0.06811 -0.00608 D13 -0.16051 0.00391 0.06447 -0.00495 0.00063 D2 D3 D4 D5 D6 D2 0.27353 D3 0.00034 0.10589 D4 -0.01010 -0.00906 0.11813 D5 0.01222 -0.03041 -0.02593 0.11207 D6 0.00035 -0.00388 0.01130 -0.01280 4.19005 D7 0.12098 -0.04504 -0.05169 -0.00987 -4.12797 D8 0.32608 -0.00319 0.00110 -0.03531 0.58689 D9 0.00267 0.00188 0.00617 -0.00351 0.42072 D10 0.14251 -0.02122 -0.01568 0.01629 0.07785 D11 -0.00306 -0.00319 -0.00516 -0.00082 0.02796 D12 -0.00594 0.00119 0.00634 -0.00470 -0.01565 D13 0.01995 -0.00714 -0.00423 0.00618 0.01608 D7 D8 D9 D10 D11 D7 6.09210 D8 0.44413 1.81562 D9 -0.44489 -0.12272 0.24519 D10 1.25925 1.03433 0.00938 2.21333 D11 -0.02464 0.00735 0.01623 -0.04435 0.10544 D12 0.03091 0.07729 -0.00907 -0.09723 -0.00708 D13 0.12849 0.27444 -0.00638 0.25216 -0.00632 D12 D13 D12 0.22231 D13 -0.08653 0.23126 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 150.35096 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 60 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05179 0.00000 -0.00012 0.00007 -0.00006 2.05173 B2 2.04876 -0.00001 -0.00001 -0.00004 -0.00005 2.04871 B3 2.84948 0.00001 0.00002 0.00003 0.00004 2.84952 B4 2.48592 0.00000 -0.00005 0.00003 -0.00002 2.48591 B5 2.02938 -0.00002 0.00000 -0.00006 -0.00006 2.02932 B6 2.02862 -0.00001 0.00000 -0.00004 -0.00004 2.02858 B7 2.03497 0.00001 -0.00002 0.00004 0.00003 2.03500 B8 7.94348 -0.00009 -0.00013 -0.00049 -0.00062 7.94286 B9 6.85265 0.00003 -0.00002 -0.00002 -0.00004 6.85261 B10 2.48614 -0.00001 0.00002 -0.00008 -0.00006 2.48609 B11 2.02900 0.00000 -0.00016 -0.00003 -0.00019 2.02881 B12 2.84936 -0.00002 0.00002 -0.00013 -0.00011 2.84924 B13 2.03499 -0.00002 0.00000 -0.00002 -0.00002 2.03496 B14 2.05124 -0.00011 -0.00010 -0.00026 -0.00036 2.05088 B15 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04874 A1 1.87996 -0.00002 -0.00002 -0.00006 -0.00008 1.87988 A2 1.92784 -0.00004 -0.00002 -0.00022 -0.00023 1.92761 A3 2.17891 0.00001 -0.00008 0.00001 -0.00007 2.17884 A4 2.12492 -0.00002 -0.00007 -0.00009 -0.00016 2.12477 A5 2.12640 0.00003 -0.00003 0.00013 0.00010 2.12650 A6 2.01416 0.00001 0.00004 0.00002 0.00006 2.01422 A7 1.52675 -0.00012 0.00001 -0.00013 -0.00013 1.52662 A8 1.29725 -0.00001 -0.00002 -0.00012 -0.00014 1.29711 A9 1.29760 -0.00005 -0.00002 -0.00009 -0.00011 1.29750 A10 1.41749 0.00003 0.00014 0.00037 0.00052 1.41801 A11 2.17839 0.00002 -0.00010 0.00009 -0.00001 2.17837 A12 2.08868 -0.00001 0.00014 -0.00016 -0.00002 2.08866 A13 1.91321 0.00003 0.00004 0.00009 0.00013 1.91334 A14 1.92758 0.00002 -0.00001 0.00005 0.00004 1.92761 D1 2.08985 -0.00002 0.00009 -0.00008 0.00000 2.08985 D2 0.35464 -0.00002 -0.00012 -0.00012 -0.00025 0.35440 D3 -0.02926 -0.00004 -0.00013 -0.00030 -0.00043 -0.02968 D4 3.10684 -0.00005 -0.00004 -0.00045 -0.00049 3.10635 D5 3.09871 -0.00001 -0.00009 -0.00023 -0.00032 3.09839 D6 1.13618 0.00001 0.00007 0.00012 0.00019 1.13637 D7 1.17324 -0.00001 0.00003 0.00011 0.00015 1.17338 D8 -0.91567 -0.00001 -0.00014 -0.00011 -0.00025 -0.91593 D9 1.29548 -0.00003 -0.00019 -0.00025 -0.00045 1.29504 D10 1.17364 -0.00004 0.00009 0.00002 0.00012 1.17375 D11 -1.92503 0.00006 0.00004 0.00081 0.00085 -1.92418 D12 -3.85923 -0.00002 -0.00006 -0.00011 -0.00017 -3.85940 D13 0.35465 0.00001 -0.00016 0.00010 -0.00007 0.35458 Item Value Threshold Pt 96 Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in energy=-1.805002D-07 Optimization completed. -- Optimized point # 96 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0857 -DE/DX = -0.0002 ! ! B2 1.0841 -DE/DX = 0.0 ! ! B3 1.5079 -DE/DX = -0.0001 ! ! B4 1.3155 -DE/DX = 0.0 ! ! B5 1.0739 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0769 -DE/DX = 0.0 ! ! B8 4.2032 -DE/DX = 0.0 ! ! B9 3.6262 -DE/DX = 0.0013 ! ! B10 1.3156 -DE/DX = -0.0004 ! ! B11 1.0736 -DE/DX = 0.0002 ! ! B12 1.5078 -DE/DX = -0.0001 ! ! B13 1.0769 -DE/DX = 0.0 ! ! B14 1.0853 -DE/DX = 0.0 ! ! B15 1.0841 -DE/DX = 0.0 ! ! A1 107.7093 -DE/DX = -0.0001 ! ! A2 110.4438 -DE/DX = -0.0002 ! ! A3 124.8381 -DE/DX = -0.0005 ! ! A4 121.7401 -DE/DX = 0.0003 ! ! A5 121.8393 -DE/DX = 0.0002 ! ! A6 115.4061 -DE/DX = 0.0001 ! ! A7 87.469 -DE/DX = -0.0006 ! ! A8 74.319 -DE/DX = -0.0005 ! ! A9 74.3411 -DE/DX = -0.0015 ! ! A10 81.2458 -DE/DX = 0.0003 ! ! A11 124.8116 -DE/DX = -0.0007 ! ! A12 119.6715 -DE/DX = 0.0001 ! ! A13 109.6263 -DE/DX = 0.0002 ! ! A14 110.4442 -DE/DX = -0.0001 ! ! D1 119.7397 -DE/DX = -0.0001 ! ! D2 20.3054 -DE/DX = -0.0002 ! ! D3 -1.7008 -DE/DX = -0.0003 ! ! D4 177.9805 -DE/DX = 0.0001 ! ! D5 177.5248 -DE/DX = 0.0001 ! ! D6 65.1094 -DE/DX = -0.0007 ! ! D7 67.2298 -DE/DX = 0.0004 ! ! D8 -52.4788 -DE/DX = 0.0005 ! ! D9 74.2 -DE/DX = -0.0003 ! ! D10 67.2512 -DE/DX = -0.0011 ! ! D11 -110.2475 -DE/DX = 0.0 ! ! D12 -221.1272 -DE/DX = -0.0001 ! ! D13 20.316 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.06519 NET REACTION COORDINATE UP TO THIS POINT = 9.49582 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.072170( 1) 3 3 H 1 1.088065( 2) 2 107.683( 16) 4 4 C 1 1.507563( 3) 3 110.132( 17) 2 119.354( 30) 0 5 5 C 4 1.316882( 4) 1 124.903( 18) 3 19.858( 31) 0 6 6 H 5 1.075576( 5) 4 122.167( 19) 1 -1.646( 32) 0 7 7 H 5 1.074057( 6) 4 122.307( 20) 1 177.670( 33) 0 8 8 H 4 1.074211( 7) 1 115.728( 21) 5 178.091( 34) 0 9 9 H 5 4.213161( 8) 4 87.041( 22) 1 65.253( 35) 0 10 10 C 5 3.641196( 9) 4 73.990( 23) 1 67.423( 36) 0 11 11 C 10 1.314716( 10) 5 74.033( 24) 4 -52.503( 37) 0 12 12 H 10 1.088032( 11) 5 81.422( 25) 4 73.582( 38) 0 13 13 C 11 1.507286( 12) 10 125.005( 26) 5 67.268( 39) 0 14 14 H 11 1.073994( 13) 10 119.818( 27) 5 -110.188( 40) 0 15 15 H 13 1.086411( 14) 11 110.041( 28) 10 -221.618( 41) 0 16 16 H 13 1.088452( 15) 11 110.314( 29) 10 20.148( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072170 3 1 0 1.036654 0.000000 -0.330507 4 6 0 -0.705127 1.233718 -0.503470 5 6 0 -0.298095 1.975231 -1.512757 6 1 0 0.608203 1.761790 -2.051207 7 1 0 -0.853325 2.826431 -1.860287 8 1 0 -1.620623 1.485346 -0.000995 9 1 0 -1.027112 -1.363986 -3.976269 10 6 0 -1.282891 -1.222551 -2.948959 11 6 0 -0.438829 -1.505234 -1.981423 12 1 0 -2.274291 -0.828095 -2.736011 13 6 0 -0.703078 -1.290191 -0.513145 14 1 0 0.537702 -1.884291 -2.218415 15 1 0 -0.336844 -2.137938 0.059120 16 1 0 -1.773069 -1.212808 -0.329134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072170 0.000000 3 H 1.088065 1.744177 0.000000 4 C 1.507563 2.121769 2.141443 0.000000 5 C 2.505760 3.266841 2.660979 1.316882 0.000000 6 H 2.771509 3.637210 2.499657 2.097424 1.075576 7 H 3.489634 4.161272 3.728399 2.097534 1.074057 8 H 2.198334 2.446294 3.062017 1.074211 2.067484 9 H 4.327370 5.329367 4.405810 4.348801 4.213161 10 C 3.440465 4.394306 3.705565 3.513899 3.641196 11 C 2.526725 3.432598 2.677369 3.123639 3.514696 12 H 3.652930 4.512248 4.175470 3.420174 3.641475 13 C 1.556351 2.161513 2.173619 2.523928 3.438927 14 H 2.959905 3.829833 2.713614 3.769302 4.011536 15 H 2.165118 2.389668 2.570814 3.438052 4.403460 16 H 2.173248 2.564826 3.060302 2.675142 3.706765 6 7 8 9 10 6 H 0.000000 7 H 1.818235 0.000000 8 H 3.040963 2.417482 0.000000 9 H 4.018779 4.697571 4.926839 0.000000 10 C 3.645337 4.214735 4.017121 1.068078 0.000000 11 C 3.431412 4.353137 3.776545 2.084571 1.314716 12 H 3.935128 4.017661 3.641374 1.838715 1.088032 13 C 3.660557 4.334045 2.967792 3.479032 2.504785 14 H 3.650593 4.924847 4.574906 2.410272 2.070303 15 H 4.533704 5.347507 3.844461 4.166513 3.283517 16 H 4.181414 4.416538 2.722306 3.725707 2.665305 11 12 13 14 15 11 C 0.000000 12 H 2.096864 0.000000 13 C 1.507286 2.761046 0.000000 14 H 1.073994 3.048074 2.190989 0.000000 15 H 2.138816 3.644468 1.086411 2.452822 0.000000 16 H 2.143774 2.488430 1.088452 3.059401 1.751955 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6834 H2-C1-C4=109.5095 H3-C1-C4=110.1319 C1-C4-C5=124.903 C4-C5-H6=122.1667 C4-C5-H7=122.307 H6-C5-H7=115.523 C1-C4-H8=115.728 C5-C4-H8=119.3421 C4-C5-H9= 87.0409 H6-C5-H9= 72.29 H7-C5-H9=110.4551 C4-C5-C10= 73.9899 H6-C5-C10= 81.7297 H7-C5-C10=115.3763 H9-C5-C10= 13.2245 C5-C10-C11= 74.0332 C5-C10-H12= 81.4223 C11-C10-H12=121.259 C10-C11-C13=125.0053 C10-C11-H14=119.8179 C13-C11-H14=115.1324 C11-C13-H15=110.0409 C11-C13-H16=110.3141 H15-C13-H16=107.3262 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735529 1.132769 -0.250328 2 1 0 -1.193648 2.067541 0.006338 3 1 0 -0.747684 1.045500 -1.334819 4 6 0 -1.516471 0.002245 0.369986 5 6 0 -1.806820 -1.132366 -0.232121 6 1 0 -1.520464 -1.330184 -1.249830 7 1 0 -2.335391 -1.925828 0.262480 8 1 0 -1.820154 0.149739 1.389767 9 1 0 2.332003 -1.919447 -0.269089 10 6 0 1.804746 -1.136970 0.231431 11 6 0 1.518588 -0.002708 -0.368602 12 1 0 1.508609 -1.320854 1.262113 13 6 0 0.738512 1.129477 0.249096 14 1 0 1.813462 0.150405 -1.389908 15 1 0 1.195939 2.080698 -0.008254 16 1 0 0.749175 1.047756 1.334424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0343223 2.6641984 1.9714206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7991063479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690049200 A.U. after 13 cycles Convg = 0.5434D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003141431 0.002060803 -0.010394036 2 1 -0.000192997 -0.000780867 0.009519844 3 1 -0.002344267 -0.000371336 0.000647249 4 6 0.002147677 0.002561223 -0.002837251 5 6 0.001268299 0.000277029 -0.000482708 6 1 -0.000657466 -0.000827427 0.001284455 7 1 -0.000599803 -0.000122055 0.001477219 8 1 -0.001904762 -0.000432864 0.000976105 9 1 -0.000192563 -0.000334357 -0.004035463 10 6 -0.010078859 0.002821612 0.006240074 11 6 -0.000015828 0.000073284 0.001975100 12 1 0.008954872 -0.003603439 -0.003252253 13 6 -0.004343759 -0.000927251 0.001592411 14 1 0.001960560 -0.000620020 -0.001028538 15 1 0.000237124 0.000038915 -0.001148595 16 1 0.002620341 0.000186751 -0.000533613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394036 RMS 0.003413817 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.009520( 1) 3 H 1 -0.002430( 2) 2 0.000391( 16) 4 C 1 -0.000537( 3) 3 0.000342( 17) 2 0.001507( 30) 0 5 C 4 -0.003572( 4) 1 -0.003561( 18) 3 0.000548( 31) 0 6 H 5 -0.001033( 5) 4 -0.002650( 19) 1 0.000007( 32) 0 7 H 5 -0.000265( 6) 4 -0.002989( 20) 1 0.000967( 33) 0 8 H 4 0.001979( 7) 1 -0.001461( 21) 5 -0.001060( 34) 0 9 H 5 0.002658( 8) 4 0.023776( 22) 1 0.005342( 35) 0 10 C 5 0.000447( 9) 4 -0.023618( 23) 1 -0.004499( 36) 0 11 C 10 0.001193( 10) 5 0.004863( 24) 4 0.001221( 37) 0 12 H 10 -0.010102( 11) 5 0.001079( 25) 4 0.002420( 38) 0 13 C 11 0.000073( 12) 10 -0.001697( 26) 5 0.003437( 39) 0 14 H 11 0.002228( 13) 10 -0.001106( 27) 5 0.000267( 40) 0 15 H 13 -0.000555( 14) 11 -0.002108( 28) 10 0.000231( 41) 0 16 H 13 -0.002653( 15) 11 -0.000069( 29) 10 -0.000740( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023775852 RMS 0.005973104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 97 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.37111 B2 0.00422 0.36962 B3 0.01694 0.00828 0.46263 B4 0.02217 -0.00711 0.10303 0.82283 B5 -0.00345 -0.00059 -0.00074 -0.00057 0.39642 B6 -0.00007 -0.00014 0.00473 0.00908 0.00394 B7 0.00183 -0.00080 0.00543 0.00519 -0.00035 B8 -0.00722 -0.00235 0.00432 -0.00395 -0.00279 B9 -0.00128 0.01281 -0.05780 -0.06656 -0.00423 B10 -0.01575 -0.00120 -0.03623 -0.02254 0.00158 B11 0.01208 0.00195 0.01379 0.02649 -0.00273 B12 -0.01860 0.00390 0.03812 -0.02137 0.00207 B13 -0.00274 -0.00091 -0.00526 -0.00121 -0.00037 B14 0.00346 0.00278 -0.00816 0.00045 -0.00264 B15 0.00225 -0.00057 0.00786 -0.00170 0.00087 A1 0.00001 0.02258 -0.03952 -0.03764 0.00043 A2 -0.01603 0.00794 0.00523 0.00455 0.00071 A3 0.04482 -0.02655 0.12231 0.29159 -0.01849 A4 -0.00675 -0.00084 -0.01288 0.01890 0.00600 A5 0.00699 -0.00045 0.01210 0.02863 -0.01884 A6 -0.00145 0.00481 0.03937 -0.03901 -0.00433 A7 -0.06005 0.00502 -0.02732 -0.04415 -0.01381 A8 0.02649 0.00146 -0.06654 0.04529 0.02020 A9 -0.09054 0.02099 -0.39100 -0.42630 0.01093 A10 0.00513 0.00373 0.02117 0.00674 -0.00146 A11 0.00193 -0.01427 -0.14367 -0.00587 -0.00030 A12 -0.00538 -0.00049 -0.00764 -0.01589 0.00081 A13 0.00649 -0.00123 0.04258 0.03039 0.00275 A14 0.00460 -0.00171 -0.01157 0.01988 0.00048 D1 -0.00332 -0.00015 0.02066 -0.05058 -0.00196 D2 -0.02026 0.01242 -0.00732 -0.08412 -0.00234 D3 -0.00980 -0.00239 -0.00885 -0.00186 0.00088 D4 -0.00866 -0.00116 0.00136 0.00365 0.00264 D5 -0.00659 -0.00168 -0.00765 0.00459 0.00265 D6 -0.02279 -0.00749 0.01153 -0.04992 -0.00534 D7 0.02165 0.04451 0.02354 -0.02624 0.00167 D8 -0.04172 0.03493 0.08608 -0.23075 0.01305 D9 -0.00724 0.00079 -0.00333 -0.00995 -0.00186 D10 -0.06753 0.02021 -0.15981 -0.36624 0.01091 D11 0.00854 -0.00165 0.00578 0.00913 -0.00088 D12 0.00143 0.00142 0.06858 0.05092 0.00210 D13 0.00143 0.00252 0.00681 -0.04248 0.00001 B6 B7 B8 B9 B10 B6 0.39406 B7 0.00142 0.38875 B8 0.00155 -0.00204 0.18039 B9 -0.00008 -0.00073 -0.11769 0.39241 B10 0.00468 0.00274 0.00512 -0.04147 0.81210 B11 -0.00056 0.00159 -0.00267 -0.01161 0.00032 B12 0.00238 0.00126 0.00035 -0.06911 0.09153 B13 0.00040 -0.00163 -0.00170 0.00230 0.00964 B14 -0.00334 0.00037 -0.00307 0.00156 0.01204 B15 -0.00023 0.00067 0.00131 0.00739 -0.00319 A1 -0.00008 0.00158 -0.00597 -0.01748 0.01506 A2 -0.00230 0.00410 -0.00011 -0.00020 0.00990 A3 0.01204 -0.02742 -0.00778 -0.02841 -0.01384 A4 -0.01783 0.00279 -0.00394 -0.01085 -0.00381 A5 0.00331 -0.00133 -0.00444 -0.00501 -0.01268 A6 0.00098 -0.00003 -0.00308 0.00609 -0.01175 A7 0.01469 -0.00043 1.42625 -0.81671 0.02556 A8 -0.01292 -0.02315 -1.40746 1.75876 -0.30146 A9 0.01006 -0.00774 0.03885 0.95380 0.16656 A10 -0.00160 -0.00129 0.00772 0.02280 0.00663 A11 0.00032 0.00400 0.01133 -0.01626 0.33797 A12 -0.00090 -0.00049 0.00133 0.01241 0.04899 A13 0.00279 0.00087 0.00044 -0.03099 -0.02924 A14 0.00047 0.00191 -0.00199 -0.02004 0.01689 D1 0.00158 0.00050 0.00752 -0.04181 0.05203 D2 0.00236 0.00068 0.00564 0.00065 0.01457 D3 -0.00071 -0.00285 0.00124 -0.01828 0.00213 D4 0.00137 0.00027 0.00222 0.00842 0.00396 D5 0.00017 0.00208 0.00244 -0.00158 0.00124 D6 0.00711 0.00137 -0.24204 0.14160 0.14660 D7 -0.00231 -0.00246 0.24112 0.39877 -0.42381 D8 0.00491 0.00432 0.03522 0.12473 -0.18679 D9 -0.00223 -0.00070 -0.01351 0.00798 0.04316 D10 0.01058 -0.00298 0.03682 0.52372 -0.00635 D11 0.00067 0.00130 0.00594 -0.01553 0.00282 D12 0.00171 0.00126 -0.00212 -0.02899 -0.04856 D13 0.00131 0.00028 -0.00337 0.04716 -0.04129 B11 B12 B13 B14 B15 B11 0.41585 B12 -0.00673 0.42583 B13 -0.00377 0.00750 0.38679 B14 0.00001 0.01007 0.00130 0.37157 B15 0.00294 0.00440 -0.00037 0.00498 0.37118 A1 -0.00194 0.03022 -0.00272 -0.00307 -0.00004 A2 -0.00358 -0.01378 -0.00200 -0.00083 0.00004 A3 0.01777 -0.12231 0.00133 -0.00532 -0.00707 A4 0.00041 0.00756 -0.00164 0.00017 -0.00162 A5 0.01125 -0.00408 -0.00338 0.00449 0.00344 A6 0.00420 -0.00267 -0.00146 -0.00211 0.00281 A7 -0.03105 -0.02290 0.02633 -0.01606 -0.00460 A8 -0.05346 -0.31536 -0.01253 -0.01369 0.02774 A9 -0.10595 -0.06755 0.00084 0.02112 0.00490 A10 0.00442 -0.00496 -0.00387 0.00225 0.00342 A11 -0.00268 0.05930 -0.02403 0.02944 -0.03141 A12 0.00387 -0.03070 0.00363 0.00210 -0.00383 A13 0.00521 0.04569 0.00038 0.00471 -0.01009 A14 -0.00050 0.03922 0.00518 -0.00783 -0.00219 D1 -0.00468 0.06354 0.00139 -0.00043 0.00081 D2 -0.00566 0.07333 0.00202 -0.00466 0.00278 D3 -0.00978 0.00673 0.00354 -0.00365 -0.00214 D4 -0.01015 0.00570 -0.00206 -0.00787 -0.00122 D5 -0.00431 0.00163 0.00054 -0.00571 -0.00163 D6 -0.07499 0.06437 -0.00348 -0.00336 0.00958 D7 0.05783 -0.19752 0.00937 -0.00060 0.01650 D8 -0.05376 0.10567 0.00671 -0.01339 0.02634 D9 -0.00159 0.00510 0.00314 0.00194 0.00243 D10 -0.06987 0.04099 0.00996 -0.01023 0.02774 D11 0.00559 0.00476 -0.00552 -0.00460 0.00172 D12 -0.00117 -0.01429 0.00396 0.00344 0.01509 D13 -0.00408 0.00501 -0.00271 -0.01745 -0.00352 A1 A2 A3 A4 A5 A1 0.26834 A2 0.07295 0.30303 A3 -0.13045 0.09977 1.35383 A4 -0.00003 0.00278 -0.03704 0.26800 A5 -0.00040 -0.00235 0.01153 0.09604 0.26591 A6 0.00226 0.02746 0.14793 -0.01568 0.00635 A7 -0.03187 0.01699 -0.02226 -0.05817 -0.04078 A8 -0.22955 0.00159 0.75744 0.00489 0.00491 A9 -0.05752 -0.01825 -0.11022 -0.03648 -0.05720 A10 -0.00535 -0.00115 0.03569 -0.00957 0.00669 A11 0.00652 0.07146 0.41779 0.00522 -0.00415 A12 0.00969 0.00570 -0.01541 0.00286 -0.00012 A13 -0.00714 -0.01112 0.00352 0.00010 -0.00098 A14 -0.00326 0.00476 0.09318 -0.00501 -0.00073 D1 -0.00230 -0.07007 -0.16482 -0.00635 0.00013 D2 0.08555 -0.05348 -0.34939 -0.00685 0.00233 D3 -0.00629 -0.00719 -0.01773 0.00368 -0.01410 D4 -0.00151 0.00066 -0.01860 0.02103 -0.00371 D5 -0.00116 0.00083 0.00618 -0.00250 0.00171 D6 -0.00133 -0.00700 -0.06421 -0.03337 -0.02248 D7 -0.06269 -0.09552 -0.12005 -0.01834 0.02440 D8 0.06962 -0.14886 -0.91451 -0.00595 0.01467 D9 -0.00004 0.00961 -0.03022 -0.00374 -0.00407 D10 -0.01402 -0.08636 -0.60329 -0.02252 -0.02748 D11 0.00061 0.00462 0.00509 0.00343 0.00600 D12 -0.00793 -0.00292 0.02666 0.00034 0.00511 D13 0.00114 -0.01192 -0.14190 -0.00120 -0.00293 A6 A7 A8 A9 A10 A6 0.29921 A7 -0.02747 15.48264 A8 0.07259 -15.18943 19.87805 A9 -0.00388 -0.06849 3.56157 5.28771 A10 0.00371 -0.03970 0.12577 0.13273 0.17019 A11 -0.01556 0.08626 -0.06997 0.86072 0.02271 A12 0.00041 0.02974 0.01266 0.08994 -0.00346 A13 0.00433 0.00527 -0.06046 -0.28064 -0.00825 A14 -0.00235 -0.00786 -0.03998 -0.03645 -0.00468 D1 -0.00867 0.01232 -0.36909 -0.04298 -0.00396 D2 -0.00376 0.03509 -0.39986 0.02347 0.00148 D3 -0.00088 -0.01580 0.03833 -0.03724 -0.01110 D4 -0.00741 0.00350 -0.02187 -0.00954 -0.00729 D5 -0.01814 -0.00059 0.03173 0.02207 -0.00859 D6 -0.00734 -2.14883 2.22508 -0.09132 0.19526 D7 0.01508 2.31013 -0.07893 1.82413 -0.11931 D8 0.02199 0.40108 -0.25611 0.10130 0.00277 D9 -0.00626 -0.09279 0.06864 -0.00726 0.05172 D10 0.00955 -0.00186 1.82594 2.59347 0.02259 D11 0.00318 -0.11043 0.09346 -0.05190 -0.04319 D12 -0.00050 -0.02587 -0.02271 -0.34894 -0.00008 D13 0.00585 0.01624 0.07584 0.02094 0.01082 A11 A12 A13 A14 D1 A11 1.39481 A12 0.16206 0.30529 A13 -0.09923 -0.00062 0.29238 A14 0.09695 -0.02101 0.06632 0.29021 D1 0.01920 -0.00113 0.00046 -0.00672 0.24362 D2 -0.11507 0.00135 -0.00219 -0.01196 0.13091 D3 -0.02652 0.00032 0.00025 0.00445 0.00578 D4 -0.00861 0.00336 -0.00452 -0.00317 0.00270 D5 0.00979 0.00139 0.00553 -0.00431 0.00536 D6 0.03458 0.00609 0.03319 -0.01866 -0.01521 D7 -0.55943 0.00649 -0.03188 -0.07565 -0.10173 D8 -0.90197 -0.02350 0.07934 -0.17687 0.07605 D9 -0.00008 0.02013 -0.00169 0.00038 0.00418 D10 -0.13574 0.01703 -0.07179 -0.15369 0.02187 D11 0.00518 0.01540 0.00480 -0.00314 0.00029 D12 -0.16678 0.00040 0.00780 -0.06811 -0.00608 D13 -0.16051 0.00391 0.06447 -0.00495 0.00063 D2 D3 D4 D5 D6 D2 0.27353 D3 0.00034 0.10589 D4 -0.01010 -0.00906 0.11813 D5 0.01222 -0.03041 -0.02593 0.11207 D6 0.00035 -0.00388 0.01130 -0.01280 4.19005 D7 0.12098 -0.04504 -0.05169 -0.00987 -4.12797 D8 0.32608 -0.00319 0.00110 -0.03531 0.58689 D9 0.00267 0.00188 0.00617 -0.00351 0.42072 D10 0.14251 -0.02122 -0.01568 0.01629 0.07785 D11 -0.00306 -0.00319 -0.00516 -0.00082 0.02796 D12 -0.00594 0.00119 0.00634 -0.00470 -0.01565 D13 0.01995 -0.00714 -0.00423 0.00618 0.01608 D7 D8 D9 D10 D11 D7 6.09210 D8 0.44413 1.81562 D9 -0.44489 -0.12272 0.24519 D10 1.25925 1.03433 0.00938 2.21333 D11 -0.02464 0.00735 0.01623 -0.04435 0.10544 D12 0.03091 0.07729 -0.00907 -0.09723 -0.00708 D13 0.12849 0.27444 -0.00638 0.25216 -0.00632 D12 D13 D12 0.22231 D13 -0.08653 0.23126 ANGLE THETA= 66.41620 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 57 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.02611 0.00811 0.00000 0.02735 0.02735 2.05346 B2 2.05615 -0.00220 0.00000 -0.00694 -0.00694 2.04921 B3 2.84888 -0.00038 0.00000 0.00071 0.00071 2.84960 B4 2.48855 -0.00069 0.00000 -0.00238 -0.00238 2.48617 B5 2.03254 -0.00091 0.00000 -0.00263 -0.00263 2.02991 B6 2.02967 -0.00007 0.00000 -0.00092 -0.00092 2.02875 B7 2.02997 0.00175 0.00000 0.00500 0.00500 2.03497 B8 7.96172 0.00373 0.00000 0.00508 0.00508 7.96680 B9 6.88086 0.00499 0.00000 -0.00151 -0.00151 6.87936 B10 2.48445 -0.00048 0.00000 0.00130 0.00130 2.48576 B11 2.05608 -0.00866 0.00000 -0.02368 -0.02368 2.03240 B12 2.84836 -0.00040 0.00000 0.00078 0.00078 2.84914 B13 2.02955 0.00179 0.00000 0.00521 0.00521 2.03476 B14 2.05302 -0.00040 0.00000 -0.00130 -0.00130 2.05172 B15 2.05688 -0.00233 0.00000 -0.00773 -0.00773 2.04915 A1 1.87943 -0.00018 0.00000 0.00101 0.00101 1.88043 A2 1.92216 -0.00019 0.00000 0.00399 0.00399 1.92615 A3 2.17997 -0.00060 0.00000 -0.00152 -0.00152 2.17845 A4 2.13221 0.00009 0.00000 -0.00596 -0.00596 2.12625 A5 2.13466 -0.00046 0.00000 -0.00708 -0.00708 2.12758 A6 2.01983 0.00001 0.00000 -0.00398 -0.00398 2.01585 A7 1.51915 0.00138 0.00000 0.00136 0.00136 1.52051 A8 1.29137 -0.00213 0.00000 0.00002 0.00002 1.29139 A9 1.29212 -0.00097 0.00000 0.00029 0.00029 1.29241 A10 1.42109 0.00152 0.00000 0.00255 0.00255 1.42364 A11 2.18175 -0.00088 0.00000 -0.00348 -0.00348 2.17828 A12 2.09122 0.00014 0.00000 -0.00210 -0.00210 2.08912 A13 1.92058 -0.00018 0.00000 -0.00642 -0.00642 1.91416 A14 1.92534 -0.00022 0.00000 0.00213 0.00213 1.92748 D1 2.08312 -0.00009 0.00000 0.00559 0.00559 2.08872 D2 0.34660 -0.00057 0.00000 -0.00017 -0.00017 0.34643 D3 -0.02873 -0.00087 0.00000 -0.00051 -0.00051 -0.02924 D4 3.10093 0.00026 0.00000 0.00444 0.00444 3.10536 D5 3.10828 0.00014 0.00000 -0.00690 -0.00690 3.10138 D6 1.13888 0.00000 0.00000 0.00155 0.00155 1.14043 D7 1.17675 0.00032 0.00000 0.00010 0.00010 1.17685 D8 -0.91635 -0.00041 0.00000 -0.00279 -0.00279 -0.91915 D9 1.28425 -0.00008 0.00000 0.00550 0.00550 1.28975 D10 1.17405 -0.00047 0.00000 0.00225 0.00225 1.17630 D11 -1.92315 0.00038 0.00000 0.00347 0.00347 -1.91968 D12 -3.86797 -0.00054 0.00000 0.00209 0.00209 -3.86587 D13 0.35165 -0.00071 0.00000 -0.00312 -0.00312 0.34853 Item Value Threshold Pt 97 Converged? Maximum Force 0.008659 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.027354 0.001800 NO RMS Displacement 0.006685 0.001200 NO Predicted change in energy=-3.606635D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086645( 1) 3 3 H 1 1.084394( 2) 2 107.741( 16) 4 4 C 1 1.507941( 3) 3 110.360( 17) 2 119.675( 30) 0 5 5 C 4 1.315624( 4) 1 124.816( 18) 3 19.849( 31) 0 6 6 H 5 1.074184( 5) 4 121.825( 19) 1 -1.676( 32) 0 7 7 H 5 1.073570( 6) 4 121.901( 20) 1 177.924( 33) 0 8 8 H 4 1.076857( 7) 1 115.500( 21) 5 177.696( 34) 0 9 9 H 5 4.215849( 8) 4 87.119( 22) 1 65.342( 35) 0 10 10 C 5 3.640398( 9) 4 73.991( 23) 1 67.429( 36) 0 11 11 C 10 1.315406( 10) 5 74.050( 24) 4 -52.663( 37) 0 12 12 H 10 1.075499( 11) 5 81.569( 25) 4 73.897( 38) 0 13 13 C 11 1.507701( 12) 10 124.806( 26) 5 67.397( 39) 0 14 14 H 11 1.076750( 13) 10 119.698( 27) 5 -109.990( 40) 0 15 15 H 13 1.085724( 14) 11 109.673( 28) 10 -221.498( 41) 0 16 16 H 13 1.084364( 15) 11 110.436( 29) 10 19.969( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086645 3 1 0 1.032824 0.000000 -0.330430 4 6 0 -0.712968 1.228318 -0.506752 5 6 0 -0.311358 1.965722 -1.519574 6 1 0 0.594886 1.748820 -2.053941 7 1 0 -0.873711 2.813619 -1.862185 8 1 0 -1.633473 1.470854 -0.003295 9 1 0 -1.036360 -1.385898 -3.972001 10 6 0 -1.285911 -1.242377 -2.937616 11 6 0 -0.435680 -1.517170 -1.972273 12 1 0 -2.268325 -0.855268 -2.733388 13 6 0 -0.700285 -1.298204 -0.504213 14 1 0 0.544772 -1.890183 -2.215103 15 1 0 -0.323986 -2.142738 0.064961 16 1 0 -1.766064 -1.224240 -0.318498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086645 0.000000 3 H 1.084394 1.753519 0.000000 4 C 1.507941 2.134480 2.141879 0.000000 5 C 2.504020 3.279236 2.661758 1.315624 0.000000 6 H 2.762414 3.643562 2.494124 2.091697 1.074184 7 H 3.485334 4.168384 3.727949 2.091941 1.073570 8 H 2.198103 2.453491 3.062609 1.076857 2.071711 9 H 4.332615 5.346462 4.411721 4.352776 4.215849 10 C 3.438990 4.403606 3.703708 3.513075 3.640398 11 C 2.526159 3.442180 2.674688 3.124475 3.514389 12 H 3.653517 4.524316 4.171723 3.423211 3.641572 13 C 1.558834 2.169461 2.172373 2.526555 3.440268 14 H 2.962474 3.843320 2.713481 3.771660 4.010576 15 H 2.168067 2.395857 2.566826 3.441247 4.403449 16 H 2.172369 2.567523 3.054944 2.675723 3.706024 6 7 8 9 10 6 H 0.000000 7 H 1.824100 0.000000 8 H 3.041052 2.415726 0.000000 9 H 4.020743 4.702522 4.926277 0.000000 10 C 3.642189 4.216344 4.011566 1.073698 0.000000 11 C 3.425701 4.354276 3.773575 2.092119 1.315406 12 H 3.929491 4.020531 3.642429 1.825779 1.075499 13 C 3.655610 4.333734 2.964699 3.485139 2.503503 14 H 3.642915 4.925687 4.575305 2.416810 2.071975 15 H 4.525295 5.346173 3.844147 4.168615 3.278936 16 H 4.174318 4.414020 2.716701 3.729167 2.662828 11 12 13 14 15 11 C 0.000000 12 H 2.091889 0.000000 13 C 1.507701 2.761189 0.000000 14 H 1.076750 3.041904 2.197215 0.000000 15 H 2.134042 3.642635 1.085724 2.453002 0.000000 16 H 2.142592 2.494013 1.084364 3.062769 1.752218 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7409 H2-C1-C4=109.6367 H3-C1-C4=110.3604 C1-C4-C5=124.8159 C4-C5-H6=121.8251 C4-C5-H7=121.9013 H6-C5-H7=116.2726 C1-C4-H8=115.4998 C5-C4-H8=119.6448 C4-C5-H9= 87.1188 H6-C5-H9= 72.2522 H7-C5-H9=110.6196 C4-C5-C10= 73.9913 H6-C5-C10= 81.6124 H7-C5-C10=115.5605 H9-C5-C10= 13.2871 C5-C10-C11= 74.0496 C5-C10-H12= 81.5686 C11-C10-H12=121.7528 C10-C11-C13=124.8061 C10-C11-H14=119.6976 C13-C11-H14=115.4492 C11-C13-H15=109.6732 C11-C13-H16=110.4362 H15-C13-H16=107.6933 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736991 1.130733 -0.251131 2 1 0 -1.197324 2.079399 0.011405 3 1 0 -0.746392 1.046870 -1.332236 4 6 0 -1.517580 -0.000291 0.369636 5 6 0 -1.806004 -1.133556 -0.233181 6 1 0 -1.516747 -1.323879 -1.250029 7 1 0 -2.337732 -1.921916 0.265120 8 1 0 -1.814603 0.148799 1.393927 9 1 0 2.334841 -1.924625 -0.264760 10 6 0 1.804401 -1.134978 0.233155 11 6 0 1.518208 -0.001320 -0.369509 12 1 0 1.513814 -1.323812 1.251291 13 6 0 0.738765 1.130332 0.250971 14 1 0 1.812827 0.147143 -1.394472 15 1 0 1.198418 2.078130 -0.012080 16 1 0 0.748098 1.048367 1.332192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0341388 2.6635751 1.9713615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7602464128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690425628 A.U. after 10 cycles Convg = 0.3856D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002084 0.000315083 0.000403583 2 1 0.000051629 -0.000048345 -0.000809017 3 1 -0.000084847 -0.000064338 0.000102403 4 6 0.000114648 0.000285613 -0.000086570 5 6 0.000464947 0.000881854 0.000463451 6 1 -0.000062766 0.000030610 0.000206432 7 1 -0.000004221 0.000079725 0.000212380 8 1 -0.000017240 -0.000180895 -0.000012838 9 1 0.000004747 -0.000141671 0.000155419 10 6 -0.001438600 -0.000685569 -0.000276539 11 6 0.000039371 0.000128233 -0.000017789 12 1 0.000966417 -0.000563419 -0.000260156 13 6 -0.000072998 -0.000074008 0.000105844 14 1 0.000034027 -0.000067668 0.000011760 15 1 -0.000069601 0.000075057 -0.000124521 16 1 0.000076572 0.000029738 -0.000073840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438600 RMS 0.000366579 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000809( 1) 3 H 1 -0.000112( 2) 2 -0.000106( 16) 4 C 1 -0.000283( 3) 3 0.000109( 17) 2 0.000095( 30) 0 5 C 4 -0.000501( 4) 1 -0.000803( 18) 3 0.000019( 31) 0 6 H 5 -0.000162( 5) 4 -0.000181( 19) 1 -0.000200( 32) 0 7 H 5 -0.000003( 6) 4 -0.000284( 20) 1 0.000308( 33) 0 8 H 4 -0.000032( 7) 1 -0.000273( 21) 5 -0.000219( 34) 0 9 H 5 0.000021( 8) 4 -0.001568( 22) 1 -0.000566( 35) 0 10 C 5 0.001392( 9) 4 0.000584( 23) 1 0.000367( 36) 0 11 C 10 -0.000087( 10) 5 -0.000105( 24) 4 0.000254( 37) 0 12 H 10 -0.001135( 11) 5 0.000355( 25) 4 -0.000042( 38) 0 13 C 11 -0.000074( 12) 10 -0.000314( 26) 5 -0.000032( 39) 0 14 H 11 0.000052( 13) 10 0.000045( 27) 5 -0.000092( 40) 0 15 H 13 -0.000148( 14) 11 -0.000105( 28) 10 -0.000075( 41) 0 16 H 13 -0.000086( 15) 11 -0.000112( 29) 10 -0.000083( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001567690 RMS 0.000461550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 97 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.39595 B2 0.00262 0.36896 B3 0.01751 0.00802 0.46257 B4 0.01763 -0.00736 0.10276 0.82326 B5 -0.00257 -0.00122 -0.00089 -0.00114 0.39602 B6 -0.00027 -0.00020 0.00470 0.00905 0.00387 B7 0.00512 -0.00072 0.00559 0.00481 -0.00001 B8 -0.00299 -0.00222 0.00453 -0.00443 -0.00233 B9 -0.00400 0.01307 -0.05784 -0.06601 -0.00426 B10 -0.01599 -0.00054 -0.03604 -0.02204 0.00205 B11 0.01453 -0.00283 0.01247 0.02273 -0.00610 B12 -0.01930 0.00415 0.03816 -0.02110 0.00219 B13 -0.00016 -0.00057 -0.00505 -0.00132 0.00011 B14 0.00475 0.00225 -0.00826 -0.00010 -0.00292 B15 -0.00001 -0.00118 0.00759 -0.00183 0.00023 A1 0.00211 0.02227 -0.03953 -0.03815 0.00038 A2 -0.01756 0.00844 0.00531 0.00511 0.00096 A3 0.04122 -0.02690 0.12206 0.29182 -0.01906 A4 -0.00876 -0.00147 -0.01315 0.01872 0.00536 A5 0.00572 -0.00138 0.01177 0.02813 -0.01964 A6 0.00016 0.00385 0.03915 -0.03992 -0.00491 A7 -0.00807 0.00338 -0.02561 -0.05240 -0.01068 A8 -0.02175 0.00266 -0.06821 0.05272 0.01707 A9 -0.08014 0.02061 -0.39068 -0.42799 0.01152 A10 0.00584 0.00389 0.02125 0.00675 -0.00129 A11 -0.00472 -0.01320 -0.14363 -0.00420 -0.00006 A12 -0.00849 -0.00022 -0.00769 -0.01528 0.00075 A13 0.00385 -0.00147 0.04240 0.03057 0.00234 A14 0.00562 -0.00195 -0.01159 0.01957 0.00038 D1 -0.00213 0.00020 0.02082 -0.05049 -0.00160 D2 -0.02030 0.01268 -0.00724 -0.08393 -0.00215 D3 -0.01050 -0.00212 -0.00880 -0.00156 0.00103 D4 -0.00896 -0.00078 0.00146 0.00397 0.00290 D5 -0.00748 -0.00184 -0.00774 0.00459 0.00245 D6 -0.00029 -0.01054 0.01157 -0.05518 -0.00574 D7 0.00480 0.04660 0.02345 -0.02245 0.00182 D8 -0.04396 0.03595 0.08629 -0.22971 0.01363 D9 -0.00372 0.00102 -0.00311 -0.01026 -0.00139 D10 -0.05820 0.01942 -0.15965 -0.36808 0.01110 D11 0.01272 -0.00256 0.00568 0.00791 -0.00121 D12 0.00283 0.00121 0.06858 0.05057 0.00206 D13 0.00122 0.00227 0.00673 -0.04263 -0.00019 B6 B7 B8 B9 B10 B6 0.39405 B7 0.00142 0.38907 B8 0.00156 -0.00164 0.18089 B9 -0.00005 -0.00112 -0.11820 0.39269 B10 0.00475 0.00246 0.00474 -0.04151 0.81157 B11 -0.00107 0.00371 0.00021 -0.01135 0.00416 B12 0.00240 0.00109 0.00013 -0.06906 0.09136 B13 0.00044 -0.00148 -0.00153 0.00196 0.00918 B14 -0.00340 0.00071 -0.00262 0.00147 0.01240 B15 -0.00029 0.00066 0.00132 0.00772 -0.00254 A1 -0.00012 0.00193 -0.00552 -0.01769 0.01519 A2 -0.00225 0.00374 -0.00058 -0.00008 0.00958 A3 0.01200 -0.02766 -0.00808 -0.02795 -0.01332 A4 -0.01789 0.00282 -0.00388 -0.01055 -0.00315 A5 0.00321 -0.00111 -0.00412 -0.00476 -0.01182 A6 0.00088 0.00051 -0.00235 0.00601 -0.01105 A7 0.01444 0.00578 1.43417 -0.82259 0.02360 A8 -0.01273 -0.02880 -1.41464 1.76426 -0.29938 A9 0.01001 -0.00648 0.04046 0.95263 0.16620 A10 -0.00158 -0.00127 0.00773 0.02270 0.00646 A11 0.00045 0.00287 0.00986 -0.01561 0.33750 A12 -0.00087 -0.00093 0.00076 0.01274 0.04896 A13 0.00277 0.00068 0.00022 -0.03066 -0.02887 A14 0.00045 0.00212 -0.00172 -0.02013 0.01703 D1 0.00162 0.00049 0.00749 -0.04199 0.05167 D2 0.00239 0.00058 0.00550 0.00063 0.01436 D3 -0.00068 -0.00304 0.00100 -0.01823 0.00194 D4 0.00141 0.00009 0.00197 0.00841 0.00366 D5 0.00015 0.00205 0.00240 -0.00146 0.00143 D6 0.00675 0.00497 -0.23736 0.13932 0.14771 D7 -0.00206 -0.00508 0.23773 0.40050 -0.42447 D8 0.00503 0.00368 0.03437 0.12488 -0.18751 D9 -0.00221 -0.00041 -0.01316 0.00755 0.04274 D10 0.01048 -0.00167 0.03851 0.52272 -0.00629 D11 0.00057 0.00210 0.00699 -0.01591 0.00332 D12 0.00168 0.00150 -0.00182 -0.02912 -0.04847 D13 0.00129 0.00035 -0.00327 0.04722 -0.04107 B11 B12 B13 B14 B15 B11 0.38814 B12 -0.00557 0.42579 B13 -0.00043 0.00730 0.38672 B14 -0.00251 0.01015 0.00173 0.37138 B15 -0.00184 0.00467 -0.00010 0.00443 0.37065 A1 -0.00278 0.03021 -0.00239 -0.00306 -0.00040 A2 -0.00130 -0.01384 -0.00242 -0.00068 0.00058 A3 0.01388 -0.12205 0.00134 -0.00584 -0.00732 A4 -0.00436 0.00782 -0.00134 -0.00036 -0.00218 A5 0.00502 -0.00378 -0.00284 0.00385 0.00256 A6 -0.00083 -0.00249 -0.00072 -0.00252 0.00182 A7 -0.01549 -0.02481 0.03058 -0.01237 -0.00762 A8 -0.06981 -0.31350 -0.01627 -0.01730 0.03023 A9 -0.10312 -0.06792 0.00172 0.02183 0.00425 A10 0.00569 -0.00503 -0.00393 0.00240 0.00355 A11 0.00053 0.05932 -0.02515 0.02946 -0.03017 A12 0.00396 -0.03063 0.00326 0.00197 -0.00349 A13 0.00241 0.04587 0.00038 0.00433 -0.01026 A14 -0.00147 0.03923 0.00541 -0.00787 -0.00246 D1 -0.00199 0.06339 0.00123 -0.00012 0.00112 D2 -0.00413 0.07327 0.00185 -0.00451 0.00303 D3 -0.00845 0.00668 0.00331 -0.00355 -0.00185 D4 -0.00798 0.00561 -0.00233 -0.00768 -0.00084 D5 -0.00572 0.00171 0.00060 -0.00588 -0.00176 D6 -0.08242 0.06416 -0.00008 -0.00310 0.00596 D7 0.06217 -0.19731 0.00696 -0.00091 0.01901 D8 -0.04867 0.10550 0.00590 -0.01300 0.02741 D9 0.00155 0.00488 0.00320 0.00238 0.00257 D10 -0.07010 0.04078 0.01106 -0.00985 0.02671 D11 0.00214 0.00481 -0.00466 -0.00475 0.00071 D12 -0.00180 -0.01429 0.00419 0.00344 0.01484 D13 -0.00569 0.00508 -0.00255 -0.01761 -0.00376 A1 A2 A3 A4 A5 A1 0.26848 A2 0.07291 0.30291 A3 -0.13088 0.10030 1.35391 A4 -0.00037 0.00330 -0.03733 0.26742 A5 -0.00074 -0.00174 0.01094 0.09515 0.26464 A6 0.00220 0.02782 0.14704 -0.01666 0.00514 A7 -0.02708 0.01288 -0.02846 -0.06067 -0.04115 A8 -0.23407 0.00557 0.76295 0.00690 0.00484 A9 -0.05658 -0.01905 -0.11149 -0.03703 -0.05734 A10 -0.00525 -0.00130 0.03574 -0.00943 0.00692 A11 0.00611 0.07153 0.41924 0.00639 -0.00297 A12 0.00944 0.00585 -0.01491 0.00318 0.00013 A13 -0.00745 -0.01073 0.00358 -0.00011 -0.00140 A14 -0.00322 0.00479 0.09289 -0.00527 -0.00102 D1 -0.00211 -0.07037 -0.16467 -0.00603 0.00063 D2 0.08560 -0.05361 -0.34919 -0.00659 0.00267 D3 -0.00630 -0.00727 -0.01745 0.00396 -0.01376 D4 -0.00145 0.00049 -0.01828 0.02142 -0.00322 D5 -0.00129 0.00100 0.00614 -0.00264 0.00147 D6 0.00020 -0.00755 -0.06869 -0.03677 -0.02573 D7 -0.06389 -0.09501 -0.11685 -0.01599 0.02657 D8 0.06963 -0.14919 -0.91351 -0.00490 0.01594 D9 0.00036 0.00915 -0.03037 -0.00357 -0.00364 D10 -0.01328 -0.08683 -0.60479 -0.02347 -0.02821 D11 0.00082 0.00470 0.00400 0.00246 0.00494 D12 -0.00784 -0.00294 0.02636 0.00010 0.00487 D13 0.00106 -0.01177 -0.14207 -0.00145 -0.00326 A6 A7 A8 A9 A10 A6 0.29835 A7 -0.02217 15.58749 A8 0.06732 -15.28604 19.96692 A9 -0.00287 -0.04740 3.54212 5.29195 A10 0.00397 -0.03867 0.12490 0.13295 0.17016 A11 -0.01527 0.07089 -0.05544 0.85768 0.02236 A12 0.00029 0.02307 0.01888 0.08861 -0.00357 A13 0.00369 0.00070 -0.05639 -0.28158 -0.00821 A14 -0.00249 -0.00531 -0.04242 -0.03595 -0.00460 D1 -0.00812 0.01385 -0.37034 -0.04264 -0.00404 D2 -0.00348 0.03443 -0.39914 0.02335 0.00141 D3 -0.00067 -0.01778 0.04027 -0.03763 -0.01118 D4 -0.00702 0.00204 -0.02036 -0.00981 -0.00740 D5 -0.01845 -0.00196 0.03292 0.02178 -0.00856 D6 -0.00768 -2.09816 2.17739 -0.08128 0.19631 D7 0.01511 2.27262 -0.04371 1.81668 -0.12005 D8 0.02284 0.39441 -0.24956 0.10002 0.00248 D9 -0.00551 -0.08647 0.06296 -0.00596 0.05170 D10 0.00994 0.01810 1.80734 2.59745 0.02291 D11 0.00274 -0.10023 0.08373 -0.04990 -0.04291 D12 -0.00055 -0.02265 -0.02575 -0.34831 -0.00001 D13 0.00554 0.01639 0.07558 0.02095 0.01089 A11 A12 A13 A14 D1 A11 1.39606 A12 0.16284 0.30567 A13 -0.09817 -0.00026 0.29243 A14 0.09683 -0.02112 0.06611 0.29021 D1 0.01852 -0.00132 0.00056 -0.00657 0.24344 D2 -0.11527 0.00134 -0.00205 -0.01190 0.13077 D3 -0.02653 0.00038 0.00045 0.00447 0.00562 D4 -0.00883 0.00336 -0.00429 -0.00310 0.00249 D5 0.01021 0.00152 0.00550 -0.00440 0.00544 D6 0.02989 0.00341 0.02993 -0.01810 -0.01325 D7 -0.55575 0.00852 -0.02955 -0.07611 -0.10309 D8 -0.90210 -0.02330 0.08006 -0.17676 0.07545 D9 -0.00141 0.01965 -0.00181 0.00063 0.00409 D10 -0.13808 0.01587 -0.07289 -0.15334 0.02243 D11 0.00460 0.01493 0.00400 -0.00312 0.00084 D12 -0.16704 0.00023 0.00758 -0.06808 -0.00595 D13 -0.16023 0.00396 0.06435 -0.00502 0.00077 D2 D3 D4 D5 D6 D2 0.27345 D3 0.00027 0.10584 D4 -0.01022 -0.00916 0.11796 D5 0.01229 -0.03032 -0.02582 0.11204 D6 0.00084 -0.00403 0.01179 -0.01406 4.20709 D7 0.12068 -0.04486 -0.05196 -0.00898 -4.14117 D8 0.32580 -0.00339 0.00071 -0.03497 0.58669 D9 0.00251 0.00164 0.00591 -0.00350 0.42487 D10 0.14256 -0.02143 -0.01570 0.01591 0.08591 D11 -0.00286 -0.00311 -0.00491 -0.00115 0.03042 D12 -0.00590 0.00119 0.00638 -0.00479 -0.01465 D13 0.02004 -0.00705 -0.00410 0.00611 0.01534 D7 D8 D9 D10 D11 D7 6.10225 D8 0.44451 1.81481 D9 -0.44788 -0.12356 0.24541 D10 1.25317 1.03371 0.01082 2.21679 D11 -0.02664 0.00770 0.01721 -0.04294 0.10561 D12 0.03013 0.07731 -0.00879 -0.09674 -0.00695 D13 0.12898 0.27476 -0.00625 0.25202 -0.00657 D12 D13 D12 0.22237 D13 -0.08658 0.23118 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 99.89976 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05346 -0.00095 -0.00014 -0.00196 -0.00210 2.05136 B2 2.04921 -0.00008 0.00004 -0.00028 -0.00024 2.04896 B3 2.84960 -0.00003 0.00000 -0.00031 -0.00032 2.84928 B4 2.48617 0.00000 0.00001 0.00005 0.00006 2.48623 B5 2.02991 -0.00015 0.00001 -0.00040 -0.00039 2.02953 B6 2.02875 -0.00002 0.00001 -0.00007 -0.00006 2.02869 B7 2.03497 -0.00005 -0.00003 0.00001 -0.00002 2.03495 B8 7.96680 -0.00004 0.00002 0.00240 0.00242 7.96923 B9 6.87936 0.00014 0.00006 0.00096 0.00102 6.88038 B10 2.48576 0.00011 -0.00001 0.00018 0.00017 2.48593 B11 2.03240 -0.00107 0.00013 -0.00269 -0.00257 2.02983 B12 2.84914 0.00002 0.00000 -0.00007 -0.00008 2.84907 B13 2.03476 0.00002 -0.00003 0.00009 0.00007 2.03483 B14 2.05172 -0.00015 0.00001 -0.00043 -0.00042 2.05130 B15 2.04915 -0.00006 0.00004 -0.00016 -0.00012 2.04903 A1 1.88043 -0.00009 0.00000 -0.00075 -0.00075 1.87968 A2 1.92615 0.00007 -0.00002 0.00054 0.00051 1.92667 A3 2.17845 0.00002 0.00001 0.00068 0.00069 2.17913 A4 2.12625 -0.00007 0.00003 -0.00057 -0.00054 2.12571 A5 2.12758 -0.00008 0.00004 -0.00023 -0.00019 2.12739 A6 2.01585 -0.00013 0.00002 -0.00103 -0.00101 2.01485 A7 1.52051 -0.00021 -0.00002 -0.00025 -0.00027 1.52024 A8 1.29139 0.00005 -0.00001 0.00015 0.00013 1.29153 A9 1.29241 -0.00006 -0.00001 -0.00026 -0.00027 1.29214 A10 1.42364 0.00003 0.00000 -0.00049 -0.00049 1.42315 A11 2.17828 0.00007 0.00002 0.00090 0.00092 2.17920 A12 2.08912 0.00006 0.00001 -0.00001 0.00000 2.08912 A13 1.91416 0.00000 0.00003 0.00013 0.00017 1.91433 A14 1.92748 -0.00006 -0.00001 -0.00059 -0.00060 1.92687 D1 2.08872 0.00004 -0.00003 -0.00008 -0.00011 2.08861 D2 0.34643 0.00002 -0.00001 0.00075 0.00073 0.34716 D3 -0.02924 0.00002 0.00000 -0.00010 -0.00010 -0.02934 D4 3.10536 0.00007 -0.00002 -0.00006 -0.00008 3.10529 D5 3.10138 -0.00003 0.00004 -0.00066 -0.00062 3.10075 D6 1.14043 -0.00013 0.00000 -0.00097 -0.00097 1.13946 D7 1.17685 0.00004 0.00001 -0.00036 -0.00035 1.17650 D8 -0.91915 0.00006 0.00001 0.00123 0.00124 -0.91791 D9 1.28975 -0.00003 -0.00004 0.00150 0.00147 1.29122 D10 1.17630 -0.00003 -0.00001 -0.00044 -0.00044 1.17586 D11 -1.91968 -0.00015 -0.00001 -0.00262 -0.00263 -1.92231 D12 -3.86587 -0.00006 -0.00002 -0.00071 -0.00074 -3.86661 D13 0.34853 -0.00004 0.00000 -0.00022 -0.00022 0.34831 Item Value Threshold Pt 97 Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.002632 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in energy=-3.307681D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085536( 1) 3 3 H 1 1.084265( 2) 2 107.698( 16) 4 4 C 1 1.507774( 3) 3 110.390( 17) 2 119.668( 30) 0 5 5 C 4 1.315656( 4) 1 124.855( 18) 3 19.891( 31) 0 6 6 H 5 1.073979( 5) 4 121.794( 19) 1 -1.681( 32) 0 7 7 H 5 1.073538( 6) 4 121.890( 20) 1 177.920( 33) 0 8 8 H 4 1.076848( 7) 1 115.442( 21) 5 177.660( 34) 0 9 9 H 5 4.217132( 8) 4 87.103( 22) 1 65.286( 35) 0 10 10 C 5 3.640939( 9) 4 73.999( 23) 1 67.408( 36) 0 11 11 C 10 1.315496( 10) 5 74.034( 24) 4 -52.592( 37) 0 12 12 H 10 1.074141( 11) 5 81.540( 25) 4 73.981( 38) 0 13 13 C 11 1.507661( 12) 10 124.859( 26) 5 67.372( 39) 0 14 14 H 11 1.076785( 13) 10 119.698( 27) 5 -110.140( 40) 0 15 15 H 13 1.085501( 14) 11 109.683( 28) 10 -221.540( 41) 0 16 16 H 13 1.084300( 15) 11 110.402( 29) 10 19.957( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085536 3 1 0 1.032950 0.000000 -0.329615 4 6 0 -0.713119 1.228027 -0.506750 5 6 0 -0.312419 1.965947 -1.519601 6 1 0 0.593655 1.749346 -2.053963 7 1 0 -0.875588 2.813508 -1.861602 8 1 0 -1.633780 1.469277 -0.002982 9 1 0 -1.033400 -1.388325 -3.971795 10 6 0 -1.284703 -1.243069 -2.938515 11 6 0 -0.435088 -1.517162 -1.972308 12 1 0 -2.265987 -0.856269 -2.735418 13 6 0 -0.699601 -1.297962 -0.504307 14 1 0 0.544956 -1.892008 -2.214111 15 1 0 -0.323913 -2.142414 0.064967 16 1 0 -1.765421 -1.224010 -0.319199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085536 0.000000 3 H 1.084265 1.752037 0.000000 4 C 1.507774 2.133533 2.142004 0.000000 5 C 2.504344 3.278610 2.662899 1.315656 0.000000 6 H 2.762499 3.642676 2.495309 2.091243 1.073979 7 H 3.485404 4.167505 3.728985 2.091834 1.073538 8 H 2.197276 2.452118 3.062175 1.076848 2.071909 9 H 4.332496 5.345274 4.411658 4.353666 4.217132 10 C 3.439557 4.403256 3.704470 3.513759 3.640939 11 C 2.526080 3.441146 2.674950 3.124295 3.514546 12 H 3.653820 4.524110 4.171818 3.423835 3.641364 13 C 1.558356 2.168351 2.171856 2.526026 3.440034 14 H 2.962931 3.842440 2.714620 3.772592 4.012637 15 H 2.167736 2.395082 2.566458 3.440670 4.403364 16 H 2.171820 2.566747 3.054372 2.674884 3.705132 6 7 8 9 10 6 H 0.000000 7 H 1.824313 0.000000 8 H 3.040794 2.415840 0.000000 9 H 4.021239 4.704595 4.927253 0.000000 10 C 3.642143 4.216981 4.011986 1.073276 0.000000 11 C 3.425646 4.354422 3.772788 2.091059 1.315496 12 H 3.928251 4.020450 3.643357 1.825098 1.074141 13 C 3.655138 4.333291 2.963382 3.484690 2.504142 14 H 3.645199 4.927889 4.575394 2.415441 2.072085 15 H 4.525217 5.345762 3.842484 4.167429 3.279152 16 H 4.173188 4.412750 2.714981 3.728849 2.663132 11 12 13 14 15 11 C 0.000000 12 H 2.090767 0.000000 13 C 1.507661 2.761614 0.000000 14 H 1.076785 3.040710 2.196644 0.000000 15 H 2.133960 3.642523 1.085501 2.451904 0.000000 16 H 2.142077 2.494777 1.084300 3.061823 1.751855 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6979 H2-C1-C4=109.6389 H3-C1-C4=110.3898 C1-C4-C5=124.8552 C4-C5-H6=121.7941 C4-C5-H7=121.8903 H6-C5-H7=116.3144 C1-C4-H8=115.4422 C5-C4-H8=119.6618 C4-C5-H9= 87.1034 H6-C5-H9= 72.2118 H7-C5-H9=110.6729 C4-C5-C10= 73.999 H6-C5-C10= 81.5837 H7-C5-C10=115.5694 H9-C5-C10= 13.2698 C5-C10-C11= 74.0341 C5-C10-H12= 81.5404 C11-C10-H12=121.7473 C10-C11-C13=124.8587 C10-C11-H14=119.6977 C13-C11-H14=115.4009 C11-C13-H15=109.6828 C11-C13-H16=110.4016 H15-C13-H16=107.6815 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737205 1.130658 -0.251209 2 1 0 -1.197351 2.078272 0.010862 3 1 0 -0.746320 1.047615 -1.332251 4 6 0 -1.517723 -0.000420 0.369143 5 6 0 -1.805955 -1.134111 -0.233035 6 1 0 -1.516318 -1.324479 -1.249549 7 1 0 -2.337710 -1.922063 0.265815 8 1 0 -1.814330 0.149363 1.393444 9 1 0 2.336708 -1.922431 -0.266187 10 6 0 1.805037 -1.134981 0.232982 11 6 0 1.518141 -0.000994 -0.368928 12 1 0 1.514468 -1.324560 1.249549 13 6 0 0.737981 1.130364 0.251088 14 1 0 1.814607 0.149222 -1.393138 15 1 0 1.197631 2.078175 -0.010998 16 1 0 0.746960 1.047784 1.332201 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0348133 2.6634404 1.9710877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7764298658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690429872 A.U. after 8 cycles Convg = 0.8664D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208424 0.000371973 -0.000209845 2 1 -0.000016437 -0.000044796 -0.000026705 3 1 0.000007371 -0.000024737 -0.000018260 4 6 -0.000009920 0.000318373 -0.000098149 5 6 0.000365180 0.000775923 0.000662752 6 1 0.000057415 0.000068216 0.000091781 7 1 0.000017327 0.000090259 0.000169730 8 1 -0.000033764 -0.000087594 -0.000033827 9 1 -0.000056005 -0.000129993 -0.000189942 10 6 -0.000419708 -0.001065204 0.000046086 11 6 0.000148494 -0.000091455 -0.000019321 12 1 0.000064514 -0.000162879 -0.000156247 13 6 -0.000400344 -0.000042475 -0.000073152 14 1 0.000046554 0.000031183 -0.000061192 15 1 0.000017028 -0.000045341 -0.000073188 16 1 0.000003871 0.000038548 -0.000010521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065204 RMS 0.000258913 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000027( 1) 3 H 1 0.000013( 2) 2 0.000034( 16) 4 C 1 -0.000238( 3) 3 0.000021( 17) 2 0.000087( 30) 0 5 C 4 -0.000644( 4) 1 -0.001108( 18) 3 0.000022( 31) 0 6 H 5 -0.000011( 5) 4 -0.000022( 19) 1 -0.000219( 32) 0 7 H 5 0.000008( 6) 4 -0.000189( 20) 1 0.000291( 33) 0 8 H 4 -0.000007( 7) 1 -0.000093( 21) 5 -0.000163( 34) 0 9 H 5 0.000223( 8) 4 0.000539( 22) 1 0.000321( 35) 0 10 C 5 0.001458( 9) 4 -0.000810( 23) 1 -0.000013( 36) 0 11 C 10 -0.000271( 10) 5 0.000456( 24) 4 0.000703( 37) 0 12 H 10 -0.000147( 11) 5 0.000340( 25) 4 0.000148( 38) 0 13 C 11 -0.000093( 12) 10 -0.000921( 26) 5 0.000441( 39) 0 14 H 11 0.000045( 13) 10 -0.000103( 27) 5 0.000085( 40) 0 15 H 13 0.000003( 14) 11 -0.000178( 28) 10 -0.000024( 41) 0 16 H 13 -0.000003( 15) 11 -0.000009( 29) 10 -0.000076( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001458473 RMS 0.000413579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 97 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35621 B2 0.00467 0.37009 B3 0.00542 0.00720 0.46057 B4 0.00668 -0.00948 0.10256 0.82609 B5 -0.00346 -0.00017 -0.00232 -0.00356 0.39681 B6 -0.00150 -0.00024 0.00444 0.00893 0.00376 B7 -0.00051 -0.00107 0.00462 0.00465 -0.00066 B8 0.00488 0.00005 0.00382 -0.00807 0.00000 B9 0.01160 0.01506 -0.05635 -0.06779 -0.00166 B10 -0.00866 -0.00122 -0.03347 -0.01937 0.00197 B11 -0.00597 0.00261 0.00114 0.00756 -0.00303 B12 -0.01805 0.00412 0.03849 -0.02084 0.00225 B13 0.00053 -0.00055 -0.00491 -0.00124 0.00016 B14 0.00495 0.00340 -0.00954 -0.00256 -0.00198 B15 0.00139 -0.00042 0.00705 -0.00324 0.00093 A1 0.00503 0.02360 -0.04036 -0.04056 0.00163 A2 -0.01210 0.00831 0.00680 0.00629 0.00120 A3 0.03353 -0.02992 0.12370 0.29714 -0.02199 A4 -0.00215 0.00035 -0.01366 0.01584 0.00725 A5 0.00462 -0.00077 0.01080 0.02664 -0.01922 A6 -0.00242 0.00495 0.03724 -0.04274 -0.00419 A7 0.03455 0.02323 -0.03834 -0.08862 0.00808 A8 0.00330 -0.00538 -0.05274 0.07430 0.01218 A9 0.00803 0.03324 -0.38388 -0.44108 0.02739 A10 0.00460 0.00366 0.02121 0.00706 -0.00155 A11 0.00051 -0.01724 -0.13764 0.00546 -0.00299 A12 -0.01158 -0.00162 -0.00682 -0.01274 -0.00058 A13 -0.00482 -0.00285 0.04188 0.03214 0.00068 A14 0.00800 -0.00096 -0.01217 0.01780 0.00134 D1 0.00117 0.00046 0.02131 -0.05053 -0.00118 D2 -0.01247 0.01345 -0.00623 -0.08433 -0.00103 D3 -0.00347 -0.00159 -0.00770 -0.00156 0.00191 D4 -0.00132 -0.00017 0.00262 0.00390 0.00388 D5 -0.00208 -0.00091 -0.00751 0.00344 0.00355 D6 -0.00754 -0.00459 0.00288 -0.06930 -0.00140 D7 0.02843 0.04601 0.02990 -0.01731 0.00286 D8 -0.03749 0.03994 0.08323 -0.23732 0.01726 D9 0.00391 0.00318 -0.00376 -0.01371 0.00084 D10 -0.00365 0.02818 -0.15655 -0.37823 0.02168 D11 0.00677 -0.00181 0.00335 0.00530 -0.00098 D12 0.00098 0.00141 0.06789 0.04982 0.00210 D13 0.00212 0.00241 0.00679 -0.04277 -0.00003 B6 B7 B8 B9 B10 B6 0.39402 B7 0.00130 0.38861 B8 0.00158 -0.00190 0.18511 B9 0.00020 -0.00036 -0.11524 0.39290 B10 0.00500 0.00365 0.00265 -0.04506 0.81029 B11 -0.00206 -0.00147 0.01374 0.00659 0.00690 B12 0.00244 0.00124 -0.00003 -0.06946 0.09113 B13 0.00045 -0.00141 -0.00155 0.00180 0.00904 B14 -0.00348 0.00014 -0.00015 0.00401 0.01208 B15 -0.00032 0.00043 0.00284 0.00904 -0.00300 A1 -0.00015 0.00158 -0.00290 -0.01550 0.01429 A2 -0.00209 0.00444 -0.00134 -0.00188 0.00853 A3 0.01205 -0.02698 -0.01395 -0.03267 -0.01108 A4 -0.01786 0.00264 -0.00051 -0.00825 -0.00489 A5 0.00313 -0.00155 -0.00272 -0.00308 -0.01175 A6 0.00072 -0.00036 0.00026 0.00922 -0.01081 A7 0.01396 0.00040 1.47343 -0.78941 0.01045 A8 -0.01141 -0.02175 -1.43419 1.73916 -0.30239 A9 0.01133 -0.00288 0.06018 0.95693 0.14581 A10 -0.00160 -0.00129 0.00734 0.02252 0.00676 A11 0.00092 0.00557 0.00065 -0.02620 0.33744 A12 -0.00084 -0.00056 -0.00200 0.01043 0.04991 A13 0.00265 0.00040 -0.00201 -0.03138 -0.02683 A14 0.00043 0.00188 0.00022 -0.01854 0.01633 D1 0.00169 0.00074 0.00778 -0.04231 0.05095 D2 0.00253 0.00108 0.00649 0.00022 0.01264 D3 -0.00053 -0.00250 0.00153 -0.01898 0.00043 D4 0.00156 0.00066 0.00262 0.00767 0.00201 D5 0.00022 0.00219 0.00396 -0.00083 0.00014 D6 0.00608 0.00105 -0.22387 0.15478 0.14771 D7 -0.00138 -0.00205 0.23442 0.39266 -0.42899 D8 0.00488 0.00236 0.04243 0.13211 -0.18973 D9 -0.00218 -0.00065 -0.00916 0.01032 0.04072 D10 0.01122 0.00006 0.05275 0.52752 -0.01913 D11 0.00035 0.00102 0.00913 -0.01257 0.00431 D12 0.00161 0.00118 -0.00121 -0.02815 -0.04816 D13 0.00130 0.00038 -0.00306 0.04727 -0.04128 B11 B12 B13 B14 B15 B11 0.39304 B12 -0.00479 0.42575 B13 0.00011 0.00728 0.38671 B14 0.00169 0.01018 0.00177 0.37246 B15 0.00180 0.00465 -0.00009 0.00520 0.37115 A1 0.00394 0.03016 -0.00238 -0.00169 0.00048 A2 0.00205 -0.01401 -0.00251 -0.00056 0.00049 A3 -0.00218 -0.12192 0.00133 -0.00900 -0.00933 A4 0.00671 0.00768 -0.00136 0.00163 -0.00096 A5 0.00639 -0.00373 -0.00279 0.00437 0.00297 A6 0.00127 -0.00238 -0.00063 -0.00160 0.00256 A7 0.08456 -0.02545 0.03078 0.00806 0.00563 A8 -0.08076 -0.31450 -0.01699 -0.02374 0.02484 A9 0.00323 -0.07014 0.00093 0.03749 0.01265 A10 0.00401 -0.00500 -0.00392 0.00213 0.00339 A11 -0.01013 0.05904 -0.02540 0.02590 -0.03288 A12 -0.00314 -0.03058 0.00324 0.00053 -0.00442 A13 -0.00852 0.04609 0.00046 0.00267 -0.01118 A14 0.00370 0.03919 0.00541 -0.00684 -0.00180 D1 0.00125 0.06330 0.00119 0.00027 0.00129 D2 0.00407 0.07306 0.00176 -0.00345 0.00354 D3 -0.00167 0.00649 0.00323 -0.00275 -0.00150 D4 -0.00050 0.00540 -0.00242 -0.00678 -0.00044 D5 0.00136 0.00158 0.00056 -0.00477 -0.00114 D6 -0.06644 0.06456 0.00029 0.00215 0.00994 D7 0.07661 -0.19804 0.00658 -0.00043 0.01860 D8 -0.03005 0.10543 0.00597 -0.00900 0.03006 D9 0.01451 0.00472 0.00318 0.00473 0.00400 D10 -0.00097 0.03944 0.01061 0.00072 0.03254 D11 0.00064 0.00502 -0.00453 -0.00430 0.00121 D12 -0.00236 -0.01423 0.00423 0.00355 0.01497 D13 -0.00459 0.00506 -0.00256 -0.01745 -0.00367 A1 A2 A3 A4 A5 A1 0.27003 A2 0.07269 0.30218 A3 -0.13440 0.10094 1.36187 A4 0.00173 0.00266 -0.04204 0.27010 A5 0.00000 -0.00152 0.00921 0.09629 0.26485 A6 0.00355 0.02829 0.14386 -0.01454 0.00549 A7 -0.00387 0.00971 -0.08120 -0.02915 -0.03020 A8 -0.24396 0.00130 0.78645 -0.00907 0.00255 A9 -0.04251 -0.02907 -0.14198 -0.02159 -0.04727 A10 -0.00551 -0.00117 0.03632 -0.00974 0.00675 A11 0.00122 0.07035 0.43070 -0.00109 -0.00450 A12 0.00781 0.00609 -0.01120 0.00097 -0.00065 A13 -0.00900 -0.00976 0.00694 -0.00185 -0.00245 A14 -0.00206 0.00460 0.09027 -0.00371 -0.00046 D1 -0.00183 -0.07077 -0.16523 -0.00582 0.00091 D2 0.08643 -0.05455 -0.35093 -0.00583 0.00341 D3 -0.00575 -0.00813 -0.01855 0.00435 -0.01317 D4 -0.00082 -0.00044 -0.01957 0.02190 -0.00256 D5 -0.00023 0.00040 0.00383 -0.00142 0.00215 D6 0.00739 -0.00587 -0.08550 -0.02581 -0.02347 D7 -0.06486 -0.09818 -0.11403 -0.01882 0.02750 D8 0.07431 -0.14955 -0.92420 0.00158 0.01803 D9 0.00285 0.00841 -0.03595 -0.00037 -0.00230 D10 -0.00345 -0.09292 -0.62626 -0.01227 -0.02156 D11 0.00179 0.00557 0.00162 0.00423 0.00498 D12 -0.00758 -0.00267 0.02570 0.00060 0.00486 D13 0.00121 -0.01187 -0.14240 -0.00128 -0.00316 A6 A7 A8 A9 A10 A6 0.29894 A7 -0.00210 15.93536 A8 0.06365 -15.43328 19.98795 A9 0.01634 0.16488 3.39269 5.33556 A10 0.00366 -0.04262 0.12729 0.13159 0.17019 A11 -0.01789 -0.00210 -0.03813 0.79355 0.02342 A12 -0.00114 -0.00142 0.02933 0.07378 -0.00329 A13 0.00170 -0.02253 -0.04097 -0.28770 -0.00805 A14 -0.00146 0.01205 -0.05000 -0.02570 -0.00479 D1 -0.00756 0.01805 -0.37479 -0.04393 -0.00404 D2 -0.00204 0.04703 -0.41050 0.02236 0.00137 D3 0.00048 -0.00944 0.03098 -0.04085 -0.01117 D4 -0.00574 0.01171 -0.03064 -0.01285 -0.00740 D5 -0.01714 0.01391 0.02289 0.02670 -0.00868 D6 -0.00378 -1.99094 2.15155 0.01233 0.19475 D7 0.01714 2.25857 -0.06207 1.77306 -0.11946 D8 0.02664 0.46452 -0.27720 0.14574 0.00165 D9 -0.00302 -0.04915 0.04424 0.01259 0.05133 D10 0.02256 0.16629 1.70973 2.63757 0.02184 D11 0.00270 -0.08590 0.08505 -0.03050 -0.04320 D12 -0.00058 -0.01869 -0.02519 -0.34266 -0.00009 D13 0.00574 0.01865 0.07403 0.02147 0.01087 A11 A12 A13 A14 D1 A11 1.40691 A12 0.16801 0.30739 A13 -0.09146 0.00137 0.29323 A14 0.09311 -0.02234 0.06498 0.29108 D1 0.01676 -0.00161 0.00064 -0.00638 0.24332 D2 -0.11989 0.00046 -0.00208 -0.01130 0.13054 D3 -0.03017 -0.00019 0.00067 0.00485 0.00535 D4 -0.01289 0.00270 -0.00410 -0.00266 0.00220 D5 0.00579 0.00041 0.00489 -0.00363 0.00542 D6 0.01382 -0.00418 0.02013 -0.01264 -0.01069 D7 -0.56080 0.00955 -0.02532 -0.07696 -0.10483 D8 -0.91615 -0.02824 0.07510 -0.17325 0.07643 D9 -0.01020 0.01702 -0.00391 0.00248 0.00435 D10 -0.18064 0.00550 -0.07807 -0.14615 0.02196 D11 0.00402 0.01391 0.00205 -0.00236 0.00149 D12 -0.16714 -0.00005 0.00701 -0.06787 -0.00575 D13 -0.16090 0.00381 0.06428 -0.00491 0.00076 D2 D3 D4 D5 D6 D2 0.27303 D3 -0.00027 0.10523 D4 -0.01077 -0.00980 0.11730 D5 0.01239 -0.03040 -0.02587 0.11250 D6 0.00757 0.00127 0.01770 -0.00760 4.23089 D7 0.11663 -0.04859 -0.05599 -0.01157 -4.13399 D8 0.32863 -0.00143 0.00296 -0.03161 0.60734 D9 0.00343 0.00213 0.00651 -0.00203 0.43776 D10 0.14284 -0.02274 -0.01681 0.01987 0.14809 D11 -0.00126 -0.00174 -0.00340 0.00010 0.03134 D12 -0.00543 0.00159 0.00683 -0.00443 -0.01449 D13 0.02003 -0.00708 -0.00413 0.00617 0.01632 D7 D8 D9 D10 D11 D7 6.08852 D8 0.44288 1.82884 D9 -0.45111 -0.11590 0.24921 D10 1.22666 1.06529 0.02425 2.25046 D11 -0.02287 0.01023 0.01927 -0.03059 0.10488 D12 0.03128 0.07800 -0.00821 -0.09316 -0.00718 D13 0.12853 0.27525 -0.00605 0.25248 -0.00637 D12 D13 D12 0.22229 D13 -0.08652 0.23118 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 139.55305 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05136 -0.00016 0.00000 -0.00044 -0.00044 2.05092 B2 2.04896 0.00003 0.00000 0.00007 0.00007 2.04903 B3 2.84928 -0.00001 0.00000 -0.00005 -0.00005 2.84923 B4 2.48623 -0.00002 0.00000 -0.00003 -0.00003 2.48620 B5 2.02953 0.00002 0.00000 0.00002 0.00002 2.02955 B6 2.02869 0.00000 0.00000 -0.00002 -0.00002 2.02868 B7 2.03495 -0.00004 0.00000 -0.00009 -0.00009 2.03486 B8 7.96923 0.00009 0.00000 0.00054 0.00054 7.96977 B9 6.88038 0.00001 0.00000 0.00008 0.00008 6.88046 B10 2.48593 0.00000 0.00000 0.00004 0.00004 2.48596 B11 2.02983 0.00001 0.00000 0.00001 0.00000 2.02984 B12 2.84907 0.00000 0.00000 0.00000 -0.00001 2.84906 B13 2.03483 0.00000 0.00000 -0.00001 -0.00001 2.03482 B14 2.05130 0.00002 0.00000 0.00008 0.00008 2.05138 B15 2.04903 0.00001 0.00000 0.00003 0.00003 2.04906 A1 1.87968 0.00002 0.00000 0.00015 0.00015 1.87983 A2 1.92667 0.00002 0.00000 0.00007 0.00008 1.92674 A3 2.17913 -0.00001 0.00000 0.00002 0.00002 2.17915 A4 2.12571 0.00004 0.00000 0.00020 0.00020 2.12591 A5 2.12739 0.00000 0.00000 0.00001 0.00001 2.12740 A6 2.01485 0.00000 0.00000 0.00004 0.00004 2.01488 A7 1.52024 0.00009 0.00000 0.00004 0.00004 1.52029 A8 1.29153 0.00000 0.00000 0.00005 0.00005 1.29158 A9 1.29214 0.00003 0.00000 0.00003 0.00003 1.29216 A10 1.42315 0.00000 0.00000 -0.00016 -0.00016 1.42299 A11 2.17920 -0.00003 0.00000 -0.00004 -0.00004 2.17916 A12 2.08912 -0.00002 0.00000 -0.00014 -0.00014 2.08898 A13 1.91433 -0.00004 0.00000 -0.00021 -0.00021 1.91412 A14 1.92687 0.00003 0.00000 0.00024 0.00024 1.92711 D1 2.08861 0.00003 0.00000 0.00015 0.00015 2.08875 D2 0.34716 0.00001 0.00000 0.00004 0.00004 0.34720 D3 -0.02934 0.00002 0.00000 0.00038 0.00038 -0.02896 D4 3.10529 0.00004 0.00000 0.00036 0.00036 3.10565 D5 3.10075 0.00002 0.00000 0.00038 0.00038 3.10113 D6 1.13946 0.00002 0.00000 -0.00001 -0.00001 1.13945 D7 1.17650 0.00001 0.00000 -0.00002 -0.00002 1.17648 D8 -0.91791 0.00000 0.00000 0.00003 0.00004 -0.91788 D9 1.29122 0.00005 0.00000 0.00032 0.00032 1.29154 D10 1.17586 0.00004 0.00000 0.00005 0.00005 1.17591 D11 -1.92231 -0.00001 0.00000 -0.00013 -0.00013 -1.92245 D12 -3.86661 0.00000 0.00000 0.00014 0.00014 -3.86647 D13 0.34831 -0.00002 0.00000 0.00001 0.00001 0.34832 Item Value Threshold Pt 97 Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in energy=-1.432313D-07 Optimization completed. -- Optimized point # 97 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0853 -DE/DX = 0.0 ! ! B2 1.0843 -DE/DX = 0.0 ! ! B3 1.5077 -DE/DX = -0.0002 ! ! B4 1.3156 -DE/DX = -0.0006 ! ! B5 1.074 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0768 -DE/DX = 0.0 ! ! B8 4.2174 -DE/DX = 0.0002 ! ! B9 3.641 -DE/DX = 0.0015 ! ! B10 1.3155 -DE/DX = -0.0003 ! ! B11 1.0741 -DE/DX = -0.0001 ! ! B12 1.5077 -DE/DX = -0.0001 ! ! B13 1.0768 -DE/DX = 0.0 ! ! B14 1.0855 -DE/DX = 0.0 ! ! B15 1.0843 -DE/DX = 0.0 ! ! A1 107.7065 -DE/DX = 0.0 ! ! A2 110.3942 -DE/DX = 0.0 ! ! A3 124.8563 -DE/DX = -0.0011 ! ! A4 121.8055 -DE/DX = 0.0 ! ! A5 121.8911 -DE/DX = -0.0002 ! ! A6 115.4442 -DE/DX = -0.0001 ! ! A7 87.106 -DE/DX = 0.0005 ! ! A8 74.002 -DE/DX = -0.0008 ! ! A9 74.0355 -DE/DX = 0.0005 ! ! A10 81.5311 -DE/DX = 0.0003 ! ! A11 124.8565 -DE/DX = -0.0009 ! ! A12 119.6897 -DE/DX = -0.0001 ! ! A13 109.6709 -DE/DX = -0.0002 ! ! A14 110.4151 -DE/DX = 0.0 ! ! D1 119.6767 -DE/DX = 0.0001 ! ! D2 19.8931 -DE/DX = 0.0 ! ! D3 -1.6594 -DE/DX = -0.0002 ! ! D4 177.9406 -DE/DX = 0.0003 ! ! D5 177.6818 -DE/DX = -0.0002 ! ! D6 65.2855 -DE/DX = 0.0003 ! ! D7 67.4074 -DE/DX = 0.0 ! ! D8 -52.5905 -DE/DX = 0.0007 ! ! D9 73.9995 -DE/DX = 0.0001 ! ! D10 67.3746 -DE/DX = 0.0004 ! ! D11 -110.148 -DE/DX = 0.0001 ! ! D12 -221.5326 -DE/DX = 0.0 ! ! D13 19.9573 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.07631 NET REACTION COORDINATE UP TO THIS POINT = 9.58434 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.084352( 1) 3 3 H 1 1.083595( 2) 2 107.871( 16) 4 4 C 1 1.507867( 3) 3 110.656( 17) 2 120.136( 30) 0 5 5 C 4 1.314208( 4) 1 124.819( 18) 3 19.417( 31) 0 6 6 H 5 1.074316( 5) 4 121.704( 19) 1 -1.447( 32) 0 7 7 H 5 1.072772( 6) 4 121.544( 20) 1 178.400( 33) 0 8 8 H 4 1.076013( 7) 1 115.206( 21) 5 177.600( 34) 0 9 9 H 5 4.242322( 8) 4 86.928( 22) 1 65.553( 35) 0 10 10 C 5 3.654721( 9) 4 73.723( 23) 1 67.614( 36) 0 11 11 C 10 1.316302( 10) 5 73.751( 24) 4 -52.819( 37) 0 12 12 H 10 1.062511( 11) 5 81.881( 25) 4 74.414( 38) 0 13 13 C 11 1.507993( 12) 10 124.691( 26) 5 67.639( 39) 0 14 14 H 11 1.079205( 13) 10 119.509( 27) 5 -110.105( 40) 0 15 15 H 13 1.086758( 14) 11 109.210( 28) 10 -221.816( 41) 0 16 16 H 13 1.081599( 15) 11 110.600( 29) 10 19.346( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084352 3 1 0 1.031309 0.000000 -0.332534 4 6 0 -0.723628 1.220222 -0.510963 5 6 0 -0.328053 1.957825 -1.524179 6 1 0 0.579491 1.743983 -2.057837 7 1 0 -0.898172 2.802238 -1.859991 8 1 0 -1.646381 1.450096 -0.007488 9 1 0 -1.041935 -1.430689 -3.974820 10 6 0 -1.289349 -1.277514 -2.926133 11 6 0 -0.431606 -1.534406 -1.961285 12 1 0 -2.264410 -0.900966 -2.735354 13 6 0 -0.697131 -1.308393 -0.494160 14 1 0 0.552539 -1.901688 -2.208769 15 1 0 -0.310143 -2.150663 0.073171 16 1 0 -1.759895 -1.236765 -0.306392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084352 0.000000 3 H 1.083595 1.752474 0.000000 4 C 1.507867 2.134856 2.144897 0.000000 5 C 2.502762 3.277976 2.664763 1.314208 0.000000 6 H 2.758982 3.640142 2.494451 2.089321 1.074316 7 H 3.481209 4.162740 3.729418 2.086412 1.072772 8 H 2.193947 2.450604 3.062427 1.076013 2.072711 9 H 4.351056 5.359824 4.428482 4.373437 4.242322 10 C 3.443359 4.402096 3.707324 3.520195 3.654721 11 C 2.527316 3.437526 2.673453 3.126769 3.521003 12 H 3.663530 4.530943 4.176967 3.438221 3.659114 13 C 1.562715 2.165544 2.173826 2.528810 3.444610 14 H 2.966543 3.842702 2.714018 3.775906 4.017455 15 H 2.174142 2.396670 2.566991 3.446019 4.408120 16 H 2.172716 2.561442 3.053047 2.674413 3.706559 6 7 8 9 10 6 H 0.000000 7 H 1.828260 0.000000 8 H 3.040527 2.412441 0.000000 9 H 4.047516 4.734008 4.940040 0.000000 10 C 3.657314 4.234862 4.010713 1.088310 0.000000 11 C 3.432124 4.362846 3.768323 2.106557 1.316302 12 H 3.942406 4.043092 3.653862 1.819705 1.062511 13 C 3.659488 4.336266 2.957564 3.499834 2.503232 14 H 3.648894 4.934889 4.573330 2.425515 2.072861 15 H 4.527793 5.349217 3.841550 4.176136 3.273692 16 H 4.174344 4.412457 2.705818 3.743052 2.661977 11 12 13 14 15 11 C 0.000000 12 H 2.087966 0.000000 13 C 1.507993 2.765016 0.000000 14 H 1.079205 3.035447 2.203079 0.000000 15 H 2.129210 3.642625 1.086758 2.452235 0.000000 16 H 2.142806 2.503428 1.081599 3.067330 1.755295 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.8713 H2-C1-C4=109.8077 H3-C1-C4=110.6559 C1-C4-C5=124.8194 C4-C5-H6=121.7039 C4-C5-H7=121.5441 H6-C5-H7=116.7518 C1-C4-H8=115.2058 C5-C4-H8=119.9317 C4-C5-H9= 86.9284 H6-C5-H9= 72.3149 H7-C5-H9=111.0055 C4-C5-C10= 73.7234 H6-C5-C10= 81.6881 H7-C5-C10=115.909 H9-C5-C10= 13.3597 C5-C10-C11= 73.7512 C5-C10-H12= 81.8813 C11-C10-H12=122.3812 C10-C11-C13=124.6907 C10-C11-H14=119.509 C13-C11-H14=115.765 C11-C13-H15=109.2101 C11-C13-H16=110.5996 H15-C13-H16=108.0949 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740672 1.128173 0.252060 2 1 0 1.194940 2.076482 -0.012834 3 1 0 0.746334 1.047053 1.332599 4 6 0 1.519519 -0.003045 -0.370357 5 6 0 1.812341 -1.133456 0.232611 6 1 0 1.524517 -1.321484 1.250432 7 1 0 2.349016 -1.914828 -0.269660 8 1 0 1.806943 0.148436 -1.396147 9 1 0 -2.354397 -1.929931 0.267475 10 6 0 -1.812440 -1.130557 -0.234226 11 6 0 -1.518114 0.000747 0.370897 12 1 0 -1.531791 -1.327753 -1.239850 13 6 0 -0.738065 1.130311 -0.253323 14 1 0 -1.812929 0.146119 1.398824 15 1 0 -1.201570 2.075976 0.014863 16 1 0 -0.744540 1.046896 -1.331681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0433911 2.6499782 1.9658552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6284449826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690162450 A.U. after 13 cycles Convg = 0.5263D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001505430 -0.002470606 -0.000863996 2 1 0.000341207 0.000742515 0.000803803 3 1 0.000301499 0.000348220 -0.000090754 4 6 0.000570201 -0.002167473 0.001546922 5 6 0.000689942 0.001462402 0.000243276 6 1 -0.000277929 0.000682925 0.000049025 7 1 0.000160786 0.000457861 -0.000972715 8 1 -0.000432143 0.000668100 0.000128069 9 1 -0.001187573 0.001009608 0.010233228 10 6 0.009796684 -0.005270399 -0.012382065 11 6 -0.000559796 -0.000237577 -0.002383200 12 1 -0.007960424 0.002803578 0.002837776 13 6 0.004076422 0.000581562 -0.000933231 14 1 -0.001573032 0.000618492 0.001094634 15 1 -0.000813732 0.001110837 0.000470599 16 1 -0.001626682 -0.000340047 0.000218630 ------------------------------------------------------------------- Cartesian Forces: Max 0.012382065 RMS 0.003289737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000804( 1) 3 H 1 0.000315( 2) 2 -0.000699( 16) 4 C 1 0.000651( 3) 3 -0.000558( 17) 2 -0.001448( 30) 0 5 C 4 0.003009( 4) 1 0.002789( 18) 3 -0.000951( 31) 0 6 H 5 -0.000395( 5) 4 0.001120( 19) 1 -0.000505( 32) 0 7 H 5 0.000579( 6) 4 0.001789( 20) 1 -0.000447( 33) 0 8 H 4 0.000573( 7) 1 0.001035( 21) 5 0.000458( 34) 0 9 H 5 -0.006518( 8) 4 -0.064464( 22) 1 -0.000569( 35) 0 10 C 5 0.004546( 9) 4 0.061894( 23) 1 -0.001566( 36) 0 11 C 10 -0.001785( 10) 5 -0.007324( 24) 4 -0.001351( 37) 0 12 H 10 0.008808( 11) 5 -0.000472( 25) 4 -0.002545( 38) 0 13 C 11 -0.000323( 12) 10 0.000855( 26) 5 -0.004976( 39) 0 14 H 11 -0.001896( 13) 10 0.001384( 27) 5 -0.000010( 40) 0 15 H 13 -0.000905( 14) 11 0.002317( 28) 10 -0.000310( 41) 0 16 H 13 0.001614( 15) 11 -0.000261( 29) 10 0.000831( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.064464376 RMS 0.014028022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 98 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35621 B2 0.00467 0.37009 B3 0.00542 0.00720 0.46057 B4 0.00668 -0.00948 0.10256 0.82609 B5 -0.00346 -0.00017 -0.00232 -0.00356 0.39681 B6 -0.00150 -0.00024 0.00444 0.00893 0.00376 B7 -0.00051 -0.00107 0.00462 0.00465 -0.00066 B8 0.00488 0.00005 0.00382 -0.00807 0.00000 B9 0.01160 0.01506 -0.05635 -0.06779 -0.00166 B10 -0.00866 -0.00122 -0.03347 -0.01937 0.00197 B11 -0.00597 0.00261 0.00114 0.00756 -0.00303 B12 -0.01805 0.00412 0.03849 -0.02084 0.00225 B13 0.00053 -0.00055 -0.00491 -0.00124 0.00016 B14 0.00495 0.00340 -0.00954 -0.00256 -0.00198 B15 0.00139 -0.00042 0.00705 -0.00324 0.00093 A1 0.00503 0.02360 -0.04036 -0.04056 0.00163 A2 -0.01210 0.00831 0.00680 0.00629 0.00120 A3 0.03353 -0.02992 0.12370 0.29714 -0.02199 A4 -0.00215 0.00035 -0.01366 0.01584 0.00725 A5 0.00462 -0.00077 0.01080 0.02664 -0.01922 A6 -0.00242 0.00495 0.03724 -0.04274 -0.00419 A7 0.03455 0.02323 -0.03834 -0.08862 0.00808 A8 0.00330 -0.00538 -0.05274 0.07430 0.01218 A9 0.00803 0.03324 -0.38388 -0.44108 0.02739 A10 0.00460 0.00366 0.02121 0.00706 -0.00155 A11 0.00051 -0.01724 -0.13764 0.00546 -0.00299 A12 -0.01158 -0.00162 -0.00682 -0.01274 -0.00058 A13 -0.00482 -0.00285 0.04188 0.03214 0.00068 A14 0.00800 -0.00096 -0.01217 0.01780 0.00134 D1 0.00117 0.00046 0.02131 -0.05053 -0.00118 D2 -0.01247 0.01345 -0.00623 -0.08433 -0.00103 D3 -0.00347 -0.00159 -0.00770 -0.00156 0.00191 D4 -0.00132 -0.00017 0.00262 0.00390 0.00388 D5 -0.00208 -0.00091 -0.00751 0.00344 0.00355 D6 -0.00754 -0.00459 0.00288 -0.06930 -0.00140 D7 0.02843 0.04601 0.02990 -0.01731 0.00286 D8 -0.03749 0.03994 0.08323 -0.23732 0.01726 D9 0.00391 0.00318 -0.00376 -0.01371 0.00084 D10 -0.00365 0.02818 -0.15655 -0.37823 0.02168 D11 0.00677 -0.00181 0.00335 0.00530 -0.00098 D12 0.00098 0.00141 0.06789 0.04982 0.00210 D13 0.00212 0.00241 0.00679 -0.04277 -0.00003 B6 B7 B8 B9 B10 B6 0.39402 B7 0.00130 0.38861 B8 0.00158 -0.00190 0.18511 B9 0.00020 -0.00036 -0.11524 0.39290 B10 0.00500 0.00365 0.00265 -0.04506 0.81029 B11 -0.00206 -0.00147 0.01374 0.00659 0.00690 B12 0.00244 0.00124 -0.00003 -0.06946 0.09113 B13 0.00045 -0.00141 -0.00155 0.00180 0.00904 B14 -0.00348 0.00014 -0.00015 0.00401 0.01208 B15 -0.00032 0.00043 0.00284 0.00904 -0.00300 A1 -0.00015 0.00158 -0.00290 -0.01550 0.01429 A2 -0.00209 0.00444 -0.00134 -0.00188 0.00853 A3 0.01205 -0.02698 -0.01395 -0.03267 -0.01108 A4 -0.01786 0.00264 -0.00051 -0.00825 -0.00489 A5 0.00313 -0.00155 -0.00272 -0.00308 -0.01175 A6 0.00072 -0.00036 0.00026 0.00922 -0.01081 A7 0.01396 0.00040 1.47343 -0.78941 0.01045 A8 -0.01141 -0.02175 -1.43419 1.73916 -0.30239 A9 0.01133 -0.00288 0.06018 0.95693 0.14581 A10 -0.00160 -0.00129 0.00734 0.02252 0.00676 A11 0.00092 0.00557 0.00065 -0.02620 0.33744 A12 -0.00084 -0.00056 -0.00200 0.01043 0.04991 A13 0.00265 0.00040 -0.00201 -0.03138 -0.02683 A14 0.00043 0.00188 0.00022 -0.01854 0.01633 D1 0.00169 0.00074 0.00778 -0.04231 0.05095 D2 0.00253 0.00108 0.00649 0.00022 0.01264 D3 -0.00053 -0.00250 0.00153 -0.01898 0.00043 D4 0.00156 0.00066 0.00262 0.00767 0.00201 D5 0.00022 0.00219 0.00396 -0.00083 0.00014 D6 0.00608 0.00105 -0.22387 0.15478 0.14771 D7 -0.00138 -0.00205 0.23442 0.39266 -0.42899 D8 0.00488 0.00236 0.04243 0.13211 -0.18973 D9 -0.00218 -0.00065 -0.00916 0.01032 0.04072 D10 0.01122 0.00006 0.05275 0.52752 -0.01913 D11 0.00035 0.00102 0.00913 -0.01257 0.00431 D12 0.00161 0.00118 -0.00121 -0.02815 -0.04816 D13 0.00130 0.00038 -0.00306 0.04727 -0.04128 B11 B12 B13 B14 B15 B11 0.39304 B12 -0.00479 0.42575 B13 0.00011 0.00728 0.38671 B14 0.00169 0.01018 0.00177 0.37246 B15 0.00180 0.00465 -0.00009 0.00520 0.37115 A1 0.00394 0.03016 -0.00238 -0.00169 0.00048 A2 0.00205 -0.01401 -0.00251 -0.00056 0.00049 A3 -0.00218 -0.12192 0.00133 -0.00900 -0.00933 A4 0.00671 0.00768 -0.00136 0.00163 -0.00096 A5 0.00639 -0.00373 -0.00279 0.00437 0.00297 A6 0.00127 -0.00238 -0.00063 -0.00160 0.00256 A7 0.08456 -0.02545 0.03078 0.00806 0.00563 A8 -0.08076 -0.31450 -0.01699 -0.02374 0.02484 A9 0.00323 -0.07014 0.00093 0.03749 0.01265 A10 0.00401 -0.00500 -0.00392 0.00213 0.00339 A11 -0.01013 0.05904 -0.02540 0.02590 -0.03288 A12 -0.00314 -0.03058 0.00324 0.00053 -0.00442 A13 -0.00852 0.04609 0.00046 0.00267 -0.01118 A14 0.00370 0.03919 0.00541 -0.00684 -0.00180 D1 0.00125 0.06330 0.00119 0.00027 0.00129 D2 0.00407 0.07306 0.00176 -0.00345 0.00354 D3 -0.00167 0.00649 0.00323 -0.00275 -0.00150 D4 -0.00050 0.00540 -0.00242 -0.00678 -0.00044 D5 0.00136 0.00158 0.00056 -0.00477 -0.00114 D6 -0.06644 0.06456 0.00029 0.00215 0.00994 D7 0.07661 -0.19804 0.00658 -0.00043 0.01860 D8 -0.03005 0.10543 0.00597 -0.00900 0.03006 D9 0.01451 0.00472 0.00318 0.00473 0.00400 D10 -0.00097 0.03944 0.01061 0.00072 0.03254 D11 0.00064 0.00502 -0.00453 -0.00430 0.00121 D12 -0.00236 -0.01423 0.00423 0.00355 0.01497 D13 -0.00459 0.00506 -0.00256 -0.01745 -0.00367 A1 A2 A3 A4 A5 A1 0.27003 A2 0.07269 0.30218 A3 -0.13440 0.10094 1.36187 A4 0.00173 0.00266 -0.04204 0.27010 A5 0.00000 -0.00152 0.00921 0.09629 0.26485 A6 0.00355 0.02829 0.14386 -0.01454 0.00549 A7 -0.00387 0.00971 -0.08120 -0.02915 -0.03020 A8 -0.24396 0.00130 0.78645 -0.00907 0.00255 A9 -0.04251 -0.02907 -0.14198 -0.02159 -0.04727 A10 -0.00551 -0.00117 0.03632 -0.00974 0.00675 A11 0.00122 0.07035 0.43070 -0.00109 -0.00450 A12 0.00781 0.00609 -0.01120 0.00097 -0.00065 A13 -0.00900 -0.00976 0.00694 -0.00185 -0.00245 A14 -0.00206 0.00460 0.09027 -0.00371 -0.00046 D1 -0.00183 -0.07077 -0.16523 -0.00582 0.00091 D2 0.08643 -0.05455 -0.35093 -0.00583 0.00341 D3 -0.00575 -0.00813 -0.01855 0.00435 -0.01317 D4 -0.00082 -0.00044 -0.01957 0.02190 -0.00256 D5 -0.00023 0.00040 0.00383 -0.00142 0.00215 D6 0.00739 -0.00587 -0.08550 -0.02581 -0.02347 D7 -0.06486 -0.09818 -0.11403 -0.01882 0.02750 D8 0.07431 -0.14955 -0.92420 0.00158 0.01803 D9 0.00285 0.00841 -0.03595 -0.00037 -0.00230 D10 -0.00345 -0.09292 -0.62626 -0.01227 -0.02156 D11 0.00179 0.00557 0.00162 0.00423 0.00498 D12 -0.00758 -0.00267 0.02570 0.00060 0.00486 D13 0.00121 -0.01187 -0.14240 -0.00128 -0.00316 A6 A7 A8 A9 A10 A6 0.29894 A7 -0.00210 15.93536 A8 0.06365 -15.43328 19.98795 A9 0.01634 0.16488 3.39269 5.33556 A10 0.00366 -0.04262 0.12729 0.13159 0.17019 A11 -0.01789 -0.00210 -0.03813 0.79355 0.02342 A12 -0.00114 -0.00142 0.02933 0.07378 -0.00329 A13 0.00170 -0.02253 -0.04097 -0.28770 -0.00805 A14 -0.00146 0.01205 -0.05000 -0.02570 -0.00479 D1 -0.00756 0.01805 -0.37479 -0.04393 -0.00404 D2 -0.00204 0.04703 -0.41050 0.02236 0.00137 D3 0.00048 -0.00944 0.03098 -0.04085 -0.01117 D4 -0.00574 0.01171 -0.03064 -0.01285 -0.00740 D5 -0.01714 0.01391 0.02289 0.02670 -0.00868 D6 -0.00378 -1.99094 2.15155 0.01233 0.19475 D7 0.01714 2.25857 -0.06207 1.77306 -0.11946 D8 0.02664 0.46452 -0.27720 0.14574 0.00165 D9 -0.00302 -0.04915 0.04424 0.01259 0.05133 D10 0.02256 0.16629 1.70973 2.63757 0.02184 D11 0.00270 -0.08590 0.08505 -0.03050 -0.04320 D12 -0.00058 -0.01869 -0.02519 -0.34266 -0.00009 D13 0.00574 0.01865 0.07403 0.02147 0.01087 A11 A12 A13 A14 D1 A11 1.40691 A12 0.16801 0.30739 A13 -0.09146 0.00137 0.29323 A14 0.09311 -0.02234 0.06498 0.29108 D1 0.01676 -0.00161 0.00064 -0.00638 0.24332 D2 -0.11989 0.00046 -0.00208 -0.01130 0.13054 D3 -0.03017 -0.00019 0.00067 0.00485 0.00535 D4 -0.01289 0.00270 -0.00410 -0.00266 0.00220 D5 0.00579 0.00041 0.00489 -0.00363 0.00542 D6 0.01382 -0.00418 0.02013 -0.01264 -0.01069 D7 -0.56080 0.00955 -0.02532 -0.07696 -0.10483 D8 -0.91615 -0.02824 0.07510 -0.17325 0.07643 D9 -0.01020 0.01702 -0.00391 0.00248 0.00435 D10 -0.18064 0.00550 -0.07807 -0.14615 0.02196 D11 0.00402 0.01391 0.00205 -0.00236 0.00149 D12 -0.16714 -0.00005 0.00701 -0.06787 -0.00575 D13 -0.16090 0.00381 0.06428 -0.00491 0.00076 D2 D3 D4 D5 D6 D2 0.27303 D3 -0.00027 0.10523 D4 -0.01077 -0.00980 0.11730 D5 0.01239 -0.03040 -0.02587 0.11250 D6 0.00757 0.00127 0.01770 -0.00760 4.23089 D7 0.11663 -0.04859 -0.05599 -0.01157 -4.13399 D8 0.32863 -0.00143 0.00296 -0.03161 0.60734 D9 0.00343 0.00213 0.00651 -0.00203 0.43776 D10 0.14284 -0.02274 -0.01681 0.01987 0.14809 D11 -0.00126 -0.00174 -0.00340 0.00010 0.03134 D12 -0.00543 0.00159 0.00683 -0.00443 -0.01449 D13 0.02003 -0.00708 -0.00413 0.00617 0.01632 D7 D8 D9 D10 D11 D7 6.08852 D8 0.44288 1.82884 D9 -0.45111 -0.11590 0.24921 D10 1.22666 1.06529 0.02425 2.25046 D11 -0.02287 0.01023 0.01927 -0.03059 0.10488 D12 0.03128 0.07800 -0.00821 -0.09316 -0.00718 D13 0.12853 0.27525 -0.00605 0.25248 -0.00637 D12 D13 D12 0.22229 D13 -0.08652 0.23118 ANGLE THETA= 64.21105 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 54 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.04913 0.00072 0.00000 0.00378 0.00378 2.05291 B2 2.04770 0.00033 0.00000 0.00131 0.00131 2.04901 B3 2.84946 -0.00026 0.00000 -0.00046 -0.00046 2.84900 B4 2.48349 -0.00040 0.00000 0.00217 0.00217 2.48567 B5 2.03016 -0.00036 0.00000 -0.00036 -0.00036 2.02980 B6 2.02724 0.00050 0.00000 0.00158 0.00158 2.02883 B7 2.03337 0.00047 0.00000 0.00158 0.00158 2.03495 B8 8.01683 -0.00383 0.00000 -0.01433 -0.01433 8.00250 B9 6.90642 0.00573 0.00000 0.00139 0.00139 6.90781 B10 2.48745 0.00010 0.00000 -0.00140 -0.00140 2.48605 B11 2.00786 0.00816 0.00000 0.02393 0.02393 2.03179 B12 2.84969 0.00029 0.00000 0.00001 0.00001 2.84970 B13 2.03940 -0.00159 0.00000 -0.00431 -0.00431 2.03510 B14 2.05368 -0.00075 0.00000 -0.00247 -0.00247 2.05120 B15 2.04393 0.00156 0.00000 0.00511 0.00511 2.04903 A1 1.88271 -0.00013 0.00000 -0.00339 -0.00339 1.87932 A2 1.93131 0.00006 0.00000 -0.00278 -0.00278 1.92853 A3 2.17851 -0.00082 0.00000 0.00133 0.00133 2.17984 A4 2.12413 0.00033 0.00000 0.00128 0.00128 2.12541 A5 2.12134 0.00020 0.00000 0.00443 0.00443 2.12578 A6 2.01072 0.00021 0.00000 0.00287 0.00287 2.01359 A7 1.51719 -0.00760 0.00000 -0.00171 -0.00171 1.51548 A8 1.28672 0.00210 0.00000 0.00126 0.00126 1.28798 A9 1.28720 -0.00127 0.00000 -0.00039 -0.00039 1.28681 A10 1.42910 0.00046 0.00000 -0.00270 -0.00270 1.42640 A11 2.17626 0.00038 0.00000 0.00385 0.00385 2.18012 A12 2.08582 -0.00006 0.00000 0.00331 0.00331 2.08913 A13 1.90607 0.00034 0.00000 0.00731 0.00731 1.91339 A14 1.93033 0.00004 0.00000 -0.00372 -0.00372 1.92661 D1 2.09678 -0.00043 0.00000 -0.00752 -0.00752 2.08925 D2 0.33889 -0.00037 0.00000 0.00467 0.00467 0.34356 D3 -0.02526 -0.00056 0.00000 -0.00266 -0.00266 -0.02792 D4 3.11366 0.00056 0.00000 -0.00393 -0.00393 3.10973 D5 3.09971 -0.00043 0.00000 0.00167 0.00167 3.10138 D6 1.14411 0.00031 0.00000 -0.00435 -0.00435 1.13976 D7 1.18009 -0.00053 0.00000 -0.00293 -0.00293 1.17716 D8 -0.92187 0.00068 0.00000 0.00389 0.00389 -0.91798 D9 1.29877 -0.00099 0.00000 -0.00608 -0.00608 1.29268 D10 1.18052 -0.00015 0.00000 -0.00201 -0.00201 1.17852 D11 -1.92170 0.00022 0.00000 -0.00287 -0.00287 -1.92457 D12 -3.87141 -0.00055 0.00000 -0.00229 -0.00229 -3.87370 D13 0.33766 -0.00016 0.00000 0.00276 0.00276 0.34041 Item Value Threshold Pt 98 Converged? Maximum Force 0.008160 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.023930 0.001800 NO RMS Displacement 0.005396 0.001200 NO Predicted change in energy=-3.034321D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086353( 1) 3 3 H 1 1.084289( 2) 2 107.677( 16) 4 4 C 1 1.507624( 3) 3 110.497( 17) 2 119.705( 30) 0 5 5 C 4 1.315357( 4) 1 124.896( 18) 3 19.684( 31) 0 6 6 H 5 1.074125( 5) 4 121.777( 19) 1 -1.600( 32) 0 7 7 H 5 1.073610( 6) 4 121.798( 20) 1 178.174( 33) 0 8 8 H 4 1.076849( 7) 1 115.370( 21) 5 177.696( 34) 0 9 9 H 5 4.234738( 8) 4 86.830( 22) 1 65.304( 35) 0 10 10 C 5 3.655457( 9) 4 73.796( 23) 1 67.446( 36) 0 11 11 C 10 1.315560( 10) 5 73.729( 24) 4 -52.596( 37) 0 12 12 H 10 1.075174( 11) 5 81.727( 25) 4 74.065( 38) 0 13 13 C 11 1.507999( 12) 10 124.912( 26) 5 67.524( 39) 0 14 14 H 11 1.076927( 13) 10 119.698( 27) 5 -110.270( 40) 0 15 15 H 13 1.085450( 14) 11 109.629( 28) 10 -221.947( 41) 0 16 16 H 13 1.084303( 15) 11 110.386( 29) 10 19.504( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086353 3 1 0 1.033092 0.000000 -0.329249 4 6 0 -0.715466 1.226598 -0.506453 5 6 0 -0.315369 1.967688 -1.516835 6 1 0 0.592004 1.754167 -2.050526 7 1 0 -0.879913 2.816151 -1.854532 8 1 0 -1.637561 1.463600 -0.003287 9 1 0 -1.030263 -1.408319 -3.971323 10 6 0 -1.283055 -1.258143 -2.938089 11 6 0 -0.432444 -1.522199 -1.969877 12 1 0 -2.267758 -0.875438 -2.738347 13 6 0 -0.699265 -1.300464 -0.502328 14 1 0 0.549377 -1.894501 -2.209022 15 1 0 -0.323291 -2.143907 0.068152 16 1 0 -1.765427 -1.226384 -0.319238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086353 0.000000 3 H 1.084289 1.752486 0.000000 4 C 1.507624 2.133885 2.143222 0.000000 5 C 2.504405 3.278391 2.664677 1.315357 0.000000 6 H 2.762649 3.642470 2.496890 2.090926 1.074125 7 H 3.484859 4.165784 3.730520 2.090703 1.073610 8 H 2.196301 2.451743 3.062802 1.076849 2.071985 9 H 4.337765 5.350223 4.416503 4.364311 4.234738 10 C 3.444056 4.407413 3.708572 3.522634 3.655457 11 C 2.526760 3.441605 2.675173 3.126916 3.521118 12 H 3.661647 4.531826 4.179205 3.436498 3.658863 13 C 1.559651 2.168891 2.173068 2.527118 3.443461 14 H 2.961541 3.840631 2.712316 3.773570 4.017886 15 H 2.169217 2.395327 2.567886 3.441552 4.406525 16 H 2.173169 2.568353 3.055458 2.674806 3.706616 6 7 8 9 10 6 H 0.000000 7 H 1.825586 0.000000 8 H 3.040819 2.414649 0.000000 9 H 4.040115 4.727532 4.935791 0.000000 10 C 3.657544 4.235150 4.018286 1.074257 0.000000 11 C 3.433741 4.362891 3.772901 2.091922 1.315560 12 H 3.945397 4.041667 3.653601 1.826358 1.075174 13 C 3.659927 4.336774 2.961333 3.486418 2.505101 14 H 3.652357 4.935461 4.574364 2.416059 2.072269 15 H 4.530071 5.348712 3.840120 4.166324 3.277684 16 H 4.175946 4.413995 2.711492 3.729784 2.663095 11 12 13 14 15 11 C 0.000000 12 H 2.092181 0.000000 13 C 1.507999 2.764163 0.000000 14 H 1.076927 3.042191 2.196540 0.000000 15 H 2.133542 3.642308 1.085450 2.451382 0.000000 16 H 2.142186 2.495514 1.084303 3.062023 1.752620 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6772 H2-C1-C4=109.629 H3-C1-C4=110.4966 C1-C4-C5=124.8955 C4-C5-H6=121.777 C4-C5-H7=121.7981 H6-C5-H7=116.4245 C1-C4-H8=115.3701 C5-C4-H8=119.6949 C4-C5-H9= 86.8304 H6-C5-H9= 72.3109 H7-C5-H9=111.0358 C4-C5-C10= 73.7958 H6-C5-C10= 81.664 H7-C5-C10=115.8432 H9-C5-C10= 13.2038 C5-C10-C11= 73.7288 C5-C10-H12= 81.7267 C11-C10-H12=121.7955 C10-C11-C13=124.9115 C10-C11-H14=119.6985 C13-C11-H14=115.3565 C11-C13-H15=109.6291 C11-C13-H16=110.3864 H15-C13-H16=107.7536 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738562 1.128677 -0.251828 2 1 0 -1.198244 2.077420 0.010356 3 1 0 -0.746876 1.046414 -1.332960 4 6 0 -1.519481 -0.001334 0.369598 5 6 0 -1.812191 -1.133838 -0.232001 6 1 0 -1.524988 -1.324660 -1.249275 7 1 0 -2.347760 -1.918299 0.268423 8 1 0 -1.812672 0.149462 1.394734 9 1 0 2.349160 -1.917944 -0.268704 10 6 0 1.813713 -1.132615 0.231879 11 6 0 1.518723 -0.000586 -0.369942 12 1 0 1.527498 -1.324052 1.250423 13 6 0 0.737478 1.129429 0.251977 14 1 0 1.812714 0.151240 -1.394778 15 1 0 1.197002 2.077486 -0.009227 16 1 0 0.746082 1.044528 1.332916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0434712 2.6503891 1.9656531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6454483226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690471250 A.U. after 12 cycles Convg = 0.9159D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166843 -0.000450571 0.000411857 2 1 0.000015432 0.000074568 -0.000556948 3 1 -0.000083215 0.000063423 -0.000112283 4 6 -0.000058841 -0.000126116 0.000220341 5 6 0.000487090 0.001052340 0.000619326 6 1 -0.000070433 0.000211510 0.000082873 7 1 0.000114760 -0.000037299 -0.000111139 8 1 -0.000002778 0.000040998 -0.000037048 9 1 -0.000174697 0.000029588 0.000517553 10 6 -0.000849949 -0.000835184 -0.000465134 11 6 -0.000004228 -0.000427178 0.000063252 12 1 0.000782059 -0.000429706 -0.000200536 13 6 -0.000013362 0.000627127 -0.000447557 14 1 -0.000014034 0.000179224 -0.000094798 15 1 -0.000024253 0.000007236 0.000030885 16 1 0.000063291 0.000020040 0.000079358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052340 RMS 0.000360226 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000557( 1) 3 H 1 -0.000045( 2) 2 -0.000032( 16) 4 C 1 0.000057( 3) 3 -0.000223( 17) 2 -0.000146( 30) 0 5 C 4 0.000257( 4) 1 -0.000017( 18) 3 -0.000258( 31) 0 6 H 5 -0.000143( 5) 4 0.000261( 19) 1 -0.000242( 32) 0 7 H 5 -0.000055( 6) 4 0.000306( 20) 1 -0.000059( 33) 0 8 H 4 -0.000006( 7) 1 0.000112( 21) 5 -0.000005( 34) 0 9 H 5 -0.000294( 8) 4 -0.003609( 22) 1 0.000775( 35) 0 10 C 5 0.001176( 9) 4 0.002069( 23) 1 -0.001598( 36) 0 11 C 10 -0.000348( 10) 5 -0.002148( 24) 4 -0.000302( 37) 0 12 H 10 -0.000906( 11) 5 0.000246( 25) 4 -0.000027( 38) 0 13 C 11 -0.000237( 12) 10 -0.000681( 26) 5 -0.001618( 39) 0 14 H 11 -0.000054( 13) 10 -0.000207( 27) 5 0.000296( 40) 0 15 H 13 0.000002( 14) 11 0.000076( 28) 10 -0.000030( 41) 0 16 H 13 -0.000047( 15) 11 0.000187( 29) 10 -0.000022( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.003608905 RMS 0.000869152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 98 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.35814 B2 0.00506 0.37015 B3 0.00592 0.00724 0.46052 B4 0.00864 -0.00943 0.10206 0.82243 B5 -0.00353 -0.00014 -0.00219 -0.00279 0.39669 B6 -0.00082 -0.00014 0.00450 0.00897 0.00384 B7 0.00001 -0.00102 0.00460 0.00430 -0.00055 B8 -0.00012 -0.00029 0.00450 -0.00204 -0.00146 B9 0.01445 0.01530 -0.05661 -0.07048 -0.00093 B10 -0.01006 -0.00139 -0.03349 -0.01892 0.00175 B11 0.00379 0.00388 0.00159 0.00581 -0.00166 B12 -0.01790 0.00420 0.03867 -0.01990 0.00213 B13 -0.00105 -0.00069 -0.00478 0.00017 -0.00022 B14 0.00411 0.00331 -0.00953 -0.00212 -0.00214 B15 0.00293 -0.00025 0.00703 -0.00403 0.00122 A1 0.00436 0.02351 -0.04039 -0.04043 0.00154 A2 -0.01218 0.00836 0.00698 0.00736 0.00104 A3 0.03517 -0.03000 0.12291 0.29199 -0.02104 A4 -0.00158 0.00035 -0.01385 0.01452 0.00751 A5 0.00548 -0.00082 0.01037 0.02387 -0.01871 A6 -0.00176 0.00497 0.03708 -0.04394 -0.00393 A7 -0.01528 0.01957 -0.03231 -0.03313 -0.00581 A8 0.05419 -0.00106 -0.05719 0.02720 0.02495 A9 0.00480 0.03332 -0.38258 -0.43239 0.02573 A10 0.00394 0.00358 0.02122 0.00740 -0.00168 A11 0.00143 -0.01728 -0.13805 0.00274 -0.00248 A12 -0.00974 -0.00132 -0.00656 -0.01209 -0.00047 A13 -0.00274 -0.00262 0.04185 0.03106 0.00107 A14 0.00724 -0.00114 -0.01243 0.01666 0.00142 D1 0.00015 0.00040 0.02148 -0.04914 -0.00150 D2 -0.01290 0.01346 -0.00606 -0.08316 -0.00125 D3 -0.00355 -0.00156 -0.00757 -0.00081 0.00179 D4 -0.00138 -0.00010 0.00286 0.00524 0.00367 D5 -0.00155 -0.00082 -0.00744 0.00360 0.00359 D6 -0.01070 -0.00546 0.00141 -0.07614 -0.00075 D7 0.03097 0.04696 0.03184 -0.00751 0.00170 D8 -0.03624 0.04068 0.08497 -0.22809 0.01604 D9 0.00157 0.00292 -0.00373 -0.01248 0.00039 D10 -0.00543 0.02834 -0.15547 -0.37137 0.02046 D11 0.00606 -0.00200 0.00303 0.00380 -0.00084 D12 0.00067 0.00136 0.06785 0.04975 0.00208 D13 0.00281 0.00245 0.00670 -0.04359 0.00017 B6 B7 B8 B9 B10 B6 0.39419 B7 0.00138 0.38861 B8 0.00111 -0.00154 0.17620 B9 0.00056 -0.00045 -0.11164 0.39159 B10 0.00473 0.00357 0.00259 -0.04528 0.81068 B11 0.00002 -0.00063 0.01136 0.00951 0.00369 B12 0.00258 0.00141 -0.00198 -0.06846 0.09076 B13 0.00025 -0.00137 -0.00339 0.00245 0.00919 B14 -0.00363 0.00011 -0.00052 0.00404 0.01226 B15 -0.00004 0.00049 0.00346 0.00900 -0.00334 A1 -0.00029 0.00152 -0.00276 -0.01569 0.01451 A2 -0.00199 0.00460 -0.00340 -0.00086 0.00821 A3 0.01184 -0.02759 -0.00481 -0.03698 -0.01001 A4 -0.01788 0.00250 0.00175 -0.00929 -0.00468 A5 0.00301 -0.00188 0.00221 -0.00541 -0.01117 A6 0.00073 -0.00047 0.00225 0.00834 -0.01066 A7 0.00873 0.00333 1.39384 -0.75818 0.01140 A8 -0.00496 -0.02326 -1.37176 1.71674 -0.30652 A9 0.01157 -0.00190 0.04499 0.96400 0.14418 A10 -0.00171 -0.00131 0.00706 0.02255 0.00690 A11 0.00082 0.00526 0.00544 -0.02845 0.33798 A12 -0.00033 -0.00025 -0.00436 0.01194 0.04898 A13 0.00301 0.00047 -0.00111 -0.03146 -0.02728 A14 0.00012 0.00162 0.00291 -0.02002 0.01700 D1 0.00161 0.00084 0.00564 -0.04141 0.05088 D2 0.00257 0.00121 0.00446 0.00117 0.01242 D3 -0.00046 -0.00239 0.00009 -0.01827 0.00021 D4 0.00170 0.00086 0.00002 0.00897 0.00159 D5 0.00036 0.00227 0.00334 -0.00043 -0.00011 D6 0.00455 -0.00036 -0.20853 0.14650 0.15120 D7 0.00033 -0.00025 0.21361 0.40357 -0.43321 D8 0.00623 0.00393 0.02352 0.14184 -0.19327 D9 -0.00258 -0.00073 -0.01018 0.01042 0.04122 D10 0.01160 0.00092 0.04031 0.53347 -0.02071 D11 0.00002 0.00071 0.01250 -0.01438 0.00508 D12 0.00153 0.00113 -0.00090 -0.02836 -0.04801 D13 0.00137 0.00034 -0.00185 0.04679 -0.04127 B11 B12 B13 B14 B15 B11 0.41840 B12 -0.00241 0.42566 B13 -0.00166 0.00673 0.38640 B14 0.00010 0.00993 0.00177 0.37253 B15 0.00477 0.00510 -0.00010 0.00506 0.37141 A1 0.00223 0.03000 -0.00226 -0.00159 0.00028 A2 0.00402 -0.01418 -0.00306 -0.00079 0.00090 A3 -0.00794 -0.12084 0.00362 -0.00816 -0.01086 A4 0.00567 0.00799 -0.00082 0.00181 -0.00130 A5 0.00322 -0.00315 -0.00156 0.00483 0.00214 A6 0.00074 -0.00206 -0.00017 -0.00146 0.00231 A7 0.05135 -0.04413 0.01501 0.00548 0.00991 A8 -0.02708 -0.29676 -0.00599 -0.02330 0.02446 A9 0.01160 -0.07207 -0.00281 0.03615 0.01505 A10 0.00274 -0.00519 -0.00392 0.00219 0.00329 A11 -0.01299 0.05962 -0.02421 0.02634 -0.03366 A12 0.00364 -0.03027 0.00239 0.00001 -0.00345 A13 -0.00459 0.04669 0.00046 0.00249 -0.01084 A14 -0.00090 0.03919 0.00623 -0.00643 -0.00256 D1 0.00111 0.06288 0.00073 0.00015 0.00149 D2 0.00520 0.07280 0.00126 -0.00363 0.00387 D3 -0.00036 0.00637 0.00285 -0.00291 -0.00121 D4 0.00208 0.00520 -0.00312 -0.00707 0.00010 D5 0.00324 0.00168 0.00033 -0.00491 -0.00088 D6 -0.08992 0.06483 0.00481 0.00436 0.00590 D7 0.10436 -0.19885 0.00065 -0.00320 0.02364 D8 -0.00729 0.10441 0.00070 -0.01137 0.03438 D9 0.01011 0.00404 0.00317 0.00493 0.00363 D10 0.00792 0.03809 0.00745 -0.00049 0.03472 D11 -0.00453 0.00507 -0.00354 -0.00382 0.00032 D12 -0.00342 -0.01429 0.00435 0.00363 0.01483 D13 -0.00424 0.00533 -0.00232 -0.01740 -0.00375 A1 A2 A3 A4 A5 A1 0.27015 A2 0.07255 0.30195 A3 -0.13400 0.10226 1.35506 A4 0.00180 0.00302 -0.04384 0.26963 A5 0.00022 -0.00082 0.00556 0.09532 0.26290 A6 0.00359 0.02864 0.14216 -0.01497 0.00458 A7 -0.00177 -0.00983 0.00428 -0.00820 0.01593 A8 -0.24747 0.01931 0.71069 -0.02726 -0.03840 A9 -0.04310 -0.03137 -0.13031 -0.01853 -0.04101 A10 -0.00543 -0.00135 0.03698 -0.00960 0.00712 A11 0.00142 0.07105 0.42708 -0.00204 -0.00643 A12 0.00735 0.00626 -0.01111 0.00110 -0.00061 A13 -0.00926 -0.00920 0.00486 -0.00232 -0.00358 A14 -0.00174 0.00470 0.08918 -0.00406 -0.00103 D1 -0.00182 -0.07122 -0.16318 -0.00530 0.00202 D2 0.08635 -0.05486 -0.34937 -0.00542 0.00425 D3 -0.00585 -0.00829 -0.01761 0.00461 -0.01267 D4 -0.00100 -0.00072 -0.01792 0.02235 -0.00168 D5 -0.00036 0.00046 0.00382 -0.00139 0.00214 D6 0.00900 -0.00500 -0.09257 -0.02796 -0.02720 D7 -0.06677 -0.09975 -0.10316 -0.01565 0.03327 D8 0.07274 -0.15122 -0.91355 0.00462 0.02371 D9 0.00314 0.00778 -0.03360 0.00015 -0.00102 D10 -0.00407 -0.09461 -0.61733 -0.00988 -0.01678 D11 0.00214 0.00576 0.00008 0.00376 0.00416 D12 -0.00750 -0.00271 0.02574 0.00059 0.00489 D13 0.00119 -0.01159 -0.14364 -0.00159 -0.00383 A6 A7 A8 A9 A10 A6 0.29855 A7 0.01610 15.22987 A8 0.04825 -14.89260 19.60317 A9 0.01922 0.02348 3.51682 5.31560 A10 0.00377 -0.04461 0.12759 0.13054 0.17023 A11 -0.01879 0.04258 -0.07757 0.79974 0.02377 A12 -0.00091 -0.02599 0.05648 0.07329 -0.00371 A13 0.00135 -0.01625 -0.04197 -0.28441 -0.00819 A14 -0.00184 0.03853 -0.07643 -0.02366 -0.00447 D1 -0.00710 -0.00123 -0.35919 -0.04736 -0.00412 D2 -0.00166 0.02807 -0.39384 0.01968 0.00123 D3 0.00074 -0.02307 0.04347 -0.04249 -0.01130 D4 -0.00530 -0.01309 -0.00771 -0.01573 -0.00763 D5 -0.01709 0.00748 0.03010 0.02663 -0.00879 D6 -0.00607 -1.84113 2.00473 0.02532 0.19650 D7 0.02041 2.05736 0.13117 1.75350 -0.12165 D8 0.02972 0.28273 -0.10505 0.12678 -0.00023 D9 -0.00262 -0.05638 0.04553 0.00888 0.05149 D10 0.02484 0.04946 1.81435 2.62218 0.02088 D11 0.00220 -0.05305 0.05283 -0.02766 -0.04281 D12 -0.00061 -0.01536 -0.02902 -0.34268 -0.00003 D13 0.00548 0.02938 0.06565 0.02353 0.01091 A11 A12 A13 A14 D1 A11 1.40499 A12 0.16810 0.30888 A13 -0.09253 0.00266 0.29366 A14 0.09251 -0.02315 0.06396 0.29135 D1 0.01784 -0.00205 0.00092 -0.00582 0.24281 D2 -0.11906 0.00040 -0.00163 -0.01103 0.13007 D3 -0.02967 -0.00009 0.00105 0.00494 0.00503 D4 -0.01201 0.00294 -0.00337 -0.00254 0.00163 D5 0.00580 0.00083 0.00524 -0.00386 0.00530 D6 0.00996 -0.00797 0.01467 -0.01163 -0.00747 D7 -0.55491 0.01352 -0.01850 -0.07749 -0.10926 D8 -0.91041 -0.02534 0.08095 -0.17322 0.07236 D9 -0.00900 0.01558 -0.00439 0.00363 0.00404 D10 -0.17589 0.00568 -0.07509 -0.14489 0.01918 D11 0.00318 0.01307 0.00085 -0.00213 0.00220 D12 -0.16712 -0.00029 0.00682 -0.06773 -0.00570 D13 -0.16155 0.00413 0.06416 -0.00528 0.00105 D2 D3 D4 D5 D6 D2 0.27267 D3 -0.00049 0.10511 D4 -0.01116 -0.01000 0.11695 D5 0.01238 -0.03037 -0.02580 0.11261 D6 0.00931 0.00194 0.01871 -0.00870 4.23371 D7 0.11401 -0.04977 -0.05788 -0.01040 -4.13348 D8 0.32609 -0.00267 0.00093 -0.03074 0.61042 D9 0.00294 0.00169 0.00569 -0.00243 0.44389 D10 0.14078 -0.02396 -0.01892 0.01997 0.15658 D11 -0.00088 -0.00159 -0.00318 -0.00015 0.03199 D12 -0.00543 0.00157 0.00677 -0.00449 -0.01381 D13 0.02031 -0.00688 -0.00377 0.00626 0.01422 D7 D8 D9 D10 D11 D7 6.08258 D8 0.43432 1.81843 D9 -0.45878 -0.12248 0.24975 D10 1.21322 1.05191 0.02088 2.23879 D11 -0.02280 0.01087 0.02062 -0.02874 0.10503 D12 0.03055 0.07744 -0.00799 -0.09326 -0.00704 D13 0.13138 0.27783 -0.00592 0.25417 -0.00684 D12 D13 D12 0.22233 D13 -0.08657 0.23102 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 88.28283 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05291 -0.00058 -0.00008 -0.00179 -0.00186 2.05105 B2 2.04901 -0.00003 -0.00004 -0.00001 -0.00004 2.04897 B3 2.84900 0.00003 0.00001 0.00032 0.00033 2.84932 B4 2.48567 0.00007 -0.00006 0.00031 0.00024 2.48591 B5 2.02980 -0.00013 0.00001 -0.00021 -0.00020 2.02960 B6 2.02883 -0.00008 -0.00004 -0.00014 -0.00018 2.02865 B7 2.03495 -0.00002 -0.00004 -0.00007 -0.00011 2.03484 B8 8.00250 -0.00026 0.00070 -0.00182 -0.00112 8.00138 B9 6.90781 0.00030 0.00023 0.00121 0.00145 6.90926 B10 2.48605 0.00006 0.00004 0.00007 0.00011 2.48616 B11 2.03179 -0.00098 -0.00062 -0.00150 -0.00212 2.02967 B12 2.84970 -0.00005 0.00001 -0.00017 -0.00017 2.84954 B13 2.03510 -0.00005 0.00012 -0.00024 -0.00012 2.03498 B14 2.05120 0.00006 0.00006 0.00002 0.00009 2.05129 B15 2.04903 -0.00006 -0.00014 0.00006 -0.00008 2.04895 A1 1.87932 0.00005 0.00008 0.00070 0.00078 1.88010 A2 1.92853 -0.00013 0.00009 -0.00123 -0.00114 1.92739 A3 2.17984 0.00000 -0.00003 -0.00038 -0.00041 2.17943 A4 2.12541 0.00009 -0.00004 0.00059 0.00055 2.12596 A5 2.12578 0.00015 -0.00014 0.00096 0.00083 2.12661 A6 2.01359 0.00005 -0.00009 0.00078 0.00069 2.01428 A7 1.51548 -0.00041 0.00000 -0.00105 -0.00105 1.51443 A8 1.28798 0.00001 -0.00007 -0.00111 -0.00118 1.28680 A9 1.28681 -0.00010 -0.00004 -0.00011 -0.00015 1.28666 A10 1.42640 0.00004 0.00011 0.00056 0.00067 1.42707 A11 2.18012 -0.00004 -0.00009 -0.00052 -0.00061 2.17950 A12 2.08913 -0.00013 -0.00009 -0.00060 -0.00068 2.08845 A13 1.91339 -0.00003 -0.00020 -0.00032 -0.00052 1.91287 A14 1.92661 0.00013 0.00009 0.00077 0.00086 1.92747 D1 2.08925 -0.00009 0.00021 -0.00024 -0.00003 2.08922 D2 0.34356 -0.00012 -0.00016 -0.00183 -0.00199 0.34156 D3 -0.02792 -0.00002 0.00008 0.00071 0.00079 -0.02714 D4 3.10973 -0.00013 0.00014 -0.00154 -0.00140 3.10833 D5 3.10138 0.00001 -0.00005 0.00050 0.00046 3.10184 D6 1.13976 0.00015 0.00012 0.00188 0.00200 1.14176 D7 1.17716 -0.00009 0.00009 0.00132 0.00141 1.17857 D8 -0.91798 -0.00010 -0.00011 -0.00179 -0.00190 -0.91988 D9 1.29268 0.00001 0.00017 -0.00178 -0.00161 1.29107 D10 1.17852 -0.00012 0.00008 0.00031 0.00039 1.17890 D11 -1.92457 0.00019 0.00006 0.00315 0.00321 -1.92137 D12 -3.87370 -0.00001 -0.00001 0.00057 0.00056 -3.87314 D13 0.34041 0.00006 -0.00015 0.00108 0.00093 0.34134 Item Value Threshold Pt 98 Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.003207 0.001800 NO RMS Displacement 0.001097 0.001200 YES Predicted change in energy=-3.479650D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085367( 1) 3 3 H 1 1.084266( 2) 2 107.722( 16) 4 4 C 1 1.507796( 3) 3 110.431( 17) 2 119.704( 30) 0 5 5 C 4 1.315486( 4) 1 124.872( 18) 3 19.570( 31) 0 6 6 H 5 1.074018( 5) 4 121.809( 19) 1 -1.555( 32) 0 7 7 H 5 1.073513( 6) 4 121.846( 20) 1 178.094( 33) 0 8 8 H 4 1.076792( 7) 1 115.410( 21) 5 177.722( 34) 0 9 9 H 5 4.234145( 8) 4 86.770( 22) 1 65.418( 35) 0 10 10 C 5 3.656223( 9) 4 73.728( 23) 1 67.527( 36) 0 11 11 C 10 1.315618( 10) 5 73.720( 24) 4 -52.705( 37) 0 12 12 H 10 1.074053( 11) 5 81.765( 25) 4 73.973( 38) 0 13 13 C 11 1.507911( 12) 10 124.876( 26) 5 67.546( 39) 0 14 14 H 11 1.076863( 13) 10 119.659( 27) 5 -110.086( 40) 0 15 15 H 13 1.085495( 14) 11 109.599( 28) 10 -221.914( 41) 0 16 16 H 13 1.084259( 15) 11 110.436( 29) 10 19.557( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085367 3 1 0 1.032812 0.000000 -0.330048 4 6 0 -0.714485 1.227284 -0.506692 5 6 0 -0.312287 1.968688 -1.516177 6 1 0 0.595294 1.754982 -2.049227 7 1 0 -0.875796 2.816939 -1.855819 8 1 0 -1.637035 1.465041 -0.004842 9 1 0 -1.034140 -1.405047 -3.970729 10 6 0 -1.285257 -1.256412 -2.937453 11 6 0 -0.433681 -1.521443 -1.970279 12 1 0 -2.268589 -0.873624 -2.737147 13 6 0 -0.699514 -1.299843 -0.502620 14 1 0 0.548308 -1.891764 -2.211520 15 1 0 -0.323028 -2.143644 0.067078 16 1 0 -1.765359 -1.225960 -0.317871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085367 0.000000 3 H 1.084266 1.752170 0.000000 4 C 1.507796 2.133393 2.142540 0.000000 5 C 2.504405 3.277390 2.663067 1.315486 0.000000 6 H 2.762909 3.641430 2.495388 2.091268 1.074018 7 H 3.485144 4.165662 3.729063 2.091213 1.073513 8 H 2.196874 2.452506 3.062710 1.076792 2.071895 9 H 4.337084 5.348618 4.415995 4.362442 4.234145 10 C 3.443702 4.406079 3.708177 3.521807 3.656223 11 C 2.526830 3.440907 2.675023 3.126730 3.521642 12 H 3.660832 4.530047 4.178109 3.435693 3.660140 13 C 1.559339 2.168090 2.172631 2.527174 3.443912 14 H 2.961458 3.840426 2.711725 3.772206 4.015870 15 H 2.168884 2.395093 2.567338 3.441744 4.406596 16 H 2.172674 2.566817 3.054978 2.675517 3.708521 6 7 8 9 10 6 H 0.000000 7 H 1.824627 0.000000 8 H 3.040866 2.415208 0.000000 9 H 4.041412 4.724732 4.932459 0.000000 10 C 3.659769 4.234357 4.016250 1.073691 0.000000 11 C 3.435111 4.362354 3.772280 2.091866 1.315618 12 H 3.947737 4.041889 3.651535 1.824280 1.074053 13 C 3.660666 4.337063 2.961640 3.485803 2.504674 14 H 3.650658 4.932188 4.573105 2.415751 2.071862 15 H 4.530050 5.348876 3.841145 4.165945 3.277236 16 H 4.178072 4.416066 2.712184 3.729628 2.663387 11 12 13 14 15 11 C 0.000000 12 H 2.091565 0.000000 13 C 1.507911 2.763471 0.000000 14 H 1.076863 3.041019 2.197218 0.000000 15 H 2.133120 3.641681 1.085495 2.452484 0.000000 16 H 2.142692 2.496052 1.084259 3.063047 1.752327 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7219 H2-C1-C4=109.6363 H3-C1-C4=110.4311 C1-C4-C5=124.8719 C4-C5-H6=121.8085 C4-C5-H7=121.8457 H6-C5-H7=116.3449 C1-C4-H8=115.4098 C5-C4-H8=119.6797 C4-C5-H9= 86.7704 H6-C5-H9= 72.4105 H7-C5-H9=110.8975 C4-C5-C10= 73.728 H6-C5-C10= 81.7454 H7-C5-C10=115.7418 H9-C5-C10= 13.2062 C5-C10-C11= 73.7203 C5-C10-H12= 81.7651 C11-C10-H12=121.8235 C10-C11-C13=124.8764 C10-C11-H14=119.6593 C13-C11-H14=115.4256 C11-C13-H15=109.5991 C11-C13-H16=110.4357 H15-C13-H16=107.7272 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738064 1.129035 0.251109 2 1 0 1.197010 2.076973 -0.011195 3 1 0 0.747282 1.045806 1.332137 4 6 0 1.518912 -0.001164 -0.370483 5 6 0 1.813308 -1.132722 0.232353 6 1 0 1.527450 -1.323065 1.249982 7 1 0 2.347429 -1.918480 -0.267377 8 1 0 1.810941 0.148260 -1.396092 9 1 0 -2.346985 -1.919328 0.267006 10 6 0 -1.813259 -1.132839 -0.232379 11 6 0 -1.518738 -0.001206 0.370542 12 1 0 -1.527738 -1.323345 -1.250110 13 6 0 -0.738174 1.129291 -0.251143 14 1 0 -1.810608 0.147736 1.396341 15 1 0 -1.197976 2.076869 0.011491 16 1 0 -0.747488 1.046201 -1.332174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0439642 2.6502658 1.9658470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6584566013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690476897 A.U. after 12 cycles Convg = 0.8884D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129057 -0.000213673 -0.000350988 2 1 0.000050839 0.000058529 0.000105940 3 1 -0.000024456 0.000021777 -0.000019687 4 6 0.000062703 0.000013303 0.000062456 5 6 0.000367696 0.000891432 0.000560311 6 1 0.000053708 0.000114548 0.000132470 7 1 0.000017210 0.000058078 0.000025276 8 1 -0.000042572 -0.000008434 -0.000002915 9 1 0.000047171 -0.000086348 0.000128363 10 6 -0.000284412 -0.001010203 -0.000303258 11 6 -0.000181625 -0.000071238 -0.000181955 12 1 -0.000002159 -0.000197504 0.000069083 13 6 0.000073691 0.000363984 -0.000305751 14 1 0.000003194 0.000032802 0.000049779 15 1 -0.000022404 0.000032038 0.000074679 16 1 0.000010476 0.000000909 -0.000043802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010203 RMS 0.000253078 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000106( 1) 3 H 1 -0.000017( 2) 2 -0.000104( 16) 4 C 1 -0.000029( 3) 3 -0.000085( 17) 2 -0.000114( 30) 0 5 C 4 -0.000060( 4) 1 -0.000337( 18) 3 -0.000165( 31) 0 6 H 5 -0.000043( 5) 4 0.000005( 19) 1 -0.000307( 32) 0 7 H 5 0.000029( 6) 4 0.000008( 20) 1 0.000101( 33) 0 8 H 4 0.000033( 7) 1 0.000000( 21) 5 -0.000052( 34) 0 9 H 5 -0.000014( 8) 4 -0.001070( 22) 1 -0.000718( 35) 0 10 C 5 0.001106( 9) 4 -0.000197( 23) 1 0.000256( 36) 0 11 C 10 -0.000447( 10) 5 -0.001607( 24) 4 0.000166( 37) 0 12 H 10 -0.000056( 11) 5 0.000287( 25) 4 -0.000289( 38) 0 13 C 11 -0.000220( 12) 10 -0.000612( 26) 5 -0.001042( 39) 0 14 H 11 -0.000020( 13) 10 0.000098( 27) 5 0.000052( 40) 0 15 H 13 0.000007( 14) 11 0.000172( 28) 10 0.000003( 41) 0 16 H 13 -0.000018( 15) 11 -0.000083( 29) 10 -0.000014( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001607078 RMS 0.000431628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 98 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38262 B2 0.00439 0.36998 B3 0.00602 0.00760 0.45983 B4 0.00219 -0.00867 0.10093 0.82234 B5 -0.00338 -0.00053 -0.00145 -0.00164 0.39589 B6 0.00097 -0.00034 0.00478 0.00894 0.00355 B7 0.00266 -0.00096 0.00436 0.00319 -0.00026 B8 0.00433 -0.00106 0.00577 -0.00120 -0.00278 B9 0.00666 0.01495 -0.05554 -0.06666 -0.00216 B10 -0.01888 -0.00171 -0.03244 -0.01484 0.00052 B11 0.01448 0.00131 0.00599 0.01003 -0.00631 B12 -0.02411 0.00362 0.04008 -0.01595 0.00054 B13 0.00016 -0.00073 -0.00476 -0.00013 -0.00023 B14 0.00707 0.00354 -0.01011 -0.00385 -0.00148 B15 0.00132 -0.00051 0.00759 -0.00268 0.00060 A1 -0.00068 0.02339 -0.03991 -0.03830 0.00097 A2 -0.00882 0.00808 0.00736 0.00706 0.00067 A3 0.01643 -0.03025 0.12429 0.29929 -0.02273 A4 -0.01597 0.00020 -0.01287 0.01998 0.00630 A5 -0.00561 -0.00053 0.01034 0.02682 -0.01880 A6 -0.00905 0.00482 0.03771 -0.04095 -0.00470 A7 0.04949 0.01461 -0.02594 -0.04037 -0.01200 A8 -0.06063 -0.00133 -0.05111 0.06803 0.01715 A9 -0.03372 0.02796 -0.37044 -0.40240 0.01219 A10 0.00824 0.00377 0.02066 0.00532 -0.00102 A11 -0.01495 -0.01891 -0.13414 0.01348 -0.00689 A12 -0.00079 -0.00182 -0.00604 -0.01367 -0.00093 A13 0.00265 -0.00257 0.04149 0.02902 0.00152 A14 -0.00113 -0.00073 -0.01281 0.01832 0.00173 D1 -0.00334 -0.00001 0.02245 -0.04664 -0.00258 D2 -0.01565 0.01285 -0.00476 -0.08033 -0.00268 D3 -0.01208 -0.00199 -0.00632 0.00352 0.00034 D4 0.00053 -0.00059 0.00371 0.00610 0.00277 D5 -0.00694 -0.00108 -0.00669 0.00626 0.00272 D6 -0.06783 -0.00411 0.00159 -0.06041 -0.00155 D7 0.09239 0.04450 0.03358 -0.02130 0.00048 D8 -0.01423 0.04059 0.08406 -0.23550 0.01725 D9 -0.01189 0.00287 -0.00299 -0.00765 -0.00055 D10 -0.02208 0.02464 -0.14756 -0.35413 0.01174 D11 -0.00129 -0.00162 0.00265 0.00518 -0.00051 D12 0.00366 0.00148 0.06749 0.04836 0.00250 D13 0.00237 0.00239 0.00685 -0.04323 0.00001 B6 B7 B8 B9 B10 B6 0.39421 B7 0.00168 0.38881 B8 0.00094 -0.00060 0.17476 B9 -0.00045 -0.00089 -0.11504 0.39233 B10 0.00365 0.00301 -0.00099 -0.04421 0.81213 B11 -0.00094 0.00214 0.00540 -0.00085 -0.00708 B12 0.00156 0.00126 -0.00570 -0.06877 0.09072 B13 0.00033 -0.00124 -0.00319 0.00204 0.00874 B14 -0.00318 0.00022 0.00109 0.00404 0.01213 B15 -0.00039 0.00052 0.00213 0.00861 -0.00366 A1 -0.00085 0.00116 -0.00457 -0.01487 0.01554 A2 -0.00189 0.00509 -0.00344 -0.00251 0.00643 A3 0.00988 -0.02908 -0.01085 -0.03334 -0.00558 A4 -0.01935 0.00132 -0.00275 -0.00636 -0.00114 A5 0.00220 -0.00307 0.00017 -0.00191 -0.00720 A6 -0.00007 -0.00101 -0.00029 0.00959 -0.00909 A7 0.01103 0.01261 1.39456 -0.78851 -0.02163 A8 -0.01597 -0.03327 -1.40450 1.74282 -0.27555 A9 0.00385 -0.00152 0.01570 0.95664 0.13854 A10 -0.00117 -0.00106 0.00890 0.02211 0.00628 A11 -0.00197 0.00496 -0.00475 -0.02958 0.33756 A12 0.00013 0.00090 -0.00361 0.00832 0.04499 A13 0.00356 0.00091 0.00056 -0.03257 -0.02861 A14 -0.00036 0.00058 0.00200 -0.01682 0.02055 D1 0.00096 0.00082 0.00323 -0.04186 0.05059 D2 0.00184 0.00140 0.00159 -0.00004 0.01133 D3 -0.00160 -0.00284 -0.00380 -0.01761 0.00124 D4 0.00151 0.00138 -0.00116 0.00702 -0.00043 D5 -0.00034 0.00197 0.00097 0.00005 0.00061 D6 0.00021 -0.00640 -0.21966 0.16401 0.17112 D7 0.00424 0.00695 0.22209 0.38166 -0.45770 D8 0.00824 0.00594 0.02932 0.13642 -0.19963 D9 -0.00389 -0.00189 -0.01407 0.01344 0.04481 D10 0.00720 0.00207 0.02284 0.52605 -0.02737 D11 -0.00038 -0.00021 0.01179 -0.01149 0.00828 D12 0.00190 0.00132 0.00033 -0.02871 -0.04850 D13 0.00127 0.00034 -0.00221 0.04669 -0.04135 B11 B12 B13 B14 B15 B11 0.39533 B12 -0.01423 0.42423 B13 -0.00121 0.00640 0.38645 B14 0.00515 0.01041 0.00193 0.37238 B15 0.00044 0.00431 -0.00019 0.00536 0.37104 A1 -0.00313 0.03024 -0.00252 -0.00177 0.00020 A2 0.00320 -0.01578 -0.00290 -0.00008 0.00038 A3 -0.02540 -0.11914 0.00267 -0.00917 -0.01084 A4 -0.00723 0.00946 -0.00154 0.00097 -0.00122 A5 -0.00172 -0.00038 -0.00210 0.00350 0.00286 A6 -0.00668 -0.00161 -0.00054 -0.00177 0.00223 A7 0.04088 -0.07329 0.01808 0.01856 0.00058 A8 -0.11891 -0.28136 -0.01174 -0.03156 0.02657 A9 -0.08345 -0.08801 -0.00493 0.04207 0.00736 A10 0.00834 -0.00506 -0.00370 0.00220 0.00349 A11 -0.04547 0.05545 -0.02509 0.02778 -0.03589 A12 0.00449 -0.03354 0.00282 0.00151 -0.00444 A13 0.00020 0.04613 0.00073 0.00281 -0.01088 A14 -0.00240 0.04202 0.00583 -0.00773 -0.00173 D1 -0.00665 0.06172 0.00054 0.00057 0.00090 D2 -0.00431 0.07077 0.00110 -0.00284 0.00296 D3 -0.01228 0.00583 0.00241 -0.00283 -0.00172 D4 -0.00243 0.00296 -0.00304 -0.00612 -0.00073 D5 -0.00401 0.00143 0.00005 -0.00490 -0.00116 D6 -0.11753 0.07843 0.00199 -0.00220 0.00931 D7 0.12176 -0.21752 0.00364 0.00552 0.01837 D8 0.00866 0.10091 0.00180 -0.00956 0.03376 D9 -0.00083 0.00579 0.00249 0.00398 0.00385 D10 -0.05003 0.02565 0.00648 0.00435 0.02919 D11 -0.00553 0.00766 -0.00390 -0.00501 0.00110 D12 0.00026 -0.01427 0.00450 0.00367 0.01494 D13 -0.00540 0.00512 -0.00234 -0.01732 -0.00385 A1 A2 A3 A4 A5 A1 0.27082 A2 0.07160 0.30222 A3 -0.13119 0.09893 1.36630 A4 0.00401 0.00050 -0.03503 0.27652 A5 0.00249 -0.00234 0.01401 0.10181 0.26791 A6 0.00461 0.02729 0.14633 -0.01169 0.00786 A7 -0.01951 -0.00415 -0.05828 -0.05551 -0.01355 A8 -0.22858 0.00013 0.78464 0.03030 0.01342 A9 -0.04407 -0.04311 -0.12699 -0.01452 -0.02387 A10 -0.00589 -0.00045 0.03493 -0.01124 0.00518 A11 0.00191 0.06672 0.43115 0.00156 0.00088 A12 0.00516 0.00723 -0.01898 -0.00489 -0.00468 A13 -0.01009 -0.00826 0.00154 -0.00491 -0.00601 A14 0.00023 0.00373 0.09632 0.00138 0.00277 D1 -0.00181 -0.07221 -0.16259 -0.00473 0.00358 D2 0.08597 -0.05592 -0.35004 -0.00579 0.00546 D3 -0.00502 -0.01014 -0.01382 0.00767 -0.00884 D4 -0.00200 -0.00090 -0.02118 0.01995 -0.00257 D5 0.00019 -0.00069 0.00630 0.00061 0.00456 D6 0.02046 -0.01305 -0.04972 0.00499 -0.00135 D7 -0.08049 -0.09211 -0.15335 -0.05400 0.00543 D8 0.06893 -0.14768 -0.92828 -0.00681 0.01376 D9 0.00534 0.00552 -0.02498 0.00686 0.00506 D10 -0.00640 -0.10108 -0.62154 -0.01218 -0.00944 D11 0.00391 0.00494 0.00645 0.00861 0.00750 D12 -0.00785 -0.00210 0.02425 -0.00060 0.00355 D13 0.00117 -0.01173 -0.14362 -0.00156 -0.00363 A6 A7 A8 A9 A10 A6 0.30007 A7 -0.00911 15.34716 A8 0.07609 -15.25473 20.07910 A9 0.01875 -0.18776 3.57991 5.15558 A10 0.00306 -0.02801 0.11299 0.13425 0.17049 A11 -0.01778 -0.03615 -0.03880 0.75409 0.02428 A12 -0.00404 -0.00659 0.00990 0.05057 -0.00172 A13 0.00011 0.00143 -0.06362 -0.28604 -0.00756 A14 0.00098 0.01938 -0.03391 -0.00441 -0.00623 D1 -0.00701 -0.01919 -0.35216 -0.05944 -0.00390 D2 -0.00211 0.00918 -0.39345 0.00057 0.00187 D3 0.00202 -0.05710 0.07115 -0.05220 -0.01170 D4 -0.00668 -0.01551 -0.02472 -0.03382 -0.00658 D5 -0.01623 -0.01362 0.04802 0.02129 -0.00909 D6 0.01054 -1.99604 2.26870 0.10770 0.18681 D7 0.00067 2.20677 -0.17116 1.63026 -0.10958 D8 0.02413 0.34984 -0.19880 0.11001 0.00280 D9 0.00062 -0.09909 0.10109 0.01580 0.04980 D10 0.02206 -0.06539 1.81622 2.50543 0.02475 D11 0.00473 -0.06941 0.09065 -0.00984 -0.04440 D12 -0.00113 -0.00413 -0.03946 -0.34066 0.00017 D13 0.00546 0.02685 0.06629 0.02152 0.01096 A11 A12 A13 A14 D1 A11 1.39283 A12 0.15932 0.31181 A13 -0.09391 0.00490 0.29464 A14 0.10008 -0.02597 0.06192 0.29405 D1 0.01449 -0.00402 0.00070 -0.00414 0.24191 D2 -0.12481 -0.00153 -0.00151 -0.00945 0.12860 D3 -0.03145 -0.00411 -0.00011 0.00850 0.00441 D4 -0.01818 0.00305 -0.00248 -0.00278 0.00016 D5 0.00494 -0.00168 0.00448 -0.00163 0.00497 D6 0.04575 -0.02915 0.00231 0.00812 0.00009 D7 -0.60462 0.03494 -0.00413 -0.09777 -0.12015 D8 -0.91935 -0.01659 0.08525 -0.18125 0.07064 D9 -0.00461 0.01009 -0.00692 0.00863 0.00482 D10 -0.21103 -0.00600 -0.07431 -0.13526 0.01017 D11 0.01012 0.01063 -0.00097 0.00021 0.00374 D12 -0.16695 0.00106 0.00727 -0.06894 -0.00559 D13 -0.16214 0.00386 0.06415 -0.00505 0.00090 D2 D3 D4 D5 D6 D2 0.27049 D3 -0.00199 0.10566 D4 -0.01298 -0.01225 0.11607 D5 0.01151 -0.02994 -0.02716 0.11294 D6 0.01492 0.02106 0.01374 0.00341 4.36678 D7 0.10429 -0.07396 -0.05490 -0.02559 -4.27775 D8 0.32552 -0.00847 0.00387 -0.03447 0.55965 D9 0.00293 0.00489 0.00366 -0.00036 0.47484 D10 0.12746 -0.03314 -0.02999 0.01469 0.19055 D11 0.00061 0.00162 -0.00333 0.00186 0.04936 D12 -0.00505 0.00123 0.00747 -0.00473 -0.02056 D13 0.02007 -0.00701 -0.00399 0.00618 0.01517 D7 D8 D9 D10 D11 D7 6.23355 D8 0.49173 1.83678 D9 -0.49429 -0.13344 0.25623 D10 1.15424 1.04852 0.02079 2.15750 D11 -0.04049 0.00376 0.02507 -0.01969 0.10706 D12 0.03886 0.07959 -0.00920 -0.09094 -0.00812 D13 0.12993 0.27765 -0.00585 0.25271 -0.00662 D12 D13 D12 0.22249 D13 -0.08654 0.23099 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 134.75649 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 56 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05105 0.00011 -0.00010 0.00028 0.00019 2.05123 B2 2.04897 -0.00002 0.00000 -0.00005 -0.00006 2.04891 B3 2.84932 0.00000 0.00002 -0.00004 -0.00002 2.84930 B4 2.48591 0.00001 0.00001 0.00000 0.00000 2.48591 B5 2.02960 -0.00003 -0.00001 -0.00006 -0.00007 2.02953 B6 2.02865 -0.00001 -0.00001 -0.00002 -0.00003 2.02862 B7 2.03484 0.00002 -0.00001 0.00004 0.00003 2.03488 B8 8.00138 -0.00001 -0.00008 -0.00070 -0.00078 8.00059 B9 6.90926 0.00001 0.00002 -0.00023 -0.00021 6.90905 B10 2.48616 -0.00001 0.00001 -0.00001 -0.00001 2.48615 B11 2.02967 -0.00016 -0.00014 -0.00039 -0.00053 2.02913 B12 2.84954 -0.00003 -0.00001 -0.00013 -0.00014 2.84940 B13 2.03498 0.00001 0.00000 0.00002 0.00002 2.03500 B14 2.05129 0.00005 0.00001 0.00010 0.00011 2.05140 B15 2.04895 -0.00004 -0.00001 -0.00009 -0.00010 2.04885 A1 1.88010 -0.00003 0.00004 -0.00015 -0.00011 1.87999 A2 1.92739 0.00000 -0.00005 0.00007 0.00002 1.92741 A3 2.17943 0.00000 -0.00002 -0.00005 -0.00007 2.17936 A4 2.12596 -0.00006 0.00002 -0.00030 -0.00028 2.12568 A5 2.12661 -0.00002 0.00003 -0.00013 -0.00010 2.12651 A6 2.01428 -0.00003 0.00003 -0.00016 -0.00013 2.01415 A7 1.51443 0.00000 -0.00004 -0.00009 -0.00013 1.51430 A8 1.28680 -0.00006 -0.00005 -0.00015 -0.00020 1.28659 A9 1.28666 -0.00002 0.00000 0.00008 0.00009 1.28675 A10 1.42707 0.00002 0.00003 0.00026 0.00029 1.42736 A11 2.17950 -0.00003 -0.00004 -0.00014 -0.00018 2.17933 A12 2.08845 0.00001 -0.00004 0.00012 0.00009 2.08854 A13 1.91287 0.00001 -0.00004 0.00006 0.00003 1.91289 A14 1.92747 -0.00001 0.00005 -0.00004 0.00000 1.92747 D1 2.08922 -0.00004 0.00001 -0.00013 -0.00012 2.08911 D2 0.34156 -0.00002 -0.00009 -0.00029 -0.00038 0.34118 D3 -0.02714 -0.00004 0.00004 -0.00049 -0.00045 -0.02759 D4 3.10833 -0.00002 -0.00006 -0.00022 -0.00029 3.10805 D5 3.10184 -0.00001 0.00002 -0.00026 -0.00024 3.10160 D6 1.14176 -0.00002 0.00010 0.00011 0.00021 1.14197 D7 1.17857 0.00003 0.00007 0.00015 0.00022 1.17879 D8 -0.91988 -0.00001 -0.00009 0.00000 -0.00010 -0.91998 D9 1.29107 -0.00004 -0.00007 -0.00024 -0.00031 1.29076 D10 1.17890 -0.00003 0.00002 -0.00013 -0.00011 1.17879 D11 -1.92137 -0.00001 0.00016 -0.00003 0.00013 -1.92124 D12 -3.87314 0.00001 0.00004 0.00003 0.00007 -3.87307 D13 0.34134 0.00001 0.00005 0.00000 0.00005 0.34139 Item Value Threshold Pt 98 Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000784 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in energy=-1.788776D-07 Optimization completed. -- Optimized point # 98 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0855 -DE/DX = 0.0001 ! ! B2 1.0842 -DE/DX = 0.0 ! ! B3 1.5078 -DE/DX = 0.0 ! ! B4 1.3155 -DE/DX = -0.0001 ! ! B5 1.074 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0768 -DE/DX = 0.0 ! ! B8 4.2337 -DE/DX = 0.0 ! ! B9 3.6561 -DE/DX = 0.0011 ! ! B10 1.3156 -DE/DX = -0.0004 ! ! B11 1.0738 -DE/DX = -0.0001 ! ! B12 1.5078 -DE/DX = -0.0002 ! ! B13 1.0769 -DE/DX = 0.0 ! ! B14 1.0856 -DE/DX = 0.0 ! ! B15 1.0842 -DE/DX = 0.0 ! ! A1 107.7156 -DE/DX = -0.0001 ! ! A2 110.4325 -DE/DX = -0.0001 ! ! A3 124.868 -DE/DX = -0.0003 ! ! A4 121.7926 -DE/DX = 0.0 ! ! A5 121.8402 -DE/DX = 0.0 ! ! A6 115.4023 -DE/DX = 0.0 ! ! A7 86.7631 -DE/DX = -0.0011 ! ! A8 73.7164 -DE/DX = -0.0002 ! ! A9 73.7253 -DE/DX = -0.0016 ! ! A10 81.7816 -DE/DX = 0.0003 ! ! A11 124.8663 -DE/DX = -0.0006 ! ! A12 119.6643 -DE/DX = 0.0001 ! ! A13 109.6007 -DE/DX = 0.0002 ! ! A14 110.4359 -DE/DX = -0.0001 ! ! D1 119.697 -DE/DX = -0.0001 ! ! D2 19.5481 -DE/DX = -0.0002 ! ! D3 -1.5809 -DE/DX = -0.0003 ! ! D4 178.078 -DE/DX = 0.0001 ! ! D5 177.7086 -DE/DX = -0.0001 ! ! D6 65.4303 -DE/DX = -0.0007 ! ! D7 67.5398 -DE/DX = 0.0003 ! ! D8 -52.7107 -DE/DX = 0.0002 ! ! D9 73.9554 -DE/DX = -0.0003 ! ! D10 67.5399 -DE/DX = -0.001 ! ! D11 -110.0787 -DE/DX = 0.0001 ! ! D12 -221.9103 -DE/DX = 0.0 ! ! D13 19.5603 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.08606 NET REACTION COORDINATE UP TO THIS POINT = 9.67493 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.097033( 1) 3 3 H 1 1.082856( 2) 2 107.410( 16) 4 4 C 1 1.507452( 3) 3 110.279( 17) 2 119.089( 30) 0 5 5 C 4 1.316956( 4) 1 124.937( 18) 3 19.417( 31) 0 6 6 H 5 1.071320( 5) 4 121.572( 19) 1 -1.841( 32) 0 7 7 H 5 1.073553( 6) 4 121.946( 20) 1 177.758( 33) 0 8 8 H 4 1.079799( 7) 1 115.437( 21) 5 177.733( 34) 0 9 9 H 5 4.239968( 8) 4 86.272( 22) 1 65.401( 35) 0 10 10 C 5 3.671550( 9) 4 73.385( 23) 1 67.605( 36) 0 11 11 C 10 1.315374( 10) 5 73.429( 24) 4 -52.746( 37) 0 12 12 H 10 1.069898( 11) 5 82.038( 25) 4 73.317( 38) 0 13 13 C 11 1.507040( 12) 10 124.968( 26) 5 67.561( 39) 0 14 14 H 11 1.075950( 13) 10 119.882( 27) 5 -110.025( 40) 0 15 15 H 13 1.089132( 14) 11 109.944( 28) 10 -222.263( 41) 0 16 16 H 13 1.083366( 15) 11 110.283( 29) 10 19.493( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.097033 3 1 0 1.033247 0.000000 -0.324004 4 6 0 -0.704226 1.235664 -0.499613 5 6 0 -0.290395 1.987783 -1.498330 6 1 0 0.621459 1.776288 -2.019404 7 1 0 -0.849232 2.839284 -1.837686 8 1 0 -1.632697 1.473422 -0.002242 9 1 0 -1.015643 -1.379314 -3.970981 10 6 0 -1.277761 -1.236309 -2.951127 11 6 0 -0.431865 -1.505531 -1.980463 12 1 0 -2.257964 -0.860040 -2.745445 13 6 0 -0.702549 -1.288426 -0.513915 14 1 0 0.551012 -1.876164 -2.213385 15 1 0 -0.336180 -2.137683 0.061190 16 1 0 -1.768493 -1.212343 -0.335991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097033 0.000000 3 H 1.082856 1.756970 0.000000 4 C 1.507452 2.138242 2.139279 0.000000 5 C 2.506113 3.281999 2.661268 1.316956 0.000000 6 H 2.760326 3.640547 2.489809 2.087936 1.071320 7 H 3.487093 4.170768 3.727800 2.093577 1.073553 8 H 2.199244 2.458674 3.062965 1.079799 2.074758 9 H 4.324665 5.349654 4.404645 4.357233 4.239968 10 C 3.445328 4.421395 3.710929 3.528387 3.671550 11 C 2.524949 3.453131 2.675263 3.127498 3.529264 12 H 3.657258 4.539020 4.175538 3.442359 3.679228 13 C 1.554904 2.179167 2.170045 2.524131 3.445648 14 H 2.953418 3.844798 2.705976 3.767773 4.018626 15 H 2.164821 2.399099 2.567760 3.439393 4.410631 16 H 2.170307 2.578934 3.052812 2.674355 3.711686 6 7 8 9 10 6 H 0.000000 7 H 1.823709 0.000000 8 H 3.040047 2.418316 0.000000 9 H 4.055438 4.730244 4.926433 0.000000 10 C 3.681153 4.246628 4.020515 1.062665 0.000000 11 C 3.446932 4.367150 3.772203 2.078193 1.315374 12 H 3.970949 4.061226 3.655293 1.820698 1.069898 13 C 3.662235 4.337266 2.958849 3.472404 2.504714 14 H 3.658278 4.933284 4.569186 2.406327 2.073183 15 H 4.534877 5.351556 3.837324 4.158749 3.282241 16 H 4.180630 4.417670 2.709827 3.715886 2.660889 11 12 13 14 15 11 C 0.000000 12 H 2.082425 0.000000 13 C 1.507040 2.753644 0.000000 14 H 1.075950 3.034129 2.192043 0.000000 15 H 2.139421 3.633570 1.089132 2.455442 0.000000 16 H 2.139351 2.483781 1.083366 3.057020 1.750865 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.4103 H2-C1-C4=109.3555 H3-C1-C4=110.2791 C1-C4-C5=124.9372 C4-C5-H6=121.5717 C4-C5-H7=121.9463 H6-C5-H7=116.4808 C1-C4-H8=115.4371 C5-C4-H8=119.5876 C4-C5-H9= 86.2715 H6-C5-H9= 72.8525 H7-C5-H9=110.8848 C4-C5-C10= 73.3853 H6-C5-C10= 82.1304 H7-C5-C10=115.5584 H9-C5-C10= 13.0668 C5-C10-C11= 73.4288 C5-C10-H12= 82.0379 C11-C10-H12=121.2845 C10-C11-C13=124.968 C10-C11-H14=119.8817 C13-C11-H14=115.1104 C11-C13-H15=109.944 C11-C13-H16=110.2832 H15-C13-H16=107.3986 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734946 1.126971 -0.250430 2 1 0 -1.205250 2.083292 0.009847 3 1 0 -0.748498 1.042422 -1.329895 4 6 0 -1.518216 -0.000716 0.371843 5 6 0 -1.821495 -1.131272 -0.231678 6 1 0 -1.544143 -1.315481 -1.249946 7 1 0 -2.352511 -1.918156 0.269672 8 1 0 -1.806364 0.147803 1.401832 9 1 0 2.346694 -1.907134 -0.271214 10 6 0 1.820690 -1.132790 0.231745 11 6 0 1.519712 -0.003198 -0.371282 12 1 0 1.541767 -1.310921 1.249170 13 6 0 0.737425 1.125487 0.249417 14 1 0 1.804895 0.149159 -1.397502 15 1 0 1.193772 2.080006 -0.009139 16 1 0 0.750613 1.042117 1.329490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0577118 2.6402453 1.9624682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6588307323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690266167 A.U. after 13 cycles Convg = 0.5035D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273682 0.002615243 0.007556929 2 1 -0.000450533 -0.000863480 -0.007608259 3 1 0.000974954 -0.000327557 -0.000475509 4 6 -0.001976698 0.002270909 -0.000552703 5 6 -0.001503024 -0.000420154 0.003068514 6 1 0.001666401 -0.000110216 -0.001283246 7 1 0.000161144 0.000093477 0.000326188 8 1 0.001692085 -0.000724008 -0.001077261 9 1 0.000723049 -0.000925938 -0.008265238 10 6 0.001410115 -0.001463198 0.008288615 11 6 0.000998044 -0.000242479 0.001121474 12 1 -0.003001598 0.001238083 -0.000794183 13 6 -0.000329852 -0.003045430 0.002281021 14 1 0.000634154 -0.000001177 -0.000791118 15 1 -0.000545893 0.001392859 -0.002072057 16 1 -0.000726030 0.000513064 0.000276834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008288615 RMS 0.002635926 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.007608( 1) 3 H 1 0.001073( 2) 2 0.000934( 16) 4 C 1 -0.000969( 3) 3 0.000411( 17) 2 0.001708( 30) 0 5 C 4 -0.003494( 4) 1 -0.003512( 18) 3 0.001024( 31) 0 6 H 5 0.002064( 5) 4 0.000839( 19) 1 0.000092( 32) 0 7 H 5 -0.000113( 6) 4 -0.000200( 20) 1 0.000593( 33) 0 8 H 4 -0.002111( 7) 1 -0.000272( 21) 5 -0.000507( 34) 0 9 H 5 0.005432( 8) 4 0.050742( 22) 1 0.002316( 35) 0 10 C 5 -0.001456( 9) 4 -0.050875( 23) 1 -0.001089( 36) 0 11 C 10 0.000905( 10) 5 0.006560( 24) 4 0.001179( 37) 0 12 H 10 0.003033( 11) 5 0.000928( 25) 4 0.002660( 38) 0 13 C 11 0.000596( 12) 10 -0.000959( 26) 5 0.004155( 39) 0 14 H 11 0.000751( 13) 10 -0.001289( 27) 5 0.000439( 40) 0 15 H 13 -0.002364( 14) 11 -0.001995( 28) 10 -0.000118( 41) 0 16 H 13 0.000796( 15) 11 0.000432( 29) 10 -0.000835( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.050874709 RMS 0.011334013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 99 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38262 B2 0.00439 0.36998 B3 0.00602 0.00760 0.45983 B4 0.00219 -0.00867 0.10093 0.82234 B5 -0.00338 -0.00053 -0.00145 -0.00164 0.39589 B6 0.00097 -0.00034 0.00478 0.00894 0.00355 B7 0.00266 -0.00096 0.00436 0.00319 -0.00026 B8 0.00433 -0.00106 0.00577 -0.00120 -0.00278 B9 0.00666 0.01495 -0.05554 -0.06666 -0.00216 B10 -0.01888 -0.00171 -0.03244 -0.01484 0.00052 B11 0.01448 0.00131 0.00599 0.01003 -0.00631 B12 -0.02411 0.00362 0.04008 -0.01595 0.00054 B13 0.00016 -0.00073 -0.00476 -0.00013 -0.00023 B14 0.00707 0.00354 -0.01011 -0.00385 -0.00148 B15 0.00132 -0.00051 0.00759 -0.00268 0.00060 A1 -0.00068 0.02339 -0.03991 -0.03830 0.00097 A2 -0.00882 0.00808 0.00736 0.00706 0.00067 A3 0.01643 -0.03025 0.12429 0.29929 -0.02273 A4 -0.01597 0.00020 -0.01287 0.01998 0.00630 A5 -0.00561 -0.00053 0.01034 0.02682 -0.01880 A6 -0.00905 0.00482 0.03771 -0.04095 -0.00470 A7 0.04949 0.01461 -0.02594 -0.04037 -0.01200 A8 -0.06063 -0.00133 -0.05111 0.06803 0.01715 A9 -0.03372 0.02796 -0.37044 -0.40240 0.01219 A10 0.00824 0.00377 0.02066 0.00532 -0.00102 A11 -0.01495 -0.01891 -0.13414 0.01348 -0.00689 A12 -0.00079 -0.00182 -0.00604 -0.01367 -0.00093 A13 0.00265 -0.00257 0.04149 0.02902 0.00152 A14 -0.00113 -0.00073 -0.01281 0.01832 0.00173 D1 -0.00334 -0.00001 0.02245 -0.04664 -0.00258 D2 -0.01565 0.01285 -0.00476 -0.08033 -0.00268 D3 -0.01208 -0.00199 -0.00632 0.00352 0.00034 D4 0.00053 -0.00059 0.00371 0.00610 0.00277 D5 -0.00694 -0.00108 -0.00669 0.00626 0.00272 D6 -0.06783 -0.00411 0.00159 -0.06041 -0.00155 D7 0.09239 0.04450 0.03358 -0.02130 0.00048 D8 -0.01423 0.04059 0.08406 -0.23550 0.01725 D9 -0.01189 0.00287 -0.00299 -0.00765 -0.00055 D10 -0.02208 0.02464 -0.14756 -0.35413 0.01174 D11 -0.00129 -0.00162 0.00265 0.00518 -0.00051 D12 0.00366 0.00148 0.06749 0.04836 0.00250 D13 0.00237 0.00239 0.00685 -0.04323 0.00001 B6 B7 B8 B9 B10 B6 0.39421 B7 0.00168 0.38881 B8 0.00094 -0.00060 0.17476 B9 -0.00045 -0.00089 -0.11504 0.39233 B10 0.00365 0.00301 -0.00099 -0.04421 0.81213 B11 -0.00094 0.00214 0.00540 -0.00085 -0.00708 B12 0.00156 0.00126 -0.00570 -0.06877 0.09072 B13 0.00033 -0.00124 -0.00319 0.00204 0.00874 B14 -0.00318 0.00022 0.00109 0.00404 0.01213 B15 -0.00039 0.00052 0.00213 0.00861 -0.00366 A1 -0.00085 0.00116 -0.00457 -0.01487 0.01554 A2 -0.00189 0.00509 -0.00344 -0.00251 0.00643 A3 0.00988 -0.02908 -0.01085 -0.03334 -0.00558 A4 -0.01935 0.00132 -0.00275 -0.00636 -0.00114 A5 0.00220 -0.00307 0.00017 -0.00191 -0.00720 A6 -0.00007 -0.00101 -0.00029 0.00959 -0.00909 A7 0.01103 0.01261 1.39456 -0.78851 -0.02163 A8 -0.01597 -0.03327 -1.40450 1.74282 -0.27555 A9 0.00385 -0.00152 0.01570 0.95664 0.13854 A10 -0.00117 -0.00106 0.00890 0.02211 0.00628 A11 -0.00197 0.00496 -0.00475 -0.02958 0.33756 A12 0.00013 0.00090 -0.00361 0.00832 0.04499 A13 0.00356 0.00091 0.00056 -0.03257 -0.02861 A14 -0.00036 0.00058 0.00200 -0.01682 0.02055 D1 0.00096 0.00082 0.00323 -0.04186 0.05059 D2 0.00184 0.00140 0.00159 -0.00004 0.01133 D3 -0.00160 -0.00284 -0.00380 -0.01761 0.00124 D4 0.00151 0.00138 -0.00116 0.00702 -0.00043 D5 -0.00034 0.00197 0.00097 0.00005 0.00061 D6 0.00021 -0.00640 -0.21966 0.16401 0.17112 D7 0.00424 0.00695 0.22209 0.38166 -0.45770 D8 0.00824 0.00594 0.02932 0.13642 -0.19963 D9 -0.00389 -0.00189 -0.01407 0.01344 0.04481 D10 0.00720 0.00207 0.02284 0.52605 -0.02737 D11 -0.00038 -0.00021 0.01179 -0.01149 0.00828 D12 0.00190 0.00132 0.00033 -0.02871 -0.04850 D13 0.00127 0.00034 -0.00221 0.04669 -0.04135 B11 B12 B13 B14 B15 B11 0.39533 B12 -0.01423 0.42423 B13 -0.00121 0.00640 0.38645 B14 0.00515 0.01041 0.00193 0.37238 B15 0.00044 0.00431 -0.00019 0.00536 0.37104 A1 -0.00313 0.03024 -0.00252 -0.00177 0.00020 A2 0.00320 -0.01578 -0.00290 -0.00008 0.00038 A3 -0.02540 -0.11914 0.00267 -0.00917 -0.01084 A4 -0.00723 0.00946 -0.00154 0.00097 -0.00122 A5 -0.00172 -0.00038 -0.00210 0.00350 0.00286 A6 -0.00668 -0.00161 -0.00054 -0.00177 0.00223 A7 0.04088 -0.07329 0.01808 0.01856 0.00058 A8 -0.11891 -0.28136 -0.01174 -0.03156 0.02657 A9 -0.08345 -0.08801 -0.00493 0.04207 0.00736 A10 0.00834 -0.00506 -0.00370 0.00220 0.00349 A11 -0.04547 0.05545 -0.02509 0.02778 -0.03589 A12 0.00449 -0.03354 0.00282 0.00151 -0.00444 A13 0.00020 0.04613 0.00073 0.00281 -0.01088 A14 -0.00240 0.04202 0.00583 -0.00773 -0.00173 D1 -0.00665 0.06172 0.00054 0.00057 0.00090 D2 -0.00431 0.07077 0.00110 -0.00284 0.00296 D3 -0.01228 0.00583 0.00241 -0.00283 -0.00172 D4 -0.00243 0.00296 -0.00304 -0.00612 -0.00073 D5 -0.00401 0.00143 0.00005 -0.00490 -0.00116 D6 -0.11753 0.07843 0.00199 -0.00220 0.00931 D7 0.12176 -0.21752 0.00364 0.00552 0.01837 D8 0.00866 0.10091 0.00180 -0.00956 0.03376 D9 -0.00083 0.00579 0.00249 0.00398 0.00385 D10 -0.05003 0.02565 0.00648 0.00435 0.02919 D11 -0.00553 0.00766 -0.00390 -0.00501 0.00110 D12 0.00026 -0.01427 0.00450 0.00367 0.01494 D13 -0.00540 0.00512 -0.00234 -0.01732 -0.00385 A1 A2 A3 A4 A5 A1 0.27082 A2 0.07160 0.30222 A3 -0.13119 0.09893 1.36630 A4 0.00401 0.00050 -0.03503 0.27652 A5 0.00249 -0.00234 0.01401 0.10181 0.26791 A6 0.00461 0.02729 0.14633 -0.01169 0.00786 A7 -0.01951 -0.00415 -0.05828 -0.05551 -0.01355 A8 -0.22858 0.00013 0.78464 0.03030 0.01342 A9 -0.04407 -0.04311 -0.12699 -0.01452 -0.02387 A10 -0.00589 -0.00045 0.03493 -0.01124 0.00518 A11 0.00191 0.06672 0.43115 0.00156 0.00088 A12 0.00516 0.00723 -0.01898 -0.00489 -0.00468 A13 -0.01009 -0.00826 0.00154 -0.00491 -0.00601 A14 0.00023 0.00373 0.09632 0.00138 0.00277 D1 -0.00181 -0.07221 -0.16259 -0.00473 0.00358 D2 0.08597 -0.05592 -0.35004 -0.00579 0.00546 D3 -0.00502 -0.01014 -0.01382 0.00767 -0.00884 D4 -0.00200 -0.00090 -0.02118 0.01995 -0.00257 D5 0.00019 -0.00069 0.00630 0.00061 0.00456 D6 0.02046 -0.01305 -0.04972 0.00499 -0.00135 D7 -0.08049 -0.09211 -0.15335 -0.05400 0.00543 D8 0.06893 -0.14768 -0.92828 -0.00681 0.01376 D9 0.00534 0.00552 -0.02498 0.00686 0.00506 D10 -0.00640 -0.10108 -0.62154 -0.01218 -0.00944 D11 0.00391 0.00494 0.00645 0.00861 0.00750 D12 -0.00785 -0.00210 0.02425 -0.00060 0.00355 D13 0.00117 -0.01173 -0.14362 -0.00156 -0.00363 A6 A7 A8 A9 A10 A6 0.30007 A7 -0.00911 15.34716 A8 0.07609 -15.25473 20.07910 A9 0.01875 -0.18776 3.57991 5.15558 A10 0.00306 -0.02801 0.11299 0.13425 0.17049 A11 -0.01778 -0.03615 -0.03880 0.75409 0.02428 A12 -0.00404 -0.00659 0.00990 0.05057 -0.00172 A13 0.00011 0.00143 -0.06362 -0.28604 -0.00756 A14 0.00098 0.01938 -0.03391 -0.00441 -0.00623 D1 -0.00701 -0.01919 -0.35216 -0.05944 -0.00390 D2 -0.00211 0.00918 -0.39345 0.00057 0.00187 D3 0.00202 -0.05710 0.07115 -0.05220 -0.01170 D4 -0.00668 -0.01551 -0.02472 -0.03382 -0.00658 D5 -0.01623 -0.01362 0.04802 0.02129 -0.00909 D6 0.01054 -1.99604 2.26870 0.10770 0.18681 D7 0.00067 2.20677 -0.17116 1.63026 -0.10958 D8 0.02413 0.34984 -0.19880 0.11001 0.00280 D9 0.00062 -0.09909 0.10109 0.01580 0.04980 D10 0.02206 -0.06539 1.81622 2.50543 0.02475 D11 0.00473 -0.06941 0.09065 -0.00984 -0.04440 D12 -0.00113 -0.00413 -0.03946 -0.34066 0.00017 D13 0.00546 0.02685 0.06629 0.02152 0.01096 A11 A12 A13 A14 D1 A11 1.39283 A12 0.15932 0.31181 A13 -0.09391 0.00490 0.29464 A14 0.10008 -0.02597 0.06192 0.29405 D1 0.01449 -0.00402 0.00070 -0.00414 0.24191 D2 -0.12481 -0.00153 -0.00151 -0.00945 0.12860 D3 -0.03145 -0.00411 -0.00011 0.00850 0.00441 D4 -0.01818 0.00305 -0.00248 -0.00278 0.00016 D5 0.00494 -0.00168 0.00448 -0.00163 0.00497 D6 0.04575 -0.02915 0.00231 0.00812 0.00009 D7 -0.60462 0.03494 -0.00413 -0.09777 -0.12015 D8 -0.91935 -0.01659 0.08525 -0.18125 0.07064 D9 -0.00461 0.01009 -0.00692 0.00863 0.00482 D10 -0.21103 -0.00600 -0.07431 -0.13526 0.01017 D11 0.01012 0.01063 -0.00097 0.00021 0.00374 D12 -0.16695 0.00106 0.00727 -0.06894 -0.00559 D13 -0.16214 0.00386 0.06415 -0.00505 0.00090 D2 D3 D4 D5 D6 D2 0.27049 D3 -0.00199 0.10566 D4 -0.01298 -0.01225 0.11607 D5 0.01151 -0.02994 -0.02716 0.11294 D6 0.01492 0.02106 0.01374 0.00341 4.36678 D7 0.10429 -0.07396 -0.05490 -0.02559 -4.27775 D8 0.32552 -0.00847 0.00387 -0.03447 0.55965 D9 0.00293 0.00489 0.00366 -0.00036 0.47484 D10 0.12746 -0.03314 -0.02999 0.01469 0.19055 D11 0.00061 0.00162 -0.00333 0.00186 0.04936 D12 -0.00505 0.00123 0.00747 -0.00473 -0.02056 D13 0.02007 -0.00701 -0.00399 0.00618 0.01517 D7 D8 D9 D10 D11 D7 6.23355 D8 0.49173 1.83678 D9 -0.49429 -0.13344 0.25623 D10 1.15424 1.04852 0.02079 2.15750 D11 -0.04049 0.00376 0.02507 -0.01969 0.10706 D12 0.03886 0.07959 -0.00920 -0.09094 -0.00812 D13 0.12993 0.27765 -0.00585 0.25271 -0.00662 D12 D13 D12 0.22249 D13 -0.08654 0.23099 ANGLE THETA= 76.27234 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.07309 -0.00686 0.00000 -0.01975 -0.01975 2.05334 B2 2.04630 0.00099 0.00000 0.00265 0.00265 2.04895 B3 2.84867 -0.00003 0.00000 -0.00013 -0.00013 2.84854 B4 2.48869 -0.00074 0.00000 -0.00271 -0.00271 2.48598 B5 2.02450 0.00190 0.00000 0.00513 0.00513 2.02963 B6 2.02872 0.00004 0.00000 -0.00011 -0.00011 2.02861 B7 2.04052 -0.00191 0.00000 -0.00530 -0.00530 2.03522 B8 8.01238 0.00578 0.00000 0.01264 0.01264 8.02502 B9 6.93822 0.00294 0.00000 -0.00145 -0.00145 6.93678 B10 2.48570 -0.00131 0.00000 -0.00007 -0.00007 2.48563 B11 2.02181 0.00261 0.00000 0.00877 0.00877 2.03058 B12 2.84789 -0.00042 0.00000 0.00086 0.00086 2.84875 B13 2.03325 0.00059 0.00000 0.00178 0.00178 2.03503 B14 2.05816 -0.00224 0.00000 -0.00638 -0.00638 2.05178 B15 2.04726 0.00064 0.00000 0.00167 0.00167 2.04893 A1 1.87466 0.00015 0.00000 0.00412 0.00412 1.87878 A2 1.92473 -0.00006 0.00000 0.00224 0.00224 1.92698 A3 2.18056 -0.00014 0.00000 -0.00045 -0.00045 2.18011 A4 2.12183 0.00042 0.00000 0.00266 0.00266 2.12449 A5 2.12836 0.00006 0.00000 -0.00129 -0.00129 2.12707 A6 2.01476 -0.00023 0.00000 -0.00130 -0.00130 2.01346 A7 1.50572 0.00459 0.00000 0.00142 0.00142 1.50714 A8 1.28082 -0.00302 0.00000 -0.00102 -0.00102 1.27979 A9 1.28157 -0.00035 0.00000 0.00055 0.00055 1.28212 A10 1.43183 0.00127 0.00000 0.00148 0.00148 1.43332 A11 2.18110 -0.00098 0.00000 -0.00188 -0.00188 2.17922 A12 2.09233 -0.00014 0.00000 -0.00283 -0.00283 2.08950 A13 1.91888 -0.00046 0.00000 -0.00470 -0.00470 1.91418 A14 1.92481 -0.00007 0.00000 0.00229 0.00229 1.92710 D1 2.07849 0.00048 0.00000 0.00973 0.00973 2.08822 D2 0.33889 -0.00067 0.00000 -0.00558 -0.00558 0.33331 D3 -0.03214 -0.00056 0.00000 0.00402 0.00402 -0.02812 D4 3.10246 0.00044 0.00000 0.00388 0.00388 3.10634 D5 3.10203 -0.00013 0.00000 -0.00075 -0.00075 3.10128 D6 1.14146 0.00003 0.00000 0.00436 0.00436 1.14583 D7 1.17994 0.00062 0.00000 0.00273 0.00273 1.18266 D8 -0.92060 -0.00088 0.00000 -0.00249 -0.00249 -0.92308 D9 1.27963 0.00066 0.00000 0.00575 0.00575 1.28537 D10 1.17916 -0.00005 0.00000 0.00165 0.00165 1.18081 D11 -1.92031 0.00039 0.00000 0.00179 0.00179 -1.91852 D12 -3.87923 -0.00039 0.00000 0.00095 0.00095 -3.87828 D13 0.34021 -0.00069 0.00000 -0.00324 -0.00324 0.33697 Item Value Threshold Pt 99 Converged? Maximum Force 0.006862 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.019752 0.001800 NO RMS Displacement 0.005031 0.001200 NO Predicted change in energy=-2.421829D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086580( 1) 3 3 H 1 1.084256( 2) 2 107.646( 16) 4 4 C 1 1.507381( 3) 3 110.408( 17) 2 119.646( 30) 0 5 5 C 4 1.315522( 4) 1 124.911( 18) 3 19.097( 31) 0 6 6 H 5 1.074035( 5) 4 121.724( 19) 1 -1.611( 32) 0 7 7 H 5 1.073496( 6) 4 121.872( 20) 1 177.980( 33) 0 8 8 H 4 1.076994( 7) 1 115.363( 21) 5 177.690( 34) 0 9 9 H 5 4.246658( 8) 4 86.353( 22) 1 65.651( 35) 0 10 10 C 5 3.670784( 9) 4 73.327( 23) 1 67.762( 36) 0 11 11 C 10 1.315337( 10) 5 73.460( 24) 4 -52.889( 37) 0 12 12 H 10 1.074539( 11) 5 82.123( 25) 4 73.646( 38) 0 13 13 C 11 1.507495( 12) 10 124.860( 26) 5 67.655( 39) 0 14 14 H 11 1.076891( 13) 10 119.720( 27) 5 -109.923( 40) 0 15 15 H 13 1.085757( 14) 11 109.675( 28) 10 -222.209( 41) 0 16 16 H 13 1.084250( 15) 11 110.415( 29) 10 19.307( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086580 3 1 0 1.033237 0.000000 -0.328682 4 6 0 -0.712726 1.227837 -0.506592 5 6 0 -0.304525 1.975449 -1.509113 6 1 0 0.608476 1.766057 -2.034598 7 1 0 -0.868089 2.823005 -1.850341 8 1 0 -1.640229 1.460283 -0.010989 9 1 0 -1.025929 -1.408237 -3.971703 10 6 0 -1.281548 -1.261291 -2.938657 11 6 0 -0.430023 -1.521279 -1.970452 12 1 0 -2.267917 -0.884995 -2.738378 13 6 0 -0.698548 -1.298489 -0.503891 14 1 0 0.554311 -1.887100 -2.209108 15 1 0 -0.324273 -2.141789 0.068501 16 1 0 -1.764797 -1.224411 -0.321618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086580 0.000000 3 H 1.084256 1.752298 0.000000 4 C 1.507381 2.133954 2.141874 0.000000 5 C 2.504507 3.276089 2.661846 1.315522 0.000000 6 H 2.762026 3.637438 2.491893 2.090468 1.074035 7 H 3.485212 4.165147 3.728250 2.091497 1.073496 8 H 2.196110 2.455084 3.062805 1.076994 2.072167 9 H 4.337060 5.349944 4.415303 4.365086 4.246658 10 C 3.445131 4.408600 3.709589 3.526224 3.670784 11 C 2.526240 3.441606 2.674103 3.127370 3.529262 12 H 3.664066 4.533980 4.181802 3.444350 3.680780 13 C 1.558188 2.168789 2.171602 2.526368 3.447375 14 H 2.957797 3.837964 2.706754 3.769187 4.018317 15 H 2.167281 2.393512 2.566681 3.440350 4.409184 16 H 2.171895 2.568406 3.054215 2.674806 3.712363 6 7 8 9 10 6 H 0.000000 7 H 1.825195 0.000000 8 H 3.040586 2.415870 0.000000 9 H 4.061994 4.735874 4.928796 0.000000 10 C 3.681623 4.246982 4.013335 1.074299 0.000000 11 C 3.448067 4.367967 3.767466 2.091146 1.315337 12 H 3.974546 4.061698 3.651434 1.826857 1.074539 13 C 3.666445 4.339169 2.956440 3.484959 2.503868 14 H 3.657723 4.933257 4.566476 2.415204 2.072259 15 H 4.534788 5.350409 3.835750 4.165773 3.276378 16 H 4.184450 4.418445 2.705474 3.728652 2.661538 11 12 13 14 15 11 C 0.000000 12 H 2.091034 0.000000 13 C 1.507495 2.761671 0.000000 14 H 1.076891 3.041268 2.196334 0.000000 15 H 2.133903 3.638111 1.085757 2.454440 0.000000 16 H 2.142057 2.491800 1.084250 3.062684 1.751823 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6463 H2-C1-C4=109.6379 H3-C1-C4=110.4077 C1-C4-C5=124.9112 C4-C5-H6=121.7241 C4-C5-H7=121.8723 H6-C5-H7=116.4024 C1-C4-H8=115.3626 C5-C4-H8=119.6865 C4-C5-H9= 86.3529 H6-C5-H9= 72.8633 H7-C5-H9=110.8289 C4-C5-C10= 73.3268 H6-C5-C10= 82.1727 H7-C5-C10=115.6361 H9-C5-C10= 13.19 C5-C10-C11= 73.4601 C5-C10-H12= 82.1229 C11-C10-H12=121.7547 C10-C11-C13=124.8601 C10-C11-H14=119.7196 C13-C11-H14=115.38 C11-C13-H15=109.6747 C11-C13-H16=110.4147 H15-C13-H16=107.6638 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736671 1.127579 -0.250011 2 1 0 -1.195809 2.077132 0.011134 3 1 0 -0.747274 1.043619 -1.330960 4 6 0 -1.518056 -0.001159 0.372553 5 6 0 -1.822396 -1.129284 -0.231856 6 1 0 -1.545097 -1.315801 -1.252575 7 1 0 -2.354994 -1.915119 0.269338 8 1 0 -1.801257 0.146143 1.401152 9 1 0 2.349990 -1.919090 -0.270671 10 6 0 1.818981 -1.131930 0.231850 11 6 0 1.519278 -0.002726 -0.372457 12 1 0 1.540382 -1.318237 1.252784 13 6 0 0.739095 1.127023 0.250054 14 1 0 1.805015 0.144985 -1.400188 15 1 0 1.197592 2.075739 -0.011841 16 1 0 0.750061 1.043613 1.331035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0555211 2.6396600 1.9625426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6127872452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690519257 A.U. after 10 cycles Convg = 0.5005D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399984 0.000163596 0.000504842 2 1 -0.000100600 -0.000007196 -0.000697201 3 1 0.000038069 0.000022956 -0.000051381 4 6 -0.000358935 0.000230545 0.000054659 5 6 0.000415337 0.000586615 0.000640233 6 1 0.000030032 0.000222511 0.000002647 7 1 0.000095185 0.000092826 0.000080339 8 1 0.000046173 0.000006674 -0.000091393 9 1 -0.000410157 -0.000040700 0.000512522 10 6 -0.000378435 -0.000997800 -0.000751682 11 6 0.000221931 -0.000050708 0.000149572 12 1 0.000345309 -0.000206495 -0.000279549 13 6 -0.000244750 -0.000214669 0.000210793 14 1 -0.000015643 0.000113851 -0.000077070 15 1 -0.000033588 0.000034974 -0.000175292 16 1 -0.000049912 0.000043021 -0.000032039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997800 RMS 0.000316152 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000697( 1) 3 H 1 0.000052( 2) 2 0.000207( 16) 4 C 1 -0.000068( 3) 3 0.000020( 17) 2 0.000014( 30) 0 5 C 4 -0.000458( 4) 1 -0.001086( 18) 3 0.000135( 31) 0 6 H 5 -0.000019( 5) 4 0.000343( 19) 1 -0.000253( 32) 0 7 H 5 -0.000002( 6) 4 0.000053( 20) 1 0.000264( 33) 0 8 H 4 -0.000080( 7) 1 0.000110( 21) 5 -0.000063( 34) 0 9 H 5 -0.000195( 8) 4 -0.004450( 22) 1 0.002362( 35) 0 10 C 5 0.001540( 9) 4 0.004037( 23) 1 -0.001929( 36) 0 11 C 10 -0.000009( 10) 5 0.000466( 24) 4 0.000706( 37) 0 12 H 10 -0.000441( 11) 5 0.000284( 25) 4 0.000322( 38) 0 13 C 11 0.000042( 12) 10 -0.000623( 26) 5 0.000641( 39) 0 14 H 11 -0.000036( 13) 10 -0.000168( 27) 5 0.000186( 40) 0 15 H 13 -0.000131( 14) 11 -0.000251( 28) 10 -0.000058( 41) 0 16 H 13 0.000047( 15) 11 -0.000070( 29) 10 -0.000086( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004449965 RMS 0.001113722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 99 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36443 B2 0.00633 0.36980 B3 0.00869 0.00714 0.46062 B4 -0.00012 -0.00862 0.10259 0.82354 B5 -0.00128 -0.00064 -0.00255 -0.00226 0.39617 B6 0.00063 -0.00030 0.00482 0.00888 0.00360 B7 -0.00084 -0.00065 0.00530 0.00323 -0.00014 B8 0.00681 -0.00090 0.00252 -0.00413 -0.00114 B9 0.00927 0.01431 -0.05348 -0.06357 -0.00411 B10 -0.01730 -0.00185 -0.03287 -0.01486 0.00046 B11 0.01128 0.00208 0.00358 0.00638 -0.00400 B12 -0.02115 0.00325 0.04000 -0.01518 -0.00004 B13 0.00028 -0.00067 -0.00523 -0.00063 0.00006 B14 0.00253 0.00397 -0.00913 -0.00408 -0.00117 B15 0.00284 -0.00065 0.00726 -0.00261 0.00049 A1 0.00266 0.02298 -0.04007 -0.03750 0.00036 A2 -0.00777 0.00797 0.00721 0.00720 0.00054 A3 0.00408 -0.02873 0.12471 0.29614 -0.02037 A4 -0.01092 -0.00046 -0.01274 0.02161 0.00513 A5 -0.00486 -0.00066 0.01056 0.02729 -0.01910 A6 -0.00791 0.00463 0.03804 -0.04024 -0.00516 A7 0.04620 0.02009 -0.06016 -0.07988 0.01164 A8 -0.03952 -0.00930 -0.01551 0.11431 -0.01122 A9 -0.03019 0.02801 -0.37388 -0.40524 0.01374 A10 0.00907 0.00371 0.02033 0.00520 -0.00098 A11 -0.02571 -0.01742 -0.13486 0.00952 -0.00410 A12 -0.00361 -0.00152 -0.00559 -0.01399 -0.00063 A13 -0.00208 -0.00206 0.04215 0.02838 0.00209 A14 -0.00179 -0.00059 -0.01317 0.01772 0.00212 D1 -0.00231 0.00000 0.02150 -0.04740 -0.00216 D2 -0.01290 0.01255 -0.00507 -0.07988 -0.00306 D3 -0.01101 -0.00211 -0.00643 0.00370 0.00019 D4 0.00235 -0.00082 0.00366 0.00658 0.00241 D5 -0.00456 -0.00145 -0.00621 0.00749 0.00189 D6 -0.03699 -0.00847 0.00430 -0.04835 -0.00997 D7 0.06804 0.04802 0.03095 -0.03139 0.00746 D8 0.00710 0.03762 0.08562 -0.22750 0.01164 D9 -0.00373 0.00193 -0.00371 -0.00608 -0.00181 D10 -0.01306 0.02369 -0.14894 -0.35305 0.01073 D11 0.00007 -0.00178 0.00262 0.00553 -0.00077 D12 0.00242 0.00165 0.06742 0.04792 0.00281 D13 0.00017 0.00263 0.00712 -0.04357 0.00030 B6 B7 B8 B9 B10 B6 0.39420 B7 0.00160 0.38829 B8 0.00102 -0.00117 0.18147 B9 -0.00042 0.00051 -0.12139 0.39706 B10 0.00368 0.00325 -0.00073 -0.04483 0.81202 B11 -0.00097 0.00047 0.01289 -0.00639 -0.00633 B12 0.00161 0.00196 -0.00696 -0.06846 0.09040 B13 0.00034 -0.00138 -0.00210 0.00108 0.00880 B14 -0.00327 -0.00054 0.00095 0.00534 0.01247 B15 -0.00036 0.00077 0.00219 0.00817 -0.00377 A1 -0.00079 0.00192 -0.00584 -0.01466 0.01519 A2 -0.00187 0.00530 -0.00360 -0.00265 0.00634 A3 0.00966 -0.03197 -0.00576 -0.03447 -0.00428 A4 -0.01926 0.00261 -0.00557 -0.00527 -0.00172 A5 0.00221 -0.00281 -0.00074 -0.00134 -0.00732 A6 -0.00005 -0.00061 -0.00166 0.01047 -0.00927 A7 0.01133 -0.00071 1.47990 -0.86028 -0.01565 A8 -0.01597 -0.01507 -1.50203 1.82035 -0.28372 A9 0.00394 -0.00191 0.02238 0.95005 0.13871 A10 -0.00115 -0.00098 0.00928 0.02157 0.00624 A11 -0.00215 0.00204 0.00236 -0.03284 0.33888 A12 0.00007 0.00037 -0.00331 0.00879 0.04523 A13 0.00347 -0.00002 0.00129 -0.03196 -0.02820 A14 -0.00037 0.00029 0.00322 -0.01769 0.02068 D1 0.00099 0.00073 0.00504 -0.04367 0.05063 D2 0.00190 0.00196 0.00098 -0.00024 0.01108 D3 -0.00158 -0.00262 -0.00404 -0.01768 0.00114 D4 0.00154 0.00181 -0.00195 0.00723 -0.00063 D5 -0.00031 0.00273 -0.00138 0.00144 0.00026 D6 0.00072 0.00218 -0.24155 0.17465 0.16726 D7 0.00384 0.00000 0.24059 0.37222 -0.45457 D8 0.00859 0.01176 0.01494 0.14313 -0.20224 D9 -0.00374 -0.00015 -0.01633 0.01325 0.04403 D10 0.00737 0.00378 0.02174 0.52465 -0.02814 D11 -0.00036 0.00011 0.01121 -0.01135 0.00814 D12 0.00188 0.00099 0.00111 -0.02906 -0.04835 D13 0.00123 -0.00010 -0.00178 0.04689 -0.04115 B11 B12 B13 B14 B15 B11 0.40183 B12 -0.01457 0.42386 B13 -0.00008 0.00625 0.38663 B14 0.00359 0.01125 0.00184 0.37133 B15 0.00096 0.00404 -0.00016 0.00571 0.37092 A1 -0.00336 0.02979 -0.00267 -0.00085 -0.00011 A2 0.00337 -0.01595 -0.00291 0.00019 0.00030 A3 -0.02415 -0.11755 0.00329 -0.01263 -0.00968 A4 -0.00848 0.00890 -0.00191 0.00246 -0.00172 A5 -0.00240 -0.00040 -0.00223 0.00377 0.00276 A6 -0.00770 -0.00164 -0.00074 -0.00135 0.00209 A7 0.12527 -0.08308 0.03148 0.00856 0.00400 A8 -0.20994 -0.27328 -0.02681 -0.01605 0.02130 A9 -0.07567 -0.08945 -0.00382 0.04217 0.00733 A10 0.00898 -0.00526 -0.00363 0.00236 0.00344 A11 -0.04171 0.05651 -0.02412 0.02448 -0.03479 A12 0.00391 -0.03307 0.00283 0.00081 -0.00421 A13 -0.00055 0.04689 0.00078 0.00162 -0.01048 A14 -0.00139 0.04199 0.00601 -0.00802 -0.00163 D1 -0.00451 0.06132 0.00084 0.00062 0.00089 D2 -0.00406 0.07035 0.00104 -0.00213 0.00272 D3 -0.01219 0.00567 0.00238 -0.00256 -0.00182 D4 -0.00266 0.00273 -0.00314 -0.00560 -0.00090 D5 -0.00562 0.00129 -0.00029 -0.00409 -0.00144 D6 -0.12982 0.07557 -0.00101 0.00741 0.00608 D7 0.13267 -0.21540 0.00620 -0.00221 0.02096 D8 0.00092 0.09884 -0.00015 -0.00299 0.03156 D9 -0.00054 0.00460 0.00226 0.00614 0.00313 D10 -0.04831 0.02417 0.00644 0.00658 0.02845 D11 -0.00568 0.00749 -0.00397 -0.00463 0.00097 D12 0.00066 -0.01414 0.00461 0.00329 0.01507 D13 -0.00565 0.00547 -0.00230 -0.01789 -0.00366 A1 A2 A3 A4 A5 A1 0.27030 A2 0.07141 0.30216 A3 -0.12932 0.09964 1.35956 A4 0.00333 0.00021 -0.03264 0.27577 A5 0.00245 -0.00238 0.01412 0.10185 0.26798 A6 0.00454 0.02723 0.14651 -0.01164 0.00796 A7 -0.02873 -0.00413 -0.01941 -0.08038 -0.02311 A8 -0.22151 -0.00090 0.75315 0.05319 0.02336 A9 -0.04554 -0.04333 -0.12113 -0.01767 -0.02483 A10 -0.00610 -0.00050 0.03573 -0.01162 0.00509 A11 0.00323 0.06733 0.42658 0.00283 0.00068 A12 0.00568 0.00740 -0.02093 -0.00409 -0.00455 A13 -0.00923 -0.00798 -0.00164 -0.00362 -0.00583 A14 0.00022 0.00377 0.09642 0.00122 0.00267 D1 -0.00223 -0.07228 -0.16093 -0.00561 0.00331 D2 0.08550 -0.05608 -0.34829 -0.00648 0.00537 D3 -0.00521 -0.01020 -0.01314 0.00740 -0.00887 D4 -0.00227 -0.00101 -0.02020 0.01961 -0.00258 D5 -0.00001 -0.00082 0.00694 0.00057 0.00470 D6 0.01684 -0.01480 -0.03735 0.00180 -0.00059 D7 -0.07777 -0.09073 -0.16254 -0.05185 0.00469 D8 0.06634 -0.14889 -0.91935 -0.00925 0.01420 D9 0.00397 0.00505 -0.01999 0.00494 0.00486 D10 -0.00808 -0.10160 -0.61536 -0.01472 -0.00983 D11 0.00370 0.00486 0.00717 0.00836 0.00749 D12 -0.00769 -0.00203 0.02370 -0.00044 0.00353 D13 0.00156 -0.01160 -0.14505 -0.00099 -0.00356 A6 A7 A8 A9 A10 A6 0.30021 A7 -0.02365 16.36944 A8 0.09121 -16.39142 21.32626 A9 0.01729 -0.10093 3.47971 5.16216 A10 0.00292 -0.02193 0.10540 0.13459 0.17049 A11 -0.01808 0.02989 -0.10212 0.76191 0.02517 A12 -0.00385 -0.00805 0.01423 0.05103 -0.00160 A13 0.00039 0.00158 -0.05925 -0.28504 -0.00734 A14 0.00083 0.03286 -0.04832 -0.00313 -0.00612 D1 -0.00742 0.00455 -0.37964 -0.05765 -0.00381 D2 -0.00224 0.00688 -0.39352 -0.00020 0.00172 D3 0.00197 -0.05805 0.07118 -0.05250 -0.01175 D4 -0.00670 -0.02175 -0.01951 -0.03473 -0.00670 D5 -0.01603 -0.03763 0.07250 0.01877 -0.00934 D6 0.01169 -2.20358 2.47054 0.08377 0.18416 D7 -0.00044 2.38531 -0.34687 1.65039 -0.10740 D8 0.02479 0.21542 -0.06937 0.09422 0.00102 D9 0.00031 -0.11142 0.10702 0.01305 0.04934 D10 0.02147 -0.06217 1.80398 2.50382 0.02435 D11 0.00471 -0.07390 0.09436 -0.01051 -0.04449 D12 -0.00116 0.00308 -0.04630 -0.33980 0.00027 D13 0.00558 0.02800 0.06712 0.02207 0.01107 A11 A12 A13 A14 D1 A11 1.39099 A12 0.15759 0.31138 A13 -0.09665 0.00417 0.29341 A14 0.10060 -0.02608 0.06176 0.29421 D1 0.01667 -0.00388 0.00099 -0.00379 0.24239 D2 -0.12337 -0.00110 -0.00080 -0.00938 0.12838 D3 -0.03089 -0.00395 0.00017 0.00852 0.00432 D4 -0.01754 0.00333 -0.00201 -0.00280 -0.00010 D5 0.00472 -0.00129 0.00508 -0.00187 0.00427 D6 0.04983 -0.02418 0.01013 0.00639 -0.00658 D7 -0.60687 0.03100 -0.01030 -0.09622 -0.11455 D8 -0.91593 -0.01316 0.09066 -0.18232 0.06624 D9 -0.00070 0.01137 -0.00480 0.00874 0.00404 D10 -0.20559 -0.00461 -0.07196 -0.13492 0.00969 D11 0.01061 0.01084 -0.00062 0.00019 0.00356 D12 -0.16719 0.00086 0.00695 -0.06889 -0.00535 D13 -0.16333 0.00352 0.06357 -0.00511 0.00106 D2 D3 D4 D5 D6 D2 0.27008 D3 -0.00215 0.10560 D4 -0.01323 -0.01235 0.11593 D5 0.01122 -0.03005 -0.02724 0.11321 D6 0.01085 0.01948 0.01202 0.00446 4.35893 D7 0.10747 -0.07273 -0.05364 -0.02677 -4.27459 D8 0.32268 -0.00957 0.00262 -0.03395 0.55231 D9 0.00174 0.00442 0.00293 -0.00109 0.46388 D10 0.12610 -0.03367 -0.03091 0.01347 0.17494 D11 0.00042 0.00155 -0.00343 0.00180 0.04805 D12 -0.00488 0.00130 0.00754 -0.00475 -0.02001 D13 0.02040 -0.00688 -0.00378 0.00643 0.01857 D7 D8 D9 D10 D11 D7 6.23365 D8 0.49556 1.83047 D9 -0.48583 -0.14114 0.25276 D10 1.16660 1.03774 0.01673 2.15303 D11 -0.03953 0.00281 0.02452 -0.02037 0.10698 D12 0.03853 0.08003 -0.00875 -0.09032 -0.00807 D13 0.12727 0.28002 -0.00489 0.25380 -0.00647 D12 D13 D12 0.22246 D13 -0.08668 0.23073 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 105.76840 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05334 -0.00063 0.00008 -0.00155 -0.00147 2.05187 B2 2.04895 0.00002 -0.00001 0.00005 0.00004 2.04899 B3 2.84854 0.00009 0.00000 0.00044 0.00044 2.84897 B4 2.48598 0.00001 0.00001 0.00012 0.00013 2.48611 B5 2.02963 -0.00003 -0.00002 -0.00006 -0.00008 2.02955 B6 2.02861 -0.00001 0.00000 0.00002 0.00002 2.02863 B7 2.03522 -0.00008 0.00002 -0.00020 -0.00017 2.03505 B8 8.02502 -0.00029 -0.00003 0.00320 0.00317 8.02819 B9 6.93678 0.00017 0.00003 0.00086 0.00089 6.93766 B10 2.48563 0.00013 0.00000 0.00024 0.00024 2.48587 B11 2.03058 -0.00046 -0.00003 -0.00095 -0.00098 2.02960 B12 2.84875 0.00005 0.00000 0.00004 0.00004 2.84879 B13 2.03503 -0.00006 -0.00001 -0.00005 -0.00006 2.03497 B14 2.05178 -0.00011 0.00003 -0.00026 -0.00023 2.05155 B15 2.04893 0.00002 -0.00001 0.00002 0.00001 2.04895 A1 1.87878 0.00013 -0.00002 0.00059 0.00058 1.87936 A2 1.92698 0.00001 -0.00001 0.00007 0.00006 1.92704 A3 2.18011 -0.00012 0.00000 -0.00017 -0.00017 2.17994 A4 2.12449 0.00016 -0.00001 0.00066 0.00065 2.12514 A5 2.12707 0.00003 0.00001 -0.00011 -0.00010 2.12697 A6 2.01346 0.00007 0.00000 0.00029 0.00030 2.01375 A7 1.50714 -0.00054 -0.00001 0.00013 0.00012 1.50727 A8 1.27979 0.00033 0.00000 0.00063 0.00063 1.28042 A9 1.28212 -0.00008 -0.00001 -0.00055 -0.00056 1.28156 A10 1.43332 -0.00001 0.00000 -0.00061 -0.00061 1.43271 A11 2.17922 0.00004 0.00001 0.00048 0.00049 2.17970 A12 2.08950 -0.00009 0.00001 -0.00049 -0.00048 2.08902 A13 1.91418 -0.00010 0.00002 -0.00070 -0.00068 1.91350 A14 1.92710 -0.00003 -0.00001 -0.00006 -0.00007 1.92703 D1 2.08822 -0.00003 -0.00004 -0.00032 -0.00036 2.08786 D2 0.33331 0.00003 0.00002 0.00048 0.00050 0.33381 D3 -0.02812 -0.00001 -0.00002 -0.00035 -0.00037 -0.02849 D4 3.10634 0.00007 -0.00002 0.00052 0.00050 3.10684 D5 3.10128 0.00005 0.00000 0.00084 0.00084 3.10212 D6 1.14583 0.00022 -0.00002 -0.00048 -0.00049 1.14533 D7 1.18266 -0.00016 -0.00001 -0.00051 -0.00052 1.18215 D8 -0.92308 0.00014 0.00001 0.00088 0.00089 -0.92219 D9 1.28537 0.00011 -0.00003 0.00150 0.00147 1.28685 D10 1.18081 0.00003 -0.00001 0.00005 0.00004 1.18085 D11 -1.91852 0.00004 -0.00001 -0.00089 -0.00089 -1.91941 D12 -3.87828 -0.00003 -0.00001 -0.00111 -0.00112 -3.87940 D13 0.33697 -0.00007 0.00001 -0.00123 -0.00122 0.33575 Item Value Threshold Pt 99 Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.003172 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in energy=-2.222372D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085805( 1) 3 3 H 1 1.084277( 2) 2 107.679( 16) 4 4 C 1 1.507611( 3) 3 110.411( 17) 2 119.625( 30) 0 5 5 C 4 1.315593( 4) 1 124.901( 18) 3 19.126( 31) 0 6 6 H 5 1.073991( 5) 4 121.761( 19) 1 -1.632( 32) 0 7 7 H 5 1.073506( 6) 4 121.866( 20) 1 178.009( 33) 0 8 8 H 4 1.076901( 7) 1 115.379( 21) 5 177.738( 34) 0 9 9 H 5 4.248337( 8) 4 86.360( 22) 1 65.623( 35) 0 10 10 C 5 3.671252( 9) 4 73.363( 23) 1 67.732( 36) 0 11 11 C 10 1.315465( 10) 5 73.428( 24) 4 -52.838( 37) 0 12 12 H 10 1.074019( 11) 5 82.088( 25) 4 73.731( 38) 0 13 13 C 11 1.507515( 12) 10 124.888( 26) 5 67.658( 39) 0 14 14 H 11 1.076861( 13) 10 119.692( 27) 5 -109.974( 40) 0 15 15 H 13 1.085634( 14) 11 109.636( 28) 10 -222.273( 41) 0 16 16 H 13 1.084256( 15) 11 110.411( 29) 10 19.237( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085805 3 1 0 1.033068 0.000000 -0.329283 4 6 0 -0.713068 1.228248 -0.505799 5 6 0 -0.305509 1.975796 -1.508722 6 1 0 0.606962 1.766871 -2.035223 7 1 0 -0.868954 2.823810 -1.849039 8 1 0 -1.639566 1.461539 -0.008917 9 1 0 -1.028468 -1.409281 -3.971840 10 6 0 -1.282794 -1.260836 -2.939534 11 6 0 -0.431544 -1.520522 -1.970832 12 1 0 -2.268441 -0.883754 -2.739966 13 6 0 -0.700062 -1.297776 -0.504243 14 1 0 0.552519 -1.886995 -2.209472 15 1 0 -0.326471 -2.141769 0.067339 16 1 0 -1.766280 -1.222644 -0.322182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085805 0.000000 3 H 1.084277 1.752056 0.000000 4 C 1.507611 2.133135 2.142135 0.000000 5 C 2.504665 3.275465 2.662073 1.315593 0.000000 6 H 2.762675 3.637452 2.492716 2.090868 1.073991 7 H 3.485388 4.164408 3.728438 2.091510 1.073506 8 H 2.196441 2.454117 3.062956 1.076901 2.072096 9 H 4.338125 5.350102 4.416359 4.366861 4.248337 10 C 3.446176 4.408925 3.710301 3.527491 3.671252 11 C 2.526341 3.441112 2.674277 3.127510 3.528976 12 H 3.665277 4.534685 4.182388 3.445467 3.680501 13 C 1.558387 2.168539 2.172227 2.526058 3.446871 14 H 2.957667 3.837301 2.706804 3.769476 4.018509 15 H 2.167554 2.393957 2.567650 3.440198 4.408939 16 H 2.172188 2.568468 3.054710 2.673919 3.711030 6 7 8 9 10 6 H 0.000000 7 H 1.824860 0.000000 8 H 3.040729 2.415715 0.000000 9 H 4.063626 4.738226 4.931511 0.000000 10 C 3.681843 4.247914 4.015859 1.073486 0.000000 11 C 3.448129 4.367996 3.768437 2.091106 1.315465 12 H 3.973716 4.061815 3.654382 1.825164 1.074019 13 C 3.666643 4.338718 2.956659 3.484897 2.504313 14 H 3.658424 4.933780 4.567314 2.415299 2.072062 15 H 4.535365 5.350119 3.835865 4.164649 3.275956 16 H 4.183777 4.417044 2.705370 3.728163 2.661907 11 12 13 14 15 11 C 0.000000 12 H 2.090749 0.000000 13 C 1.507515 2.762188 0.000000 14 H 1.076861 3.040679 2.196348 0.000000 15 H 2.133338 3.637968 1.085634 2.453854 0.000000 16 H 2.142032 2.492527 1.084256 3.062687 1.752018 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.6793 H2-C1-C4=109.6028 H3-C1-C4=110.4111 C1-C4-C5=124.9014 C4-C5-H6=121.7614 C4-C5-H7=121.8663 H6-C5-H7=116.3714 C1-C4-H8=115.3795 C5-C4-H8=119.6811 C4-C5-H9= 86.36 H6-C5-H9= 72.8636 H7-C5-H9=110.8739 C4-C5-C10= 73.3628 H6-C5-C10= 82.1607 H7-C5-C10=115.6683 H9-C5-C10= 13.1612 C5-C10-C11= 73.4281 C5-C10-H12= 82.088 C11-C10-H12=121.7586 C10-C11-C13=124.8878 C10-C11-H14=119.692 C13-C11-H14=115.3816 C11-C13-H15=109.6357 C11-C13-H16=110.4109 H15-C13-H16=107.6897 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737372 1.127536 -0.250590 2 1 0 -1.196882 2.076002 0.010630 3 1 0 -0.747815 1.043220 -1.331533 4 6 0 -1.518420 -0.001491 0.372429 5 6 0 -1.821658 -1.130186 -0.231624 6 1 0 -1.544298 -1.317488 -1.252137 7 1 0 -2.354367 -1.915920 0.269631 8 1 0 -1.803003 0.146329 1.400474 9 1 0 2.353032 -1.916862 -0.269982 10 6 0 1.820276 -1.131276 0.231416 11 6 0 1.519146 -0.001945 -0.372222 12 1 0 1.541491 -1.318828 1.251524 13 6 0 0.738209 1.127118 0.250638 14 1 0 1.805208 0.146441 -1.399734 15 1 0 1.196980 2.075710 -0.010713 16 1 0 0.748568 1.042858 1.331566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0556673 2.6390550 1.9621584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6067093535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690522853 A.U. after 9 cycles Convg = 0.3895D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114300 0.000253010 -0.000021073 2 1 -0.000038229 -0.000068559 -0.000168416 3 1 -0.000004488 -0.000017883 -0.000048115 4 6 -0.000077506 0.000273076 -0.000061063 5 6 0.000346564 0.000659858 0.000711372 6 1 0.000043124 0.000126556 0.000010448 7 1 0.000065657 0.000087027 0.000084693 8 1 -0.000022832 -0.000035721 -0.000080321 9 1 -0.000105859 -0.000099010 -0.000035332 10 6 -0.000263547 -0.001052746 -0.000126302 11 6 0.000130527 -0.000071468 -0.000094840 12 1 -0.000029027 -0.000084342 -0.000122878 13 6 -0.000118112 -0.000084138 0.000069489 14 1 0.000018012 0.000083079 -0.000044568 15 1 -0.000039253 -0.000010842 -0.000074087 16 1 -0.000019329 0.000042100 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052746 RMS 0.000233647 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000168( 1) 3 H 1 0.000010( 2) 2 0.000078( 16) 4 C 1 -0.000182( 3) 3 -0.000014( 17) 2 0.000134( 30) 0 5 C 4 -0.000510( 4) 1 -0.000684( 18) 3 0.000035( 31) 0 6 H 5 0.000007( 5) 4 0.000176( 19) 1 -0.000176( 32) 0 7 H 5 0.000007( 6) 4 0.000003( 20) 1 0.000237( 33) 0 8 H 4 -0.000025( 7) 1 0.000044( 21) 5 -0.000156( 34) 0 9 H 5 0.000117( 8) 4 -0.000440( 22) 1 0.000593( 35) 0 10 C 5 0.001277( 9) 4 -0.000178( 23) 1 -0.000628( 36) 0 11 C 10 -0.000115( 10) 5 0.000323( 24) 4 0.000065( 37) 0 12 H 10 -0.000026( 11) 5 0.000259( 25) 4 0.000157( 38) 0 13 C 11 0.000020( 12) 10 -0.000352( 26) 5 0.000227( 39) 0 14 H 11 -0.000002( 13) 10 -0.000086( 27) 5 0.000152( 40) 0 15 H 13 -0.000044( 14) 11 -0.000113( 28) 10 -0.000090( 41) 0 16 H 13 0.000022( 15) 11 0.000006( 29) 10 -0.000078( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001277086 RMS 0.000309546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 99 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36863 B2 0.00348 0.37014 B3 0.01141 0.00759 0.45908 B4 0.00157 -0.00844 0.10177 0.82311 B5 -0.00196 -0.00074 -0.00218 -0.00206 0.39608 B6 0.00003 -0.00032 0.00505 0.00900 0.00355 B7 0.00054 -0.00098 0.00534 0.00329 -0.00015 B8 0.00537 -0.00242 0.00517 -0.00264 -0.00178 B9 0.01101 0.01556 -0.05584 -0.06490 -0.00353 B10 -0.00797 -0.00172 -0.03611 -0.01648 0.00123 B11 0.01011 0.00003 0.00690 0.00828 -0.00482 B12 -0.00892 0.00283 0.03661 -0.01682 0.00076 B13 -0.00176 -0.00076 -0.00444 -0.00022 -0.00013 B14 0.00393 0.00347 -0.00887 -0.00389 -0.00124 B15 0.00211 -0.00050 0.00728 -0.00262 0.00049 A1 0.00606 0.02348 -0.04190 -0.03847 0.00080 A2 -0.00703 0.00811 0.00677 0.00696 0.00065 A3 0.03276 -0.03200 0.12005 0.29421 -0.01932 A4 -0.00431 0.00009 -0.01570 0.02007 0.00584 A5 0.00076 -0.00065 0.00871 0.02637 -0.01867 A6 -0.00210 0.00471 0.03603 -0.04125 -0.00469 A7 0.02748 0.00067 -0.02613 -0.06065 0.00334 A8 0.01488 0.00960 -0.06045 0.08971 -0.00036 A9 -0.01398 0.02803 -0.37920 -0.40789 0.01500 A10 0.00342 0.00408 0.02165 0.00581 -0.00128 A11 0.00605 -0.02017 -0.14129 0.00665 -0.00263 A12 -0.00428 -0.00190 -0.00482 -0.01356 -0.00081 A13 -0.00106 -0.00280 0.04288 0.02883 0.00191 A14 0.00056 -0.00108 -0.01324 0.01774 0.00213 D1 0.00642 -0.00099 0.02006 -0.04800 -0.00184 D2 -0.01194 0.01301 -0.00605 -0.08042 -0.00283 D3 0.00266 -0.00310 -0.00949 0.00230 0.00089 D4 0.00818 -0.00094 0.00193 0.00573 0.00282 D5 -0.00388 -0.00101 -0.00707 0.00702 0.00210 D6 -0.03908 0.00055 -0.00798 -0.05553 -0.00694 D7 0.02588 0.04329 0.05153 -0.02059 0.00254 D8 -0.03781 0.04281 0.09284 -0.22452 0.01001 D9 0.00517 0.00238 -0.00726 -0.00790 -0.00097 D10 -0.01209 0.02574 -0.15220 -0.35491 0.01153 D11 0.00560 -0.00186 0.00091 0.00469 -0.00037 D12 -0.00574 0.00216 0.06934 0.04882 0.00237 D13 -0.00136 0.00265 0.00758 -0.04334 0.00019 B6 B7 B8 B9 B10 B6 0.39417 B7 0.00157 0.38852 B8 0.00056 -0.00072 0.17809 B9 -0.00002 0.00018 -0.11821 0.39408 B10 0.00408 0.00390 0.00613 -0.05079 0.80664 B11 -0.00156 0.00115 0.00887 -0.00256 0.00254 B12 0.00197 0.00304 0.00110 -0.07536 0.08576 B13 0.00024 -0.00150 -0.00369 0.00247 0.01020 B14 -0.00334 -0.00025 0.00116 0.00524 0.01377 B15 -0.00035 0.00066 0.00191 0.00838 -0.00402 A1 -0.00053 0.00199 -0.00265 -0.01751 0.01142 A2 -0.00180 0.00530 -0.00285 -0.00331 0.00539 A3 0.00992 -0.02859 0.00960 -0.04717 -0.00593 A4 -0.01886 0.00291 0.00001 -0.01019 -0.00740 A5 0.00243 -0.00239 0.00328 -0.00481 -0.01027 A6 0.00020 -0.00020 0.00260 0.00677 -0.01262 A7 0.00545 0.00510 1.43637 -0.81922 0.07251 A8 -0.00883 -0.01800 -1.43386 1.75808 -0.38832 A9 0.00458 -0.00070 0.03396 0.94002 0.13023 A10 -0.00127 -0.00154 0.00582 0.02449 0.00767 A11 -0.00164 0.00546 0.02073 -0.04825 0.33349 A12 -0.00005 0.00046 -0.00439 0.00980 0.04713 A13 0.00331 0.00034 0.00087 -0.03146 -0.02574 A14 -0.00040 0.00065 0.00413 -0.01839 0.02144 D1 0.00107 0.00175 0.00974 -0.04756 0.05008 D2 0.00206 0.00186 0.00239 -0.00153 0.00871 D3 -0.00131 -0.00123 0.00418 -0.02462 -0.00199 D4 0.00173 0.00229 0.00202 0.00381 -0.00317 D5 -0.00016 0.00262 -0.00021 0.00035 -0.00186 D6 0.00303 -0.00133 -0.22902 0.16223 0.13191 D7 0.00094 -0.00142 0.20317 0.40541 -0.41356 D8 0.00821 0.00646 -0.00903 0.16294 -0.19988 D9 -0.00327 0.00035 -0.00929 0.00708 0.03761 D10 0.00795 0.00310 0.02562 0.52094 -0.03692 D11 -0.00016 0.00055 0.01505 -0.01465 0.00555 D12 0.00170 0.00018 -0.00391 -0.02481 -0.04619 D13 0.00118 -0.00022 -0.00283 0.04780 -0.04046 B11 B12 B13 B14 B15 B11 0.39711 B12 -0.00400 0.42072 B13 -0.00212 0.00753 0.38627 B14 0.00399 0.01311 0.00157 0.37167 B15 0.00056 0.00358 -0.00012 0.00556 0.37098 A1 0.00068 0.02589 -0.00174 -0.00050 -0.00010 A2 0.00430 -0.01695 -0.00268 0.00025 0.00030 A3 -0.00344 -0.11366 0.00419 -0.00762 -0.01123 A4 -0.00137 0.00334 -0.00050 0.00325 -0.00179 A5 0.00282 -0.00284 -0.00146 0.00457 0.00260 A6 -0.00218 -0.00452 0.00012 -0.00055 0.00194 A7 0.07344 0.02044 0.01107 0.01131 0.00042 A8 -0.12600 -0.38948 -0.00200 -0.01356 0.02371 A9 -0.06063 -0.09645 -0.00160 0.04448 0.00686 A10 0.00441 -0.00467 -0.00406 0.00145 0.00368 A11 -0.01721 0.05649 -0.02232 0.02978 -0.03631 A12 0.00260 -0.03090 0.00238 0.00082 -0.00427 A13 -0.00091 0.05010 0.00023 0.00198 -0.01067 A14 -0.00009 0.04339 0.00588 -0.00755 -0.00181 D1 0.00182 0.06244 0.00112 0.00214 0.00042 D2 -0.00235 0.06767 0.00160 -0.00212 0.00279 D3 -0.00129 0.00467 0.00334 -0.00033 -0.00243 D4 0.00253 0.00083 -0.00245 -0.00474 -0.00110 D5 -0.00421 -0.00116 0.00021 -0.00411 -0.00136 D6 -0.11572 0.03209 0.00700 0.00460 0.00807 D7 0.08525 -0.17412 -0.00390 -0.00690 0.02121 D8 -0.03142 0.09250 -0.00151 -0.01085 0.03400 D9 0.00849 -0.00139 0.00388 0.00729 0.00296 D10 -0.04377 0.01368 0.00846 0.00615 0.02885 D11 -0.00069 0.00548 -0.00328 -0.00382 0.00079 D12 -0.00598 -0.01320 0.00397 0.00198 0.01542 D13 -0.00702 0.00599 -0.00249 -0.01811 -0.00361 A1 A2 A3 A4 A5 A1 0.26814 A2 0.07089 0.30203 A3 -0.13447 0.09821 1.39177 A4 -0.00016 -0.00064 -0.03848 0.27028 A5 0.00030 -0.00292 0.01386 0.09865 0.26637 A6 0.00219 0.02664 0.14551 -0.01517 0.00613 A7 0.01241 0.00543 0.17748 -0.00862 0.02855 A8 -0.27529 -0.01366 0.56035 -0.03706 -0.03712 A9 -0.05173 -0.04488 -0.12181 -0.02686 -0.02944 A10 -0.00460 -0.00011 0.03215 -0.00960 0.00580 A11 -0.00401 0.06540 0.45334 -0.00641 -0.00171 A12 0.00661 0.00762 -0.01703 -0.00249 -0.00345 A13 -0.00832 -0.00779 0.00582 -0.00186 -0.00435 A14 0.00018 0.00374 0.10129 0.00144 0.00318 D1 -0.00382 -0.07272 -0.15126 -0.00743 0.00320 D2 0.08432 -0.05635 -0.35299 -0.00848 0.00400 D3 -0.00868 -0.01111 -0.00366 0.00279 -0.01038 D4 -0.00427 -0.00151 -0.01917 0.01671 -0.00394 D5 -0.00104 -0.00106 0.00248 -0.00120 0.00346 D6 0.00183 -0.01821 -0.12844 -0.02545 -0.02154 D7 -0.05346 -0.08482 -0.11333 -0.01316 0.02788 D8 0.07431 -0.14669 -0.97032 -0.00027 0.01449 D9 -0.00019 0.00402 -0.02479 -0.00148 0.00128 D10 -0.01203 -0.10251 -0.63609 -0.02172 -0.01499 D11 0.00173 0.00436 0.00772 0.00546 0.00610 D12 -0.00550 -0.00146 0.01875 0.00253 0.00459 D13 0.00210 -0.01147 -0.14525 -0.00020 -0.00318 A6 A7 A8 A9 A10 A6 0.29814 A7 0.03120 15.80800 A8 0.02616 -15.51350 20.08423 A9 0.01202 0.04791 3.30552 5.14892 A10 0.00381 -0.06628 0.15301 0.13662 0.17060 A11 -0.02140 0.26557 -0.34631 0.75509 0.02311 A12 -0.00267 -0.02196 0.03488 0.05422 -0.00251 A13 0.00193 -0.00392 -0.04436 -0.28076 -0.00882 A14 0.00130 0.04453 -0.05638 -0.00167 -0.00689 D1 -0.00775 0.06473 -0.43875 -0.05795 -0.00487 D2 -0.00371 0.02496 -0.41993 -0.00416 0.00284 D3 0.00004 0.04740 -0.04092 -0.05682 -0.01220 D4 -0.00828 0.02928 -0.07778 -0.03863 -0.00624 D5 -0.01735 -0.02255 0.04987 0.01520 -0.00830 D6 -0.01031 -2.04156 2.17824 0.02338 0.20344 D7 0.02504 1.90407 0.26977 1.71714 -0.12283 D8 0.02623 -0.09185 0.23072 0.09493 0.00673 D9 -0.00368 -0.02094 -0.00386 0.00277 0.05140 D10 0.01601 -0.01215 1.72214 2.48893 0.02891 D11 0.00311 -0.02463 0.03757 -0.01450 -0.04397 D12 0.00017 -0.06133 0.02312 -0.33674 0.00039 D13 0.00601 0.01449 0.08262 0.02314 0.01093 A11 A12 A13 A14 D1 A11 1.41029 A12 0.16237 0.31104 A13 -0.08836 0.00398 0.29365 A14 0.10538 -0.02588 0.06237 0.29476 D1 0.02467 -0.00268 0.00326 -0.00232 0.24530 D2 -0.12920 -0.00067 -0.00053 -0.00961 0.12694 D3 -0.02495 -0.00178 0.00374 0.01044 0.00714 D4 -0.01850 0.00441 -0.00048 -0.00218 0.00019 D5 -0.00072 -0.00092 0.00527 -0.00211 0.00291 D6 -0.05523 -0.01984 0.00984 -0.00001 -0.03436 D7 -0.53405 0.02023 -0.02154 -0.09680 -0.09931 D8 -0.95846 -0.01924 0.07899 -0.18999 0.05093 D9 -0.00957 0.01335 -0.00245 0.00925 0.00253 D10 -0.23003 -0.00334 -0.07164 -0.13624 0.00336 D11 0.00918 0.01189 0.00084 0.00075 0.00370 D12 -0.16991 -0.00047 0.00482 -0.06998 -0.00682 D13 -0.16300 0.00324 0.06317 -0.00526 0.00100 D2 D3 D4 D5 D6 D2 0.26953 D3 -0.00479 0.10711 D4 -0.01457 -0.01325 0.11483 D5 0.01075 -0.03250 -0.02846 0.11281 D6 0.00508 -0.02668 -0.00911 -0.00017 4.32378 D7 0.12104 -0.03720 -0.03226 -0.01482 -4.09524 D8 0.33001 -0.02469 0.00087 -0.02700 0.69471 D9 -0.00074 -0.00021 -0.00026 -0.00330 0.42865 D10 0.12444 -0.04453 -0.03605 0.01210 0.16159 D11 -0.00088 0.00047 -0.00458 0.00062 0.02779 D12 -0.00325 0.00076 0.00825 -0.00324 0.00790 D13 0.02075 -0.00662 -0.00348 0.00676 0.02414 D7 D8 D9 D10 D11 D7 5.96233 D8 0.41960 1.91111 D9 -0.44008 -0.13385 0.24534 D10 1.21324 1.07011 0.00782 2.14868 D11 -0.01834 0.00183 0.02133 -0.02532 0.10580 D12 0.01584 0.08796 -0.00570 -0.08371 -0.00726 D13 0.12153 0.28037 -0.00403 0.25516 -0.00615 D12 D13 D12 0.22256 D13 -0.08688 0.23065 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 147.27985 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 55 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05187 -0.00005 -0.00016 0.00003 -0.00013 2.05174 B2 2.04899 -0.00001 0.00000 -0.00004 -0.00004 2.04895 B3 2.84897 0.00002 0.00007 0.00014 0.00020 2.84917 B4 2.48611 -0.00001 0.00003 -0.00004 -0.00001 2.48610 B5 2.02955 -0.00001 -0.00003 0.00000 -0.00003 2.02952 B6 2.02863 0.00000 0.00000 -0.00001 0.00000 2.02863 B7 2.03505 0.00000 -0.00001 0.00002 0.00001 2.03506 B8 8.02819 -0.00005 0.00035 -0.00003 0.00033 8.02852 B9 6.93766 0.00002 0.00005 0.00020 0.00026 6.93792 B10 2.48587 0.00002 0.00004 -0.00001 0.00003 2.48590 B11 2.02960 -0.00006 -0.00017 -0.00001 -0.00018 2.02942 B12 2.84879 0.00004 0.00000 0.00018 0.00018 2.84897 B13 2.03497 -0.00002 -0.00001 -0.00004 -0.00006 2.03492 B14 2.05155 -0.00001 -0.00002 0.00001 0.00000 2.05155 B15 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A1 1.87936 0.00003 0.00008 0.00013 0.00020 1.87956 A2 1.92704 0.00000 0.00000 -0.00006 -0.00006 1.92698 A3 2.17994 -0.00001 -0.00003 0.00004 0.00002 2.17996 A4 2.12514 0.00005 0.00009 0.00012 0.00021 2.12534 A5 2.12697 0.00002 -0.00001 0.00012 0.00011 2.12708 A6 2.01375 0.00002 0.00005 0.00007 0.00012 2.01387 A7 1.50727 -0.00006 0.00003 0.00017 0.00021 1.50747 A8 1.28042 0.00007 0.00011 0.00017 0.00029 1.28071 A9 1.28156 -0.00001 -0.00007 -0.00012 -0.00019 1.28137 A10 1.43271 -0.00002 -0.00011 -0.00007 -0.00018 1.43253 A11 2.17970 0.00002 0.00008 0.00006 0.00013 2.17984 A12 2.08902 -0.00001 -0.00006 -0.00004 -0.00010 2.08892 A13 1.91350 -0.00001 -0.00009 0.00009 0.00000 1.91350 A14 1.92703 0.00000 -0.00002 -0.00013 -0.00015 1.92688 D1 2.08786 0.00003 -0.00008 0.00012 0.00004 2.08790 D2 0.33381 0.00001 0.00011 0.00036 0.00047 0.33428 D3 -0.02849 0.00003 -0.00007 0.00046 0.00039 -0.02810 D4 3.10684 0.00003 0.00007 0.00035 0.00042 3.10726 D5 3.10212 -0.00002 0.00013 -0.00019 -0.00007 3.10205 D6 1.14533 0.00000 -0.00009 -0.00032 -0.00041 1.14492 D7 1.18215 -0.00006 -0.00009 -0.00031 -0.00041 1.18174 D8 -0.92219 -0.00001 0.00015 -0.00010 0.00005 -0.92214 D9 1.28685 0.00004 0.00021 0.00016 0.00037 1.28722 D10 1.18085 0.00001 0.00000 0.00022 0.00021 1.18106 D11 -1.91941 0.00003 -0.00014 0.00028 0.00014 -1.91927 D12 -3.87940 -0.00004 -0.00015 -0.00034 -0.00049 -3.87990 D13 0.33575 -0.00002 -0.00016 -0.00020 -0.00035 0.33539 Item Value Threshold Pt 99 Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in energy=-1.525470D-07 Optimization completed. -- Optimized point # 99 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0857 -DE/DX = -0.0002 ! ! B2 1.0843 -DE/DX = 0.0 ! ! B3 1.5077 -DE/DX = -0.0002 ! ! B4 1.3156 -DE/DX = -0.0005 ! ! B5 1.074 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0769 -DE/DX = 0.0 ! ! B8 4.2485 -DE/DX = 0.0001 ! ! B9 3.6714 -DE/DX = 0.0013 ! ! B10 1.3155 -DE/DX = -0.0001 ! ! B11 1.0739 -DE/DX = 0.0 ! ! B12 1.5076 -DE/DX = 0.0 ! ! B13 1.0768 -DE/DX = 0.0 ! ! B14 1.0856 -DE/DX = 0.0 ! ! B15 1.0843 -DE/DX = 0.0 ! ! A1 107.691 -DE/DX = 0.0001 ! ! A2 110.4079 -DE/DX = 0.0 ! ! A3 124.9023 -DE/DX = -0.0007 ! ! A4 121.7733 -DE/DX = 0.0002 ! ! A5 121.8727 -DE/DX = 0.0 ! ! A6 115.3865 -DE/DX = 0.0 ! ! A7 86.3719 -DE/DX = -0.0004 ! ! A8 73.3793 -DE/DX = -0.0002 ! ! A9 73.417 -DE/DX = 0.0003 ! ! A10 82.0779 -DE/DX = 0.0003 ! ! A11 124.8954 -DE/DX = -0.0004 ! ! A12 119.6862 -DE/DX = -0.0001 ! ! A13 109.6355 -DE/DX = -0.0001 ! ! A14 110.4023 -DE/DX = 0.0 ! ! D1 119.6277 -DE/DX = 0.0001 ! ! D2 19.153 -DE/DX = 0.0 ! ! D3 -1.6097 -DE/DX = -0.0002 ! ! D4 178.0331 -DE/DX = 0.0002 ! ! D5 177.7345 -DE/DX = -0.0002 ! ! D6 65.5991 -DE/DX = 0.0006 ! ! D7 67.7086 -DE/DX = -0.0006 ! ! D8 -52.8349 -DE/DX = 0.0001 ! ! D9 73.7524 -DE/DX = 0.0002 ! ! D10 67.6699 -DE/DX = 0.0002 ! ! D11 -109.966 -DE/DX = 0.0002 ! ! D12 -222.3017 -DE/DX = -0.0001 ! ! D13 19.2167 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.09323 NET REACTION COORDINATE UP TO THIS POINT = 9.76672 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 3 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.070904( 1) 3 3 H 1 1.084295( 2) 2 108.153( 16) 4 4 C 1 1.508720( 3) 3 110.491( 17) 2 120.259( 30) 0 5 5 C 4 1.313813( 4) 1 124.870( 18) 3 18.474( 31) 0 6 6 H 5 1.075933( 5) 4 122.190( 19) 1 -1.245( 32) 0 7 7 H 5 1.073314( 6) 4 121.929( 20) 1 178.413( 33) 0 8 8 H 4 1.073961( 7) 1 115.422( 21) 5 177.663( 34) 0 9 9 H 5 4.266503( 8) 4 86.057( 22) 1 65.929( 35) 0 10 10 C 5 3.686394( 9) 4 73.123( 23) 1 67.912( 36) 0 11 11 C 10 1.316124( 10) 5 73.069( 24) 4 -53.064( 37) 0 12 12 H 10 1.072666( 11) 5 82.269( 25) 4 74.153( 38) 0 13 13 C 11 1.509212( 12) 10 124.873( 26) 5 67.929( 39) 0 14 14 H 11 1.075406( 13) 10 119.497( 27) 5 -109.707( 40) 0 15 15 H 13 1.081270( 14) 11 109.338( 28) 10 -222.921( 41) 0 16 16 H 13 1.085307( 15) 11 110.455( 29) 10 18.509( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070904 3 1 0 1.030327 0.000000 -0.337819 4 6 0 -0.723723 1.220720 -0.512156 5 6 0 -0.322127 1.965475 -1.517225 6 1 0 0.589510 1.763581 -2.051815 7 1 0 -0.888079 2.811078 -1.858780 8 1 0 -1.650481 1.447857 -0.019285 9 1 0 -1.047416 -1.456866 -3.959475 10 6 0 -1.290517 -1.300783 -2.925514 11 6 0 -0.430619 -1.540173 -1.958327 12 1 0 -2.277862 -0.927335 -2.734990 13 6 0 -0.695943 -1.308294 -0.490827 14 1 0 0.555204 -1.894201 -2.201872 15 1 0 -0.317762 -2.146354 0.078189 16 1 0 -1.762695 -1.233791 -0.305406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070904 0.000000 3 H 1.084295 1.745301 0.000000 4 C 1.508720 2.126032 2.144118 0.000000 5 C 2.503764 3.265773 2.661433 1.313813 0.000000 6 H 2.769058 3.634435 2.498463 2.095192 1.075933 7 H 3.485097 4.156187 3.727702 2.090370 1.073314 8 H 2.195620 2.451304 3.063411 1.073961 2.067916 9 H 4.347066 5.340810 4.422201 4.377013 4.266503 10 C 3.451971 4.396457 3.711404 3.536033 3.686394 11 C 2.528361 3.425464 2.670682 3.130471 3.534955 12 H 3.678149 4.531384 4.189331 3.459838 3.698135 13 C 1.561051 2.152899 2.171417 2.529256 3.451202 14 H 2.957108 3.821951 2.699710 3.767429 4.016908 15 H 2.171156 2.386062 2.568510 3.442455 4.410499 16 H 2.173156 2.554127 3.053565 2.673356 3.712014 6 7 8 9 10 6 H 0.000000 7 H 1.821478 0.000000 8 H 3.041121 2.413165 0.000000 9 H 4.085336 4.759585 4.932159 0.000000 10 C 3.699754 4.266999 4.016312 1.073561 0.000000 11 C 3.458929 4.376363 3.765138 2.095703 1.316124 12 H 3.991188 4.083500 3.661994 1.814872 1.072666 13 C 3.677701 4.344816 2.954634 3.489574 2.506248 14 H 3.661019 4.933601 4.560491 2.418433 2.069417 15 H 4.543968 5.352872 3.834578 4.160591 3.268559 16 H 4.191307 4.420281 2.699202 3.730095 2.663157 11 12 13 14 15 11 C 0.000000 12 H 2.095490 0.000000 13 C 1.509212 2.771979 0.000000 14 H 1.075406 3.040609 2.199165 0.000000 15 H 2.127814 3.638952 1.081270 2.454451 0.000000 16 H 2.144864 2.502437 1.085307 3.066819 1.751498 16 16 H 0.000000 Interatomic angles: H2-C1-H3=108.1531 H2-C1-C4=109.8442 H3-C1-C4=110.4907 C1-C4-C5=124.8701 C4-C5-H6=122.1898 C4-C5-H7=121.9287 H6-C5-H7=115.8806 C1-C4-H8=115.4217 C5-C4-H8=119.6675 C4-C5-H9= 86.057 H6-C5-H9= 73.0883 H7-C5-H9=111.1103 C4-C5-C10= 73.1235 H6-C5-C10= 82.3285 H7-C5-C10=115.9742 H9-C5-C10= 13.0791 C5-C10-C11= 73.0695 C5-C10-H12= 82.2687 C11-C10-H12=122.2887 C10-C11-C13=124.8728 C10-C11-H14=119.4974 C13-C11-H14=115.5912 C11-C13-H15=109.3375 C11-C13-H16=110.4548 H15-C13-H16=107.883 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739369 1.127540 0.250468 2 1 0 1.184160 2.065745 -0.011771 3 1 0 0.745812 1.040986 1.331284 4 6 0 1.520316 -0.001973 -0.374478 5 6 0 1.829193 -1.126505 0.230605 6 1 0 1.555612 -1.321297 1.252779 7 1 0 2.366448 -1.910480 -0.268139 8 1 0 1.797095 0.142160 -1.402103 9 1 0 -2.363267 -1.917199 0.264218 10 6 0 -1.828215 -1.129012 -0.230771 11 6 0 -1.519101 -0.002240 0.375047 12 1 0 -1.554191 -1.326046 -1.248956 13 6 0 -0.739048 1.128109 -0.250693 14 1 0 -1.797916 0.139543 1.403957 15 1 0 -1.201797 2.069899 0.010150 16 1 0 -0.747040 1.041173 -1.332483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0637230 2.6260547 1.9568310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5349548412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690329296 A.U. after 13 cycles Convg = 0.4990D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134037 -0.002020076 -0.010495834 2 1 0.000717973 0.001018221 0.010522891 3 1 0.000046050 0.000476241 0.000407517 4 6 0.001808874 -0.002352806 0.000458454 5 6 0.002178818 0.002485323 -0.002440295 6 1 -0.000817611 -0.000207120 0.001504446 7 1 -0.000595385 0.000062334 0.000114164 8 1 -0.001654999 0.000565236 0.001263832 9 1 0.001380090 -0.000420255 0.000196714 10 6 0.000103880 -0.000715039 -0.001172447 11 6 -0.002654600 0.000841962 -0.000742309 12 1 -0.000959554 -0.000158100 0.001740399 13 6 -0.001150590 0.003252662 -0.003615336 14 1 0.000961286 -0.000643306 0.000276720 15 1 0.001071921 -0.001757962 0.002281794 16 1 0.000697885 -0.000427316 -0.000300709 ------------------------------------------------------------------- Cartesian Forces: Max 0.010522891 RMS 0.002561737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.010523( 1) 3 H 1 -0.000083( 2) 2 -0.001453( 16) 4 C 1 0.000395( 3) 3 -0.000606( 17) 2 -0.001958( 30) 0 5 C 4 0.003027( 4) 1 0.001546( 18) 3 -0.001038( 31) 0 6 H 5 -0.001401( 5) 4 -0.001854( 19) 1 -0.000729( 32) 0 7 H 5 0.000327( 6) 4 -0.000972( 20) 1 -0.000322( 33) 0 8 H 4 0.002128( 7) 1 -0.000205( 21) 5 0.000631( 34) 0 9 H 5 -0.000010( 8) 4 0.000262( 22) 1 -0.011708( 35) 0 10 C 5 0.000744( 9) 4 0.001119( 23) 1 0.012536( 36) 0 11 C 10 -0.002475( 10) 5 -0.006270( 24) 4 0.000848( 37) 0 12 H 10 0.001137( 11) 5 -0.000245( 25) 4 -0.003280( 38) 0 13 C 11 -0.001534( 12) 10 -0.001848( 26) 5 -0.003176( 39) 0 14 H 11 0.001030( 13) 10 0.001030( 27) 5 -0.000548( 40) 0 15 H 13 0.002938( 14) 11 0.001705( 28) 10 0.000659( 41) 0 16 H 13 -0.000767( 15) 11 -0.000466( 29) 10 0.000668( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012536060 RMS 0.003544862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt100 Step number 1 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36863 B2 0.00348 0.37014 B3 0.01141 0.00759 0.45908 B4 0.00157 -0.00844 0.10177 0.82311 B5 -0.00196 -0.00074 -0.00218 -0.00206 0.39608 B6 0.00003 -0.00032 0.00505 0.00900 0.00355 B7 0.00054 -0.00098 0.00534 0.00329 -0.00015 B8 0.00537 -0.00242 0.00517 -0.00264 -0.00178 B9 0.01101 0.01556 -0.05584 -0.06490 -0.00353 B10 -0.00797 -0.00172 -0.03611 -0.01648 0.00123 B11 0.01011 0.00003 0.00690 0.00828 -0.00482 B12 -0.00892 0.00283 0.03661 -0.01682 0.00076 B13 -0.00176 -0.00076 -0.00444 -0.00022 -0.00013 B14 0.00393 0.00347 -0.00887 -0.00389 -0.00124 B15 0.00211 -0.00050 0.00728 -0.00262 0.00049 A1 0.00606 0.02348 -0.04190 -0.03847 0.00080 A2 -0.00703 0.00811 0.00677 0.00696 0.00065 A3 0.03276 -0.03200 0.12005 0.29421 -0.01932 A4 -0.00431 0.00009 -0.01570 0.02007 0.00584 A5 0.00076 -0.00065 0.00871 0.02637 -0.01867 A6 -0.00210 0.00471 0.03603 -0.04125 -0.00469 A7 0.02748 0.00067 -0.02613 -0.06065 0.00334 A8 0.01488 0.00960 -0.06045 0.08971 -0.00036 A9 -0.01398 0.02803 -0.37920 -0.40789 0.01500 A10 0.00342 0.00408 0.02165 0.00581 -0.00128 A11 0.00605 -0.02017 -0.14129 0.00665 -0.00263 A12 -0.00428 -0.00190 -0.00482 -0.01356 -0.00081 A13 -0.00106 -0.00280 0.04288 0.02883 0.00191 A14 0.00056 -0.00108 -0.01324 0.01774 0.00213 D1 0.00642 -0.00099 0.02006 -0.04800 -0.00184 D2 -0.01194 0.01301 -0.00605 -0.08042 -0.00283 D3 0.00266 -0.00310 -0.00949 0.00230 0.00089 D4 0.00818 -0.00094 0.00193 0.00573 0.00282 D5 -0.00388 -0.00101 -0.00707 0.00702 0.00210 D6 -0.03908 0.00055 -0.00798 -0.05553 -0.00694 D7 0.02588 0.04329 0.05153 -0.02059 0.00254 D8 -0.03781 0.04281 0.09284 -0.22452 0.01001 D9 0.00517 0.00238 -0.00726 -0.00790 -0.00097 D10 -0.01209 0.02574 -0.15220 -0.35491 0.01153 D11 0.00560 -0.00186 0.00091 0.00469 -0.00037 D12 -0.00574 0.00216 0.06934 0.04882 0.00237 D13 -0.00136 0.00265 0.00758 -0.04334 0.00019 B6 B7 B8 B9 B10 B6 0.39417 B7 0.00157 0.38852 B8 0.00056 -0.00072 0.17809 B9 -0.00002 0.00018 -0.11821 0.39408 B10 0.00408 0.00390 0.00613 -0.05079 0.80664 B11 -0.00156 0.00115 0.00887 -0.00256 0.00254 B12 0.00197 0.00304 0.00110 -0.07536 0.08576 B13 0.00024 -0.00150 -0.00369 0.00247 0.01020 B14 -0.00334 -0.00025 0.00116 0.00524 0.01377 B15 -0.00035 0.00066 0.00191 0.00838 -0.00402 A1 -0.00053 0.00199 -0.00265 -0.01751 0.01142 A2 -0.00180 0.00530 -0.00285 -0.00331 0.00539 A3 0.00992 -0.02859 0.00960 -0.04717 -0.00593 A4 -0.01886 0.00291 0.00001 -0.01019 -0.00740 A5 0.00243 -0.00239 0.00328 -0.00481 -0.01027 A6 0.00020 -0.00020 0.00260 0.00677 -0.01262 A7 0.00545 0.00510 1.43637 -0.81922 0.07251 A8 -0.00883 -0.01800 -1.43386 1.75808 -0.38832 A9 0.00458 -0.00070 0.03396 0.94002 0.13023 A10 -0.00127 -0.00154 0.00582 0.02449 0.00767 A11 -0.00164 0.00546 0.02073 -0.04825 0.33349 A12 -0.00005 0.00046 -0.00439 0.00980 0.04713 A13 0.00331 0.00034 0.00087 -0.03146 -0.02574 A14 -0.00040 0.00065 0.00413 -0.01839 0.02144 D1 0.00107 0.00175 0.00974 -0.04756 0.05008 D2 0.00206 0.00186 0.00239 -0.00153 0.00871 D3 -0.00131 -0.00123 0.00418 -0.02462 -0.00199 D4 0.00173 0.00229 0.00202 0.00381 -0.00317 D5 -0.00016 0.00262 -0.00021 0.00035 -0.00186 D6 0.00303 -0.00133 -0.22902 0.16223 0.13191 D7 0.00094 -0.00142 0.20317 0.40541 -0.41356 D8 0.00821 0.00646 -0.00903 0.16294 -0.19988 D9 -0.00327 0.00035 -0.00929 0.00708 0.03761 D10 0.00795 0.00310 0.02562 0.52094 -0.03692 D11 -0.00016 0.00055 0.01505 -0.01465 0.00555 D12 0.00170 0.00018 -0.00391 -0.02481 -0.04619 D13 0.00118 -0.00022 -0.00283 0.04780 -0.04046 B11 B12 B13 B14 B15 B11 0.39711 B12 -0.00400 0.42072 B13 -0.00212 0.00753 0.38627 B14 0.00399 0.01311 0.00157 0.37167 B15 0.00056 0.00358 -0.00012 0.00556 0.37098 A1 0.00068 0.02589 -0.00174 -0.00050 -0.00010 A2 0.00430 -0.01695 -0.00268 0.00025 0.00030 A3 -0.00344 -0.11366 0.00419 -0.00762 -0.01123 A4 -0.00137 0.00334 -0.00050 0.00325 -0.00179 A5 0.00282 -0.00284 -0.00146 0.00457 0.00260 A6 -0.00218 -0.00452 0.00012 -0.00055 0.00194 A7 0.07344 0.02044 0.01107 0.01131 0.00042 A8 -0.12600 -0.38948 -0.00200 -0.01356 0.02371 A9 -0.06063 -0.09645 -0.00160 0.04448 0.00686 A10 0.00441 -0.00467 -0.00406 0.00145 0.00368 A11 -0.01721 0.05649 -0.02232 0.02978 -0.03631 A12 0.00260 -0.03090 0.00238 0.00082 -0.00427 A13 -0.00091 0.05010 0.00023 0.00198 -0.01067 A14 -0.00009 0.04339 0.00588 -0.00755 -0.00181 D1 0.00182 0.06244 0.00112 0.00214 0.00042 D2 -0.00235 0.06767 0.00160 -0.00212 0.00279 D3 -0.00129 0.00467 0.00334 -0.00033 -0.00243 D4 0.00253 0.00083 -0.00245 -0.00474 -0.00110 D5 -0.00421 -0.00116 0.00021 -0.00411 -0.00136 D6 -0.11572 0.03209 0.00700 0.00460 0.00807 D7 0.08525 -0.17412 -0.00390 -0.00690 0.02121 D8 -0.03142 0.09250 -0.00151 -0.01085 0.03400 D9 0.00849 -0.00139 0.00388 0.00729 0.00296 D10 -0.04377 0.01368 0.00846 0.00615 0.02885 D11 -0.00069 0.00548 -0.00328 -0.00382 0.00079 D12 -0.00598 -0.01320 0.00397 0.00198 0.01542 D13 -0.00702 0.00599 -0.00249 -0.01811 -0.00361 A1 A2 A3 A4 A5 A1 0.26814 A2 0.07089 0.30203 A3 -0.13447 0.09821 1.39177 A4 -0.00016 -0.00064 -0.03848 0.27028 A5 0.00030 -0.00292 0.01386 0.09865 0.26637 A6 0.00219 0.02664 0.14551 -0.01517 0.00613 A7 0.01241 0.00543 0.17748 -0.00862 0.02855 A8 -0.27529 -0.01366 0.56035 -0.03706 -0.03712 A9 -0.05173 -0.04488 -0.12181 -0.02686 -0.02944 A10 -0.00460 -0.00011 0.03215 -0.00960 0.00580 A11 -0.00401 0.06540 0.45334 -0.00641 -0.00171 A12 0.00661 0.00762 -0.01703 -0.00249 -0.00345 A13 -0.00832 -0.00779 0.00582 -0.00186 -0.00435 A14 0.00018 0.00374 0.10129 0.00144 0.00318 D1 -0.00382 -0.07272 -0.15126 -0.00743 0.00320 D2 0.08432 -0.05635 -0.35299 -0.00848 0.00400 D3 -0.00868 -0.01111 -0.00366 0.00279 -0.01038 D4 -0.00427 -0.00151 -0.01917 0.01671 -0.00394 D5 -0.00104 -0.00106 0.00248 -0.00120 0.00346 D6 0.00183 -0.01821 -0.12844 -0.02545 -0.02154 D7 -0.05346 -0.08482 -0.11333 -0.01316 0.02788 D8 0.07431 -0.14669 -0.97032 -0.00027 0.01449 D9 -0.00019 0.00402 -0.02479 -0.00148 0.00128 D10 -0.01203 -0.10251 -0.63609 -0.02172 -0.01499 D11 0.00173 0.00436 0.00772 0.00546 0.00610 D12 -0.00550 -0.00146 0.01875 0.00253 0.00459 D13 0.00210 -0.01147 -0.14525 -0.00020 -0.00318 A6 A7 A8 A9 A10 A6 0.29814 A7 0.03120 15.80800 A8 0.02616 -15.51350 20.08423 A9 0.01202 0.04791 3.30552 5.14892 A10 0.00381 -0.06628 0.15301 0.13662 0.17060 A11 -0.02140 0.26557 -0.34631 0.75509 0.02311 A12 -0.00267 -0.02196 0.03488 0.05422 -0.00251 A13 0.00193 -0.00392 -0.04436 -0.28076 -0.00882 A14 0.00130 0.04453 -0.05638 -0.00167 -0.00689 D1 -0.00775 0.06473 -0.43875 -0.05795 -0.00487 D2 -0.00371 0.02496 -0.41993 -0.00416 0.00284 D3 0.00004 0.04740 -0.04092 -0.05682 -0.01220 D4 -0.00828 0.02928 -0.07778 -0.03863 -0.00624 D5 -0.01735 -0.02255 0.04987 0.01520 -0.00830 D6 -0.01031 -2.04156 2.17824 0.02338 0.20344 D7 0.02504 1.90407 0.26977 1.71714 -0.12283 D8 0.02623 -0.09185 0.23072 0.09493 0.00673 D9 -0.00368 -0.02094 -0.00386 0.00277 0.05140 D10 0.01601 -0.01215 1.72214 2.48893 0.02891 D11 0.00311 -0.02463 0.03757 -0.01450 -0.04397 D12 0.00017 -0.06133 0.02312 -0.33674 0.00039 D13 0.00601 0.01449 0.08262 0.02314 0.01093 A11 A12 A13 A14 D1 A11 1.41029 A12 0.16237 0.31104 A13 -0.08836 0.00398 0.29365 A14 0.10538 -0.02588 0.06237 0.29476 D1 0.02467 -0.00268 0.00326 -0.00232 0.24530 D2 -0.12920 -0.00067 -0.00053 -0.00961 0.12694 D3 -0.02495 -0.00178 0.00374 0.01044 0.00714 D4 -0.01850 0.00441 -0.00048 -0.00218 0.00019 D5 -0.00072 -0.00092 0.00527 -0.00211 0.00291 D6 -0.05523 -0.01984 0.00984 -0.00001 -0.03436 D7 -0.53405 0.02023 -0.02154 -0.09680 -0.09931 D8 -0.95846 -0.01924 0.07899 -0.18999 0.05093 D9 -0.00957 0.01335 -0.00245 0.00925 0.00253 D10 -0.23003 -0.00334 -0.07164 -0.13624 0.00336 D11 0.00918 0.01189 0.00084 0.00075 0.00370 D12 -0.16991 -0.00047 0.00482 -0.06998 -0.00682 D13 -0.16300 0.00324 0.06317 -0.00526 0.00100 D2 D3 D4 D5 D6 D2 0.26953 D3 -0.00479 0.10711 D4 -0.01457 -0.01325 0.11483 D5 0.01075 -0.03250 -0.02846 0.11281 D6 0.00508 -0.02668 -0.00911 -0.00017 4.32378 D7 0.12104 -0.03720 -0.03226 -0.01482 -4.09524 D8 0.33001 -0.02469 0.00087 -0.02700 0.69471 D9 -0.00074 -0.00021 -0.00026 -0.00330 0.42865 D10 0.12444 -0.04453 -0.03605 0.01210 0.16159 D11 -0.00088 0.00047 -0.00458 0.00062 0.02779 D12 -0.00325 0.00076 0.00825 -0.00324 0.00790 D13 0.02075 -0.00662 -0.00348 0.00676 0.02414 D7 D8 D9 D10 D11 D7 5.96233 D8 0.41960 1.91111 D9 -0.44008 -0.13385 0.24534 D10 1.21324 1.07011 0.00782 2.14868 D11 -0.01834 0.00183 0.02133 -0.02532 0.10580 D12 0.01584 0.08796 -0.00570 -0.08371 -0.00726 D13 0.12153 0.28037 -0.00403 0.25516 -0.00615 D12 D13 D12 0.22256 D13 -0.08688 0.23065 ANGLE THETA= 70.59401 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 44 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.02372 0.00968 0.00000 0.02917 0.02917 2.05289 B2 2.04902 -0.00015 0.00000 -0.00015 -0.00015 2.04888 B3 2.85107 -0.00046 0.00000 -0.00218 -0.00218 2.84888 B4 2.48275 0.00022 0.00000 0.00323 0.00323 2.48598 B5 2.03322 -0.00138 0.00000 -0.00344 -0.00344 2.02977 B6 2.02827 0.00025 0.00000 0.00045 0.00045 2.02872 B7 2.02949 0.00197 0.00000 0.00547 0.00547 2.03496 B8 8.06252 0.00134 0.00000 -0.00583 -0.00583 8.05669 B9 6.96628 0.00368 0.00000 -0.00131 -0.00131 6.96497 B10 2.48711 -0.00050 0.00000 -0.00107 -0.00107 2.48605 B11 2.02704 0.00102 0.00000 0.00193 0.00193 2.02898 B12 2.85200 -0.00023 0.00000 -0.00207 -0.00207 2.84992 B13 2.03222 0.00107 0.00000 0.00292 0.00292 2.03514 B14 2.04330 0.00284 0.00000 0.00816 0.00816 2.05146 B15 2.05093 -0.00069 0.00000 -0.00206 -0.00206 2.04887 A1 1.88763 -0.00062 0.00000 -0.00788 -0.00788 1.87974 A2 1.92843 -0.00003 0.00000 -0.00145 -0.00145 1.92697 A3 2.17940 -0.00034 0.00000 -0.00039 -0.00039 2.17900 A4 2.13261 -0.00044 0.00000 -0.00613 -0.00613 2.12648 A5 2.12806 -0.00048 0.00000 -0.00220 -0.00220 2.12586 A6 2.01449 0.00021 0.00000 0.00007 0.00007 2.01455 A7 1.50198 -0.00087 0.00000 -0.00034 -0.00034 1.50164 A8 1.27625 -0.00063 0.00000 -0.00065 -0.00065 1.27560 A9 1.27530 -0.00073 0.00000 0.00117 0.00117 1.27647 A10 1.43586 0.00045 0.00000 0.00087 0.00087 1.43673 A11 2.17944 -0.00028 0.00000 0.00022 0.00022 2.17966 A12 2.08562 0.00024 0.00000 0.00357 0.00357 2.08919 A13 1.90830 0.00038 0.00000 0.00420 0.00420 1.91250 A14 1.92780 -0.00004 0.00000 -0.00030 -0.00030 1.92750 D1 2.09891 -0.00085 0.00000 -0.01132 -0.01132 2.08758 D2 0.32244 -0.00005 0.00000 0.00426 0.00426 0.32670 D3 -0.02172 -0.00060 0.00000 -0.00597 -0.00597 -0.02769 D4 3.11389 0.00029 0.00000 -0.00520 -0.00520 3.10869 D5 3.10080 -0.00015 0.00000 0.00342 0.00342 3.10421 D6 1.15068 -0.00073 0.00000 -0.00223 -0.00223 1.14845 D7 1.18529 0.00050 0.00000 -0.00048 -0.00048 1.18481 D8 -0.92614 -0.00023 0.00000 0.00135 0.00135 -0.92479 D9 1.29421 -0.00100 0.00000 -0.00967 -0.00967 1.28454 D10 1.18559 0.00009 0.00000 -0.00253 -0.00253 1.18306 D11 -1.91475 0.00023 0.00000 -0.00203 -0.00203 -1.91678 D12 -3.89071 -0.00027 0.00000 0.00543 0.00543 -3.88529 D13 0.32304 -0.00009 0.00000 0.00613 0.00613 0.32917 Item Value Threshold Pt100 Converged? Maximum Force 0.009682 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.029173 0.001800 NO RMS Displacement 0.006116 0.001200 NO Predicted change in energy=-2.411379D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.086342( 1) 3 3 H 1 1.084218( 2) 2 107.701( 16) 4 4 C 1 1.507564( 3) 3 110.407( 17) 2 119.610( 30) 0 5 5 C 4 1.315524( 4) 1 124.848( 18) 3 18.718( 31) 0 6 6 H 5 1.074111( 5) 4 121.838( 19) 1 -1.587( 32) 0 7 7 H 5 1.073554( 6) 4 121.803( 20) 1 178.115( 33) 0 8 8 H 4 1.076855( 7) 1 115.425( 21) 5 177.858( 34) 0 9 9 H 5 4.263416( 8) 4 86.037( 22) 1 65.801( 35) 0 10 10 C 5 3.685703( 9) 4 73.087( 23) 1 67.884( 36) 0 11 11 C 10 1.315560( 10) 5 73.137( 24) 4 -52.987( 37) 0 12 12 H 10 1.073688( 11) 5 82.319( 25) 4 73.599( 38) 0 13 13 C 11 1.508115( 12) 10 124.885( 26) 5 67.784( 39) 0 14 14 H 11 1.076951( 13) 10 119.702( 27) 5 -109.823( 40) 0 15 15 H 13 1.085587( 14) 11 109.578( 28) 10 -222.611( 41) 0 16 16 H 13 1.084216( 15) 11 110.438( 29) 10 18.860( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.086342 3 1 0 1.032885 0.000000 -0.329662 4 6 0 -0.713056 1.228429 -0.505235 5 6 0 -0.300783 1.979732 -1.503322 6 1 0 0.614668 1.774644 -2.026391 7 1 0 -0.863617 2.828686 -1.842460 8 1 0 -1.641824 1.459669 -0.011740 9 1 0 -1.025612 -1.419168 -3.972900 10 6 0 -1.281083 -1.269456 -2.940749 11 6 0 -0.429720 -1.522729 -1.970320 12 1 0 -2.268251 -0.896048 -2.743592 13 6 0 -0.701358 -1.297863 -0.504012 14 1 0 0.556701 -1.884530 -2.206747 15 1 0 -0.329330 -2.141868 0.068483 16 1 0 -1.767749 -1.220926 -0.323970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086342 0.000000 3 H 1.084218 1.752689 0.000000 4 C 1.507564 2.133214 2.142003 0.000000 5 C 2.503954 3.273556 2.659980 1.315524 0.000000 6 H 2.762868 3.635421 2.490614 2.091679 1.074111 7 H 3.484531 4.162353 3.726492 2.090852 1.073554 8 H 2.196897 2.456014 3.063621 1.076855 2.072117 9 H 4.341641 5.353676 4.418669 4.374033 4.263416 10 C 3.449739 4.412500 3.712647 3.534659 3.685703 11 C 2.526959 3.441881 2.673888 3.129796 3.535809 12 H 3.670854 4.540514 4.186582 3.455760 3.698556 13 C 1.558967 2.169234 2.173119 2.526319 3.449885 14 H 2.954843 3.834814 2.702157 3.768015 4.020275 15 H 2.168120 2.394179 2.569386 3.440247 4.411233 16 H 2.172683 2.569937 3.055200 2.672934 3.713095 6 7 8 9 10 6 H 0.000000 7 H 1.824872 0.000000 8 H 3.041345 2.414818 0.000000 9 H 4.084097 4.754922 4.935403 0.000000 10 C 3.700874 4.263248 4.019621 1.073785 0.000000 11 C 3.459271 4.374863 3.768279 2.091922 1.315560 12 H 3.994771 4.081505 3.661261 1.824556 1.073688 13 C 3.672854 4.341218 2.954791 3.486121 2.504911 14 H 3.664074 4.936032 4.564562 2.416521 2.072324 15 H 4.540781 5.351969 3.834076 4.164118 3.274510 16 H 4.188984 4.418442 2.701654 3.728908 2.662092 11 12 13 14 15 11 C 0.000000 12 H 2.090664 0.000000 13 C 1.508115 2.762667 0.000000 14 H 1.076951 3.040667 2.196860 0.000000 15 H 2.133103 3.635829 1.085587 2.455187 0.000000 16 H 2.142866 2.492112 1.084216 3.064031 1.752484 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7013 H2-C1-C4=109.5806 H3-C1-C4=110.4074 C1-C4-C5=124.8478 C4-C5-H6=121.8383 C4-C5-H7=121.8028 H6-C5-H7=116.3583 C1-C4-H8=115.4254 C5-C4-H8=119.6927 C4-C5-H9= 86.0375 H6-C5-H9= 73.1777 H7-C5-H9=110.9969 C4-C5-C10= 73.0865 H6-C5-C10= 82.4402 H7-C5-C10=115.7526 H9-C5-C10= 13.1112 C5-C10-C11= 73.1366 C5-C10-H12= 82.3186 C11-C10-H12=121.7694 C10-C11-C13=124.8855 C10-C11-H14=119.7018 C13-C11-H14=115.3734 C11-C13-H15=109.5781 C11-C13-H16=110.4378 H15-C13-H16=107.7377 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738101 1.125492 0.250885 2 1 0 1.197878 2.074729 -0.009291 3 1 0 0.748952 1.039175 1.331608 4 6 0 1.518974 -0.002333 -0.374413 5 6 0 1.828422 -1.128525 0.231011 6 1 0 1.556920 -1.315441 1.253294 7 1 0 2.362119 -1.912875 -0.271464 8 1 0 1.799407 0.144493 -1.403692 9 1 0 -2.361770 -1.914287 0.270895 10 6 0 -1.828242 -1.128974 -0.230747 11 6 0 -1.520063 -0.001940 0.373835 12 1 0 -1.554599 -1.315807 -1.252030 13 6 0 -0.737933 1.126109 -0.250815 14 1 0 -1.800056 0.145264 1.403281 15 1 0 -1.196219 2.074894 0.010493 16 1 0 -0.748186 1.040882 -1.331627 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0655046 2.6268689 1.9576911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5047874289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690563149 A.U. after 10 cycles Convg = 0.4039D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312500 -0.000026763 0.000384125 2 1 0.000008075 -0.000090428 -0.000516501 3 1 0.000001174 -0.000056764 -0.000033262 4 6 0.000305488 0.000194763 -0.000113085 5 6 0.000169546 0.000949977 0.000596940 6 1 -0.000049543 0.000033291 0.000107689 7 1 0.000109060 0.000076958 -0.000001969 8 1 -0.000044295 -0.000097475 -0.000089575 9 1 -0.000034839 -0.000096558 0.000211643 10 6 0.000016760 -0.001085608 -0.000315135 11 6 -0.000049609 0.000132949 0.000000987 12 1 -0.000282932 -0.000036840 0.000001478 13 6 0.000339798 0.000094956 -0.000228344 14 1 -0.000074476 0.000034773 -0.000004816 15 1 -0.000089433 -0.000012479 0.000021447 16 1 -0.000012274 -0.000014753 -0.000021622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085608 RMS 0.000275272 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 -0.000517( 1) 3 H 1 0.000011( 2) 2 -0.000017( 16) 4 C 1 -0.000057( 3) 3 0.000012( 17) 2 0.000177( 30) 0 5 C 4 -0.000222( 4) 1 0.000262( 18) 3 -0.000032( 31) 0 6 H 5 -0.000101( 5) 4 -0.000060( 19) 1 -0.000110( 32) 0 7 H 5 0.000004( 6) 4 0.000185( 20) 1 0.000168( 33) 0 8 H 4 -0.000024( 7) 1 -0.000041( 21) 5 -0.000250( 34) 0 9 H 5 -0.000040( 8) 4 -0.001852( 22) 1 -0.000239( 35) 0 10 C 5 0.001035( 9) 4 0.000376( 23) 1 -0.000601( 36) 0 11 C 10 -0.000143( 10) 5 -0.000524( 24) 4 -0.000802( 37) 0 12 H 10 0.000248( 11) 5 0.000287( 25) 4 -0.000018( 38) 0 13 C 11 -0.000255( 12) 10 0.000265( 26) 5 -0.000459( 39) 0 14 H 11 -0.000079( 13) 10 -0.000045( 27) 5 0.000014( 40) 0 15 H 13 -0.000010( 14) 11 0.000083( 28) 10 -0.000160( 41) 0 16 H 13 0.000007( 15) 11 -0.000052( 29) 10 0.000023( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001852462 RMS 0.000411513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt100 Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.38142 B2 0.00344 0.37014 B3 0.01058 0.00760 0.45898 B4 0.00290 -0.00843 0.10141 0.82276 B5 -0.00007 -0.00076 -0.00192 -0.00118 0.39541 B6 0.00018 -0.00032 0.00501 0.00897 0.00363 B7 0.00148 -0.00098 0.00510 0.00308 0.00042 B8 0.00679 -0.00243 0.00523 -0.00221 -0.00196 B9 0.00080 0.01565 -0.05628 -0.06794 -0.00227 B10 -0.01068 -0.00171 -0.03593 -0.01677 0.00083 B11 0.00470 0.00009 0.00654 0.00642 -0.00381 B12 -0.00532 0.00279 0.03695 -0.01542 -0.00014 B13 0.00012 -0.00077 -0.00450 0.00009 -0.00002 B14 0.00422 0.00349 -0.00924 -0.00449 -0.00032 B15 0.00198 -0.00050 0.00737 -0.00248 0.00026 A1 0.00414 0.02349 -0.04180 -0.03872 0.00059 A2 -0.00933 0.00812 0.00674 0.00640 0.00075 A3 0.01116 -0.03181 0.11887 0.28732 -0.01603 A4 -0.00385 0.00008 -0.01545 0.02063 0.00519 A5 -0.00447 -0.00061 0.00862 0.02504 -0.01835 A6 -0.00186 0.00471 0.03606 -0.04114 -0.00477 A7 0.06647 0.00034 -0.02458 -0.04925 -0.00115 A8 -0.00552 0.00979 -0.06151 0.08331 0.00259 A9 -0.01564 0.02801 -0.37853 -0.40706 0.01335 A10 0.00025 0.00411 0.02157 0.00497 -0.00104 A11 -0.01371 -0.02001 -0.14194 0.00111 -0.00069 A12 -0.00214 -0.00192 -0.00486 -0.01316 -0.00075 A13 -0.00129 -0.00279 0.04266 0.02838 0.00247 A14 0.00109 -0.00109 -0.01316 0.01800 0.00192 D1 0.00059 -0.00095 0.02007 -0.04928 -0.00176 D2 -0.01419 0.01302 -0.00602 -0.08087 -0.00285 D3 0.00073 -0.00308 -0.00950 0.00185 0.00095 D4 0.00546 -0.00092 0.00187 0.00501 0.00302 D5 0.00118 -0.00105 -0.00694 0.00836 0.00171 D6 -0.04179 0.00051 -0.00662 -0.05368 -0.01031 D7 0.04810 0.04317 0.05087 -0.01687 0.00385 D8 -0.00584 0.04254 0.09413 -0.21515 0.00630 D9 0.00206 0.00239 -0.00699 -0.00809 -0.00162 D10 -0.01071 0.02571 -0.15178 -0.35386 0.01046 D11 0.00530 -0.00186 0.00097 0.00473 -0.00051 D12 -0.00166 0.00213 0.06943 0.04987 0.00209 D13 -0.00218 0.00266 0.00746 -0.04374 0.00050 B6 B7 B8 B9 B10 B6 0.39417 B7 0.00155 0.38839 B8 0.00060 -0.00043 0.17809 B9 -0.00033 -0.00184 -0.11821 0.39418 B10 0.00405 0.00369 0.00583 -0.04863 0.80722 B11 -0.00174 -0.00008 0.00901 -0.00349 0.00368 B12 0.00211 0.00396 0.00092 -0.07409 0.08501 B13 0.00027 -0.00129 -0.00355 0.00145 0.00980 B14 -0.00340 -0.00063 0.00155 0.00246 0.01370 B15 -0.00034 0.00075 0.00181 0.00911 -0.00399 A1 -0.00056 0.00182 -0.00283 -0.01619 0.01182 A2 -0.00186 0.00493 -0.00293 -0.00277 0.00588 A3 0.00924 -0.03314 0.00984 -0.04876 -0.00136 A4 -0.01881 0.00326 -0.00023 -0.00849 -0.00750 A5 0.00230 -0.00327 0.00315 -0.00381 -0.00916 A6 0.00021 -0.00013 0.00258 0.00693 -0.01267 A7 0.00658 0.01265 1.43651 -0.82055 0.06427 A8 -0.00946 -0.02223 -1.43369 1.75702 -0.38401 A9 0.00465 -0.00019 0.03320 0.94543 0.13059 A10 -0.00135 -0.00210 0.00576 0.02494 0.00834 A11 -0.00219 0.00178 0.02051 -0.04659 0.33767 A12 -0.00001 0.00073 -0.00425 0.00882 0.04668 A13 0.00327 0.00005 0.00108 -0.03300 -0.02569 A14 -0.00038 0.00082 0.00407 -0.01799 0.02133 D1 0.00094 0.00089 0.00947 -0.04564 0.05131 D2 0.00201 0.00156 0.00226 -0.00062 0.00919 D3 -0.00135 -0.00152 0.00410 -0.02407 -0.00159 D4 0.00166 0.00182 0.00196 0.00423 -0.00259 D5 -0.00003 0.00351 -0.00011 -0.00039 -0.00294 D6 0.00319 -0.00019 -0.23053 0.17302 0.13250 D7 0.00133 0.00112 0.20484 0.39338 -0.41827 D8 0.00914 0.01266 -0.00892 0.16194 -0.20663 D9 -0.00329 0.00021 -0.00971 0.01011 0.03827 D10 0.00805 0.00378 0.02525 0.52353 -0.03720 D11 -0.00016 0.00057 0.01498 -0.01413 0.00562 D12 0.00181 0.00088 -0.00381 -0.02552 -0.04706 D13 0.00114 -0.00048 -0.00274 0.04718 -0.04029 B11 B12 B13 B14 B15 B11 0.39597 B12 -0.00282 0.41960 B13 -0.00260 0.00780 0.38652 B14 0.00221 0.01450 0.00177 0.37087 B15 0.00103 0.00322 -0.00018 0.00575 0.37093 A1 0.00135 0.02546 -0.00201 -0.00061 -0.00006 A2 0.00443 -0.01693 -0.00294 -0.00021 0.00043 A3 -0.00658 -0.11005 0.00215 -0.01407 -0.00955 A4 -0.00021 0.00240 -0.00056 0.00391 -0.00196 A5 0.00296 -0.00268 -0.00204 0.00345 0.00290 A6 -0.00206 -0.00463 0.00014 -0.00043 0.00191 A7 0.07639 0.01608 0.01500 0.02163 -0.00229 A8 -0.12868 -0.38630 -0.00396 -0.01952 0.02526 A9 -0.05728 -0.09901 -0.00209 0.04573 0.00656 A10 0.00439 -0.00449 -0.00440 0.00072 0.00388 A11 -0.01806 0.05819 -0.02437 0.02487 -0.03502 A12 0.00217 -0.03067 0.00265 0.00110 -0.00435 A13 -0.00194 0.05092 0.00030 0.00143 -0.01054 A14 0.00023 0.04312 0.00591 -0.00727 -0.00188 D1 0.00250 0.06220 0.00043 0.00114 0.00069 D2 -0.00197 0.06749 0.00132 -0.00245 0.00289 D3 -0.00112 0.00463 0.00312 -0.00069 -0.00234 D4 0.00253 0.00097 -0.00275 -0.00535 -0.00093 D5 -0.00420 -0.00143 0.00076 -0.00295 -0.00167 D6 -0.10895 0.02689 0.00608 0.00726 0.00742 D7 0.07958 -0.17081 -0.00098 -0.00459 0.02054 D8 -0.02895 0.08888 0.00171 -0.00236 0.03177 D9 0.01016 -0.00255 0.00339 0.00739 0.00295 D10 -0.04195 0.01217 0.00844 0.00735 0.02855 D11 -0.00037 0.00525 -0.00334 -0.00373 0.00077 D12 -0.00604 -0.01336 0.00442 0.00289 0.01518 D13 -0.00751 0.00642 -0.00253 -0.01853 -0.00350 A1 A2 A3 A4 A5 A1 0.26842 A2 0.07120 0.30224 A3 -0.13171 0.09908 1.38422 A4 -0.00017 -0.00039 -0.03441 0.26977 A5 0.00100 -0.00249 0.01528 0.09928 0.26726 A6 0.00217 0.02666 0.14592 -0.01525 0.00617 A7 0.00733 0.00320 0.18132 -0.01488 0.02434 A8 -0.27268 -0.01278 0.55425 -0.03334 -0.03560 A9 -0.05138 -0.04393 -0.10948 -0.02797 -0.02716 A10 -0.00418 0.00013 0.03264 -0.00918 0.00627 A11 -0.00141 0.06669 0.45370 -0.00349 0.00080 A12 0.00631 0.00735 -0.01894 -0.00260 -0.00403 A13 -0.00833 -0.00802 0.00219 -0.00142 -0.00493 A14 0.00012 0.00378 0.10232 0.00124 0.00328 D1 -0.00302 -0.07211 -0.14782 -0.00694 0.00451 D2 0.08463 -0.05609 -0.35126 -0.00833 0.00457 D3 -0.00842 -0.01092 -0.00272 0.00297 -0.00998 D4 -0.00391 -0.00131 -0.01868 0.01706 -0.00352 D5 -0.00172 -0.00144 0.00164 -0.00187 0.00269 D6 0.00245 -0.01634 -0.10369 -0.02777 -0.01704 D7 -0.05664 -0.08790 -0.13751 -0.01383 0.02105 D8 0.07014 -0.14851 -0.96699 -0.00543 0.01107 D9 0.00029 0.00467 -0.01826 -0.00174 0.00276 D10 -0.01215 -0.10217 -0.62978 -0.02262 -0.01410 D11 0.00178 0.00446 0.00890 0.00538 0.00633 D12 -0.00604 -0.00178 0.01783 0.00202 0.00393 D13 0.00219 -0.01152 -0.14686 0.00010 -0.00335 A6 A7 A8 A9 A10 A6 0.29813 A7 0.03064 15.81657 A8 0.02653 -15.51152 20.07943 A9 0.01181 0.02776 3.31694 5.14707 A10 0.00384 -0.06823 0.15358 0.13808 0.17085 A11 -0.02116 0.25759 -0.34520 0.76481 0.02436 A12 -0.00266 -0.01814 0.03304 0.05358 -0.00286 A13 0.00200 0.00174 -0.04770 -0.27986 -0.00921 A14 0.00128 0.04310 -0.05545 -0.00215 -0.00681 D1 -0.00775 0.05708 -0.43535 -0.05581 -0.00414 D2 -0.00372 0.02137 -0.41824 -0.00342 0.00317 D3 0.00004 0.04518 -0.03997 -0.05607 -0.01198 D4 -0.00825 0.02748 -0.07722 -0.03738 -0.00602 D5 -0.01740 -0.01932 0.04889 0.01287 -0.00870 D6 -0.01074 -2.08175 2.20114 0.01937 0.20634 D7 0.02521 1.95068 0.24662 1.71136 -0.12686 D8 0.02576 -0.08511 0.23252 0.07837 0.00515 D9 -0.00376 -0.03244 0.00228 0.00289 0.05231 D10 0.01588 -0.02161 1.72789 2.48689 0.02952 D11 0.00309 -0.02660 0.03867 -0.01460 -0.04382 D12 0.00013 -0.05835 0.02211 -0.33856 0.00004 D13 0.00605 0.01672 0.08118 0.02389 0.01081 A11 A12 A13 A14 D1 A11 1.41606 A12 0.16035 0.31134 A13 -0.09102 0.00409 0.29329 A14 0.10601 -0.02587 0.06254 0.29470 D1 0.02887 -0.00341 0.00278 -0.00228 0.24702 D2 -0.12727 -0.00096 -0.00068 -0.00962 0.12766 D3 -0.02370 -0.00201 0.00357 0.01046 0.00768 D4 -0.01737 0.00412 -0.00080 -0.00212 0.00083 D5 -0.00276 -0.00037 0.00589 -0.00224 0.00172 D6 -0.03592 -0.02107 0.01173 -0.00101 -0.03019 D7 -0.55837 0.02343 -0.02072 -0.09645 -0.10750 D8 -0.96487 -0.01611 0.08364 -0.19117 0.04469 D9 -0.00381 0.01278 -0.00227 0.00906 0.00413 D10 -0.22569 -0.00344 -0.07088 -0.13656 0.00399 D11 0.01015 0.01181 0.00090 0.00071 0.00393 D12 -0.17174 -0.00001 0.00529 -0.07008 -0.00781 D13 -0.16398 0.00321 0.06291 -0.00517 0.00094 D2 D3 D4 D5 D6 D2 0.26983 D3 -0.00456 0.10728 D4 -0.01428 -0.01305 0.11502 D5 0.01022 -0.03286 -0.02882 0.11347 D6 0.00650 -0.02522 -0.00665 -0.00478 4.31511 D7 0.11776 -0.03984 -0.03574 -0.00836 -4.10606 D8 0.32708 -0.02650 -0.00058 -0.02438 0.66167 D9 -0.00014 0.00032 0.00052 -0.00476 0.42872 D10 0.12460 -0.04429 -0.03554 0.01113 0.15734 D11 -0.00080 0.00055 -0.00445 0.00038 0.02755 D12 -0.00369 0.00046 0.00793 -0.00267 0.00429 D13 0.02076 -0.00665 -0.00358 0.00695 0.02568 D7 D8 D9 D10 D11 D7 5.99689 D8 0.45776 1.91640 D9 -0.44587 -0.14328 0.24606 D10 1.21301 1.06232 0.00723 2.14713 D11 -0.01907 0.00021 0.02138 -0.02549 0.10579 D12 0.02113 0.09038 -0.00686 -0.08444 -0.00745 D13 0.12101 0.28221 -0.00374 0.25566 -0.00609 D12 D13 D12 0.22306 D13 -0.08674 0.23050 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 115.93567 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05289 -0.00058 -0.00160 0.00013 -0.00147 2.05142 B2 2.04888 0.00003 0.00001 0.00010 0.00011 2.04899 B3 2.84888 0.00002 0.00011 0.00028 0.00039 2.84927 B4 2.48598 -0.00006 -0.00018 0.00007 -0.00012 2.48587 B5 2.02977 -0.00008 0.00020 -0.00029 -0.00009 2.02968 B6 2.02872 -0.00002 -0.00002 -0.00006 -0.00008 2.02864 B7 2.03496 -0.00002 -0.00031 0.00033 0.00003 2.03499 B8 8.05669 -0.00001 0.00087 0.00182 0.00270 8.05939 B9 6.96497 0.00031 0.00060 0.00144 0.00205 6.96702 B10 2.48605 -0.00001 0.00006 -0.00011 -0.00005 2.48600 B11 2.02898 0.00027 -0.00011 0.00067 0.00056 2.02954 B12 2.84992 -0.00005 0.00013 -0.00053 -0.00040 2.84952 B13 2.03514 -0.00008 -0.00016 0.00000 -0.00015 2.03499 B14 2.05146 -0.00001 -0.00046 0.00048 0.00003 2.05149 B15 2.04887 0.00003 0.00011 -0.00003 0.00008 2.04896 A1 1.87974 0.00001 0.00044 -0.00008 0.00036 1.88010 A2 1.92697 0.00000 0.00008 0.00011 0.00019 1.92716 A3 2.17900 0.00010 0.00000 0.00113 0.00113 2.18014 A4 2.12648 -0.00005 0.00036 -0.00068 -0.00032 2.12616 A5 2.12586 0.00013 0.00010 0.00086 0.00095 2.12681 A6 2.01455 -0.00005 0.00001 -0.00073 -0.00072 2.01383 A7 1.50164 -0.00026 -0.00010 -0.00042 -0.00052 1.50112 A8 1.27560 -0.00001 -0.00007 -0.00018 -0.00025 1.27535 A9 1.27647 -0.00007 -0.00016 -0.00060 -0.00075 1.27572 A10 1.43673 0.00006 0.00004 -0.00013 -0.00010 1.43663 A11 2.17966 0.00008 -0.00002 0.00049 0.00047 2.18013 A12 2.08919 -0.00005 -0.00019 -0.00029 -0.00048 2.08871 A13 1.91250 0.00004 -0.00025 0.00060 0.00035 1.91285 A14 1.92750 -0.00003 0.00003 -0.00065 -0.00062 1.92689 D1 2.08758 0.00013 0.00062 0.00013 0.00075 2.08834 D2 0.32670 -0.00004 -0.00040 0.00142 0.00103 0.32773 D3 -0.02769 0.00004 0.00033 0.00135 0.00168 -0.02601 D4 3.10869 0.00003 0.00031 0.00045 0.00076 3.10945 D5 3.10421 -0.00014 -0.00015 -0.00120 -0.00135 3.10286 D6 1.14845 -0.00003 0.00020 -0.00055 -0.00034 1.14811 D7 1.18481 -0.00007 0.00010 -0.00042 -0.00033 1.18448 D8 -0.92479 -0.00005 -0.00013 -0.00008 -0.00021 -0.92501 D9 1.28454 0.00005 0.00048 0.00029 0.00077 1.28531 D10 1.18306 0.00001 0.00018 0.00105 0.00122 1.18428 D11 -1.91678 -0.00002 0.00016 -0.00054 -0.00038 -1.91716 D12 -3.88529 -0.00015 -0.00040 -0.00126 -0.00166 -3.88695 D13 0.32917 -0.00001 -0.00046 -0.00026 -0.00072 0.32845 Item Value Threshold Pt100 Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.002698 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in energy=-2.125453D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085565( 1) 3 3 H 1 1.084277( 2) 2 107.722( 16) 4 4 C 1 1.507770( 3) 3 110.418( 17) 2 119.653( 30) 0 5 5 C 4 1.315463( 4) 1 124.913( 18) 3 18.777( 31) 0 6 6 H 5 1.074063( 5) 4 121.820( 19) 1 -1.490( 32) 0 7 7 H 5 1.073509( 6) 4 121.857( 20) 1 178.159( 33) 0 8 8 H 4 1.076870( 7) 1 115.384( 21) 5 177.781( 34) 0 9 9 H 5 4.264844( 8) 4 86.008( 22) 1 65.782( 35) 0 10 10 C 5 3.686786( 9) 4 73.072( 23) 1 67.866( 36) 0 11 11 C 10 1.315533( 10) 5 73.093( 24) 4 -52.999( 37) 0 12 12 H 10 1.073984( 11) 5 82.313( 25) 4 73.643( 38) 0 13 13 C 11 1.507903( 12) 10 124.912( 26) 5 67.854( 39) 0 14 14 H 11 1.076871( 13) 10 119.674( 27) 5 -109.845( 40) 0 15 15 H 13 1.085601( 14) 11 109.598( 28) 10 -222.706( 41) 0 16 16 H 13 1.084261( 15) 11 110.403( 29) 10 18.819( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085565 3 1 0 1.032824 0.000000 -0.330047 4 6 0 -0.713854 1.227985 -0.505804 5 6 0 -0.304098 1.979005 -1.505060 6 1 0 0.609748 1.773166 -2.030537 7 1 0 -0.867156 2.827894 -1.843846 8 1 0 -1.642567 1.458404 -0.011794 9 1 0 -1.030610 -1.424572 -3.970164 10 6 0 -1.284115 -1.273396 -2.938184 11 6 0 -0.430470 -1.523963 -1.969094 12 1 0 -2.271543 -0.900253 -2.740214 13 6 0 -0.699430 -1.299113 -0.502508 14 1 0 0.555737 -1.884863 -2.207417 15 1 0 -0.325737 -2.142575 0.069729 16 1 0 -1.765740 -1.224037 -0.320934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.084277 1.752337 0.000000 4 C 1.507770 2.133071 2.142363 0.000000 5 C 2.504824 3.274184 2.661668 1.315463 0.000000 6 H 2.763873 3.636758 2.492945 2.091400 1.074063 7 H 3.485500 4.162979 3.728068 2.091307 1.073509 8 H 2.196613 2.455436 3.063649 1.076870 2.071804 9 H 4.342092 5.352753 4.420138 4.374721 4.264844 10 C 3.450132 4.411467 3.713774 3.535332 3.686786 11 C 2.526875 3.440742 2.673979 3.129655 3.535828 12 H 3.671394 4.539487 4.187863 3.456642 3.699536 13 C 1.558657 2.167688 2.172128 2.527141 3.450718 14 H 2.955375 3.834747 2.702747 3.767913 4.020211 15 H 2.168316 2.393461 2.568294 3.441300 4.412238 16 H 2.172349 2.567945 3.054555 2.674519 3.714570 6 7 8 9 10 6 H 0.000000 7 H 1.824431 0.000000 8 H 3.040942 2.415198 0.000000 9 H 4.083927 4.757249 4.935052 0.000000 10 C 3.700281 4.265209 4.019325 1.073361 0.000000 11 C 3.457874 4.375504 3.767587 2.091490 1.315533 12 H 3.994076 4.083486 3.661031 1.824172 1.073984 13 C 3.672563 4.342753 2.955369 3.485694 2.505002 14 H 3.662701 4.936282 4.564070 2.415707 2.071947 15 H 4.540845 5.353546 3.835066 4.163305 3.274369 16 H 4.189142 4.420956 2.703003 3.727936 2.661652 11 12 13 14 15 11 C 0.000000 12 H 2.091217 0.000000 13 C 1.507903 2.763685 0.000000 14 H 1.076871 3.040861 2.196648 0.000000 15 H 2.133178 3.636661 1.085601 2.455362 0.000000 16 H 2.142272 2.492707 1.084261 3.063456 1.752124 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7217 H2-C1-C4=109.6008 H3-C1-C4=110.4182 C1-C4-C5=124.9127 C4-C5-H6=121.82 C4-C5-H7=121.8575 H6-C5-H7=116.3217 C1-C4-H8=115.3841 C5-C4-H8=119.6665 C4-C5-H9= 86.0079 H6-C5-H9= 73.0948 H7-C5-H9=111.0579 C4-C5-C10= 73.0719 H6-C5-C10= 82.3526 H7-C5-C10=115.8168 H9-C5-C10= 13.0965 C5-C10-C11= 73.0934 C5-C10-H12= 82.313 C11-C10-H12=121.8021 C10-C11-C13=124.9124 C10-C11-H14=119.6742 C13-C11-H14=115.3769 C11-C13-H15=109.598 C11-C13-H16=110.4025 H15-C13-H16=107.7012 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737786 1.126105 0.250038 2 1 0 1.195937 2.074849 -0.011561 3 1 0 0.748655 1.041250 1.330935 4 6 0 1.519382 -0.002162 -0.374055 5 6 0 1.829276 -1.128320 0.231071 6 1 0 1.556174 -1.315989 1.252739 7 1 0 2.364054 -1.912491 -0.270437 8 1 0 1.799037 0.144157 -1.403634 9 1 0 -2.362392 -1.914004 0.270052 10 6 0 -1.828433 -1.129219 -0.231050 11 6 0 -1.519544 -0.002690 0.374052 12 1 0 -1.554540 -1.316604 -1.252476 13 6 0 -0.738485 1.126150 -0.249997 14 1 0 -1.799690 0.143747 1.403482 15 1 0 -1.197413 2.074610 0.011420 16 1 0 -0.749704 1.041293 -1.330874 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0650035 2.6263346 1.9571088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4997757170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4899809. SCF Done: E(RHF) = -231.690566393 A.U. after 8 cycles Convg = 0.6220D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058176 -0.000061563 -0.000198779 2 1 0.000054804 0.000048427 0.000009395 3 1 0.000002932 0.000048878 0.000020856 4 6 -0.000025561 0.000012850 -0.000014856 5 6 0.000391809 0.000812095 0.000472987 6 1 0.000066087 0.000082631 0.000153652 7 1 -0.000008748 0.000040860 0.000047914 8 1 0.000003862 -0.000011574 0.000004599 9 1 0.000074469 -0.000107978 -0.000097210 10 6 -0.000279514 -0.000878340 -0.000053857 11 6 -0.000034071 -0.000050054 -0.000074854 12 1 -0.000092848 -0.000171870 0.000041910 13 6 -0.000082765 0.000180996 -0.000299033 14 1 0.000000780 0.000013928 -0.000005885 15 1 0.000006033 0.000038321 -0.000000039 16 1 -0.000019094 0.000002394 -0.000006799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878340 RMS 0.000213662 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000009( 1) 3 H 1 -0.000004( 2) 2 -0.000112( 16) 4 C 1 -0.000086( 3) 3 -0.000095( 17) 2 -0.000095( 30) 0 5 C 4 -0.000150( 4) 1 -0.000434( 18) 3 -0.000057( 31) 0 6 H 5 -0.000035( 5) 4 -0.000073( 19) 1 -0.000310( 32) 0 7 H 5 0.000022( 6) 4 -0.000065( 20) 1 0.000087( 33) 0 8 H 4 -0.000004( 7) 1 -0.000025( 21) 5 -0.000003( 34) 0 9 H 5 0.000130( 8) 4 0.000359( 22) 1 -0.000713( 35) 0 10 C 5 0.001051( 9) 4 -0.001006( 23) 1 0.000789( 36) 0 11 C 10 -0.000404( 10) 5 -0.000857( 24) 4 0.000193( 37) 0 12 H 10 0.000033( 11) 5 0.000337( 25) 4 -0.000213( 38) 0 13 C 11 -0.000247( 12) 10 -0.000685( 26) 5 -0.000456( 39) 0 14 H 11 -0.000003( 13) 10 -0.000012( 27) 5 0.000024( 40) 0 15 H 13 -0.000028( 14) 11 0.000030( 28) 10 0.000044( 41) 0 16 H 13 0.000018( 15) 11 -0.000020( 29) 10 -0.000005( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001050983 RMS 0.000365065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt100 Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update the second derivative matrix by bfgs method: The second derivative matrix: B1 B2 B3 B4 B5 B1 0.36731 B2 0.00371 0.37013 B3 0.01781 0.00742 0.45768 B4 0.00257 -0.00843 0.10218 0.82290 B5 -0.00385 -0.00068 -0.00073 -0.00146 0.39463 B6 -0.00024 -0.00031 0.00525 0.00896 0.00351 B7 -0.00156 -0.00090 0.00573 0.00278 -0.00011 B8 0.01496 -0.00268 0.00578 -0.00084 -0.00124 B9 0.00769 0.01546 -0.05709 -0.06710 -0.00127 B10 -0.01415 -0.00157 -0.03805 -0.01783 0.00111 B11 0.01363 -0.00011 0.00315 0.00692 -0.00179 B12 -0.00934 0.00290 0.03758 -0.01587 -0.00077 B13 -0.00217 -0.00072 -0.00342 0.00002 -0.00060 B14 0.00047 0.00359 -0.00889 -0.00497 -0.00083 B15 0.00554 -0.00060 0.00698 -0.00204 0.00077 A1 0.00058 0.02360 -0.04226 -0.03938 0.00034 A2 -0.01285 0.00824 0.00616 0.00573 0.00055 A3 -0.00273 -0.03130 0.11385 0.28397 -0.01600 A4 -0.00751 0.00018 -0.01507 0.02017 0.00468 A5 -0.00380 -0.00058 0.00603 0.02449 -0.01748 A6 -0.00266 0.00472 0.03633 -0.04119 -0.00494 A7 0.13142 -0.00181 -0.01158 -0.03617 0.00191 A8 -0.07776 0.01197 -0.06520 0.07145 -0.00414 A9 -0.04391 0.02882 -0.37790 -0.41118 0.01007 A10 0.01302 0.00376 0.02028 0.00658 0.00076 A11 -0.03842 -0.01917 -0.14797 -0.00414 -0.00152 A12 -0.01117 -0.00168 -0.00326 -0.01413 -0.00223 A13 -0.00701 -0.00263 0.04293 0.02758 0.00176 A14 0.00490 -0.00120 -0.01337 0.01852 0.00240 D1 0.00533 -0.00102 0.01669 -0.04941 -0.00020 D2 -0.00985 0.01291 -0.00689 -0.08043 -0.00211 D3 -0.00351 -0.00293 -0.01090 0.00086 0.00092 D4 0.00386 -0.00086 0.00128 0.00463 0.00303 D5 0.00327 -0.00116 -0.00477 0.00922 0.00127 D6 -0.06684 0.00126 -0.00784 -0.05778 -0.01266 D7 0.08035 0.04205 0.06023 -0.00965 0.00448 D8 0.01327 0.04184 0.10139 -0.21044 0.00614 D9 0.00844 0.00226 -0.00983 -0.00784 -0.00004 D10 -0.01861 0.02591 -0.15065 -0.35477 0.00925 D11 0.00518 -0.00186 0.00108 0.00474 -0.00056 D12 -0.00574 0.00220 0.07204 0.04991 0.00084 D13 -0.00566 0.00276 0.00767 -0.04422 0.00006 B6 B7 B8 B9 B10 B6 0.39416 B7 0.00145 0.38810 B8 0.00088 -0.00051 0.18268 B9 -0.00010 -0.00141 -0.11684 0.39390 B10 0.00392 0.00446 0.00017 -0.05135 0.81268 B11 -0.00146 0.00139 0.00617 -0.00652 0.00396 B12 0.00198 0.00364 0.00045 -0.07374 0.08632 B13 0.00020 -0.00175 -0.00240 0.00247 0.00938 B14 -0.00352 -0.00083 0.00062 0.00250 0.01534 B15 -0.00022 0.00096 0.00256 0.00899 -0.00544 A1 -0.00068 0.00194 -0.00526 -0.01703 0.01465 A2 -0.00198 0.00510 -0.00558 -0.00375 0.00888 A3 0.00874 -0.03143 -0.00600 -0.05571 0.01489 A4 -0.01893 0.00305 -0.00106 -0.00839 -0.00597 A5 0.00230 -0.00225 -0.00166 -0.00668 -0.00536 A6 0.00019 -0.00025 0.00277 0.00716 -0.01264 A7 0.00884 0.00871 1.48998 -0.79990 0.00523 A8 -0.01191 -0.02202 -1.47198 1.74624 -0.33579 A9 0.00371 -0.00091 0.02231 0.94356 0.14609 A10 -0.00093 -0.00138 0.00871 0.02465 0.00297 A11 -0.00306 0.00370 -0.00196 -0.05567 0.36189 A12 -0.00030 -0.00004 -0.00499 0.00980 0.04937 A13 0.00308 -0.00015 -0.00084 -0.03322 -0.02278 A14 -0.00025 0.00096 0.00529 -0.01788 0.01945 D1 0.00108 0.00228 0.00486 -0.04903 0.05401 D2 0.00215 0.00196 0.00242 -0.00120 0.00805 D3 -0.00151 -0.00105 -0.00048 -0.02604 0.00317 D4 0.00161 0.00202 0.00011 0.00341 -0.00070 D5 0.00006 0.00270 0.00507 0.00226 -0.00769 D6 0.00234 -0.00014 -0.24369 0.16935 0.14912 D7 0.00247 -0.00196 0.23712 0.40693 -0.45231 D8 0.00983 0.01016 0.01358 0.17190 -0.22957 D9 -0.00310 0.00142 -0.01257 0.00747 0.03915 D10 0.00779 0.00320 0.02410 0.52409 -0.03443 D11 -0.00016 0.00052 0.01515 -0.01401 0.00550 D12 0.00169 -0.00020 -0.00043 -0.02293 -0.04890 D13 0.00103 -0.00062 -0.00383 0.04709 -0.03859 B11 B12 B13 B14 B15 B11 0.39090 B12 -0.00098 0.41930 B13 -0.00120 0.00721 0.38615 B14 0.00380 0.01437 0.00122 0.37091 B15 -0.00053 0.00340 0.00035 0.00576 0.37088 A1 0.00248 0.02579 -0.00251 -0.00006 -0.00052 A2 0.00548 -0.01652 -0.00342 0.00042 -0.00010 A3 -0.00377 -0.10684 0.00036 -0.00981 -0.01326 A4 0.00137 0.00225 -0.00110 0.00392 -0.00193 A5 0.00143 -0.00116 -0.00184 0.00510 0.00139 A6 -0.00162 -0.00478 0.00001 -0.00055 0.00203 A7 0.05807 0.00726 0.02378 0.00856 0.00884 A8 -0.10302 -0.38284 -0.01413 -0.01203 0.01929 A9 -0.04621 -0.09889 -0.00615 0.04730 0.00546 A10 -0.00111 -0.00396 -0.00252 0.00067 0.00378 A11 -0.01163 0.06219 -0.02767 0.03055 -0.03990 A12 0.00639 -0.03145 0.00130 0.00069 -0.00387 A13 0.00037 0.05086 -0.00052 0.00165 -0.01067 A14 -0.00133 0.04318 0.00646 -0.00740 -0.00181 D1 -0.00097 0.06411 0.00124 0.00302 -0.00107 D2 -0.00405 0.06792 0.00198 -0.00219 0.00260 D3 -0.00019 0.00553 0.00257 0.00053 -0.00339 D4 0.00285 0.00135 -0.00295 -0.00486 -0.00137 D5 -0.00392 -0.00275 0.00097 -0.00452 -0.00026 D6 -0.10002 0.02805 0.00255 0.00982 0.00539 D7 0.07191 -0.17691 0.00327 -0.01298 0.02779 D8 -0.03265 0.08425 0.00416 -0.00846 0.03709 D9 0.00633 -0.00098 0.00441 0.00881 0.00159 D10 -0.03839 0.01164 0.00727 0.00716 0.02882 D11 -0.00027 0.00518 -0.00336 -0.00380 0.00083 D12 -0.00320 -0.01483 0.00373 0.00146 0.01652 D13 -0.00608 0.00636 -0.00304 -0.01843 -0.00356 A1 A2 A3 A4 A5 A1 0.26969 A2 0.07258 0.30372 A3 -0.12369 0.10764 1.43175 A4 0.00033 0.00018 -0.03045 0.26975 A5 0.00330 -0.00010 0.02727 0.10086 0.26933 A6 0.00210 0.02660 0.14583 -0.01537 0.00633 A7 -0.02023 -0.02646 0.01184 -0.02688 -0.02196 A8 -0.25226 0.00955 0.68847 -0.02671 0.00584 A9 -0.04536 -0.03725 -0.06743 -0.02667 -0.01288 A10 -0.00594 -0.00189 0.01872 -0.00914 0.00076 A11 0.01010 0.07905 0.52364 0.00175 0.01943 A12 0.00691 0.00810 -0.01255 -0.00306 -0.00078 A13 -0.00725 -0.00681 0.00999 -0.00125 -0.00217 A14 -0.00056 0.00301 0.09731 0.00115 0.00148 D1 -0.00092 -0.06999 -0.13837 -0.00511 0.00517 D2 0.08444 -0.05636 -0.35385 -0.00805 0.00309 D3 -0.00609 -0.00844 0.01114 0.00410 -0.00644 D4 -0.00298 -0.00031 -0.01314 0.01752 -0.00213 D5 -0.00427 -0.00414 -0.01269 -0.00335 -0.00045 D6 0.00948 -0.00865 -0.05746 -0.02551 -0.00272 D7 -0.07309 -0.10551 -0.23634 -0.02160 -0.00466 D8 0.05877 -0.16064 -1.03419 -0.01110 -0.00576 D9 0.00150 0.00584 -0.01411 -0.00034 0.00207 D10 -0.01138 -0.10125 -0.62288 -0.02286 -0.01101 D11 0.00170 0.00438 0.00851 0.00531 0.00629 D12 -0.00757 -0.00331 0.01120 0.00064 0.00364 D13 0.00280 -0.01083 -0.14234 0.00018 -0.00172 A6 A7 A8 A9 A10 A6 0.29809 A7 0.03165 16.40786 A8 0.02479 -15.96213 20.39849 A9 0.01101 -0.10860 3.40663 5.17021 A10 0.00426 -0.02597 0.13008 0.13343 0.17075 A11 -0.02148 0.01179 -0.15543 0.82293 0.00591 A12 -0.00300 -0.03485 0.03807 0.05293 -0.00130 A13 0.00183 -0.02314 -0.03194 -0.27600 -0.00984 A14 0.00139 0.05896 -0.06533 -0.00452 -0.00647 D1 -0.00742 0.01705 -0.39506 -0.04086 -0.01050 D2 -0.00355 0.02756 -0.41904 -0.00256 0.00221 D3 0.00001 -0.00406 -0.00120 -0.04399 -0.01594 D4 -0.00826 0.00773 -0.06156 -0.03247 -0.00765 D5 -0.01747 0.03355 0.00462 -0.00165 -0.00350 D6 -0.01135 -2.23682 2.31074 0.05012 0.19833 D7 0.02555 2.30023 -0.02635 1.62690 -0.09952 D8 0.02586 0.15499 0.04176 0.01845 0.02509 D9 -0.00343 -0.05366 0.02777 0.01323 0.04746 D10 0.01560 -0.04122 1.73670 2.48782 0.03031 D11 0.00308 -0.02501 0.03714 -0.01515 -0.04359 D12 -0.00013 -0.02957 -0.00758 -0.34974 0.00487 D13 0.00594 0.00244 0.09001 0.02599 0.01052 A11 A12 A13 A14 D1 A11 1.51799 A12 0.16807 0.30937 A13 -0.08036 0.00378 0.29392 A14 0.09919 -0.02562 0.06216 0.29492 D1 0.04453 0.00082 0.00575 -0.00424 0.24580 D2 -0.13024 0.00010 -0.00042 -0.00981 0.12567 D3 -0.00336 -0.00023 0.00580 0.00903 0.01051 D4 -0.00923 0.00487 0.00011 -0.00270 0.00192 D5 -0.02434 -0.00313 0.00314 -0.00046 -0.00026 D6 0.02941 -0.01940 0.01713 -0.00439 -0.01625 D7 -0.70301 0.01147 -0.03630 -0.08648 -0.12852 D8 -1.06390 -0.02536 0.07252 -0.18402 0.03156 D9 0.00408 0.01633 -0.00015 0.00764 0.00183 D10 -0.21692 -0.00483 -0.07086 -0.13653 0.00779 D11 0.00952 0.01167 0.00079 0.00078 0.00395 D12 -0.18292 -0.00328 0.00306 -0.06860 -0.00664 D13 -0.15783 0.00297 0.06325 -0.00536 0.00273 D2 D3 D4 D5 D6 D2 0.26926 D3 -0.00528 0.11131 D4 -0.01459 -0.01144 0.11567 D5 0.01142 -0.03706 -0.03048 0.11754 D6 0.00626 -0.01187 -0.00126 -0.02004 4.35276 D7 0.12248 -0.06861 -0.04725 0.02182 -4.20006 D8 0.33085 -0.04609 -0.00841 -0.00418 0.59597 D9 -0.00186 0.00161 0.00100 -0.00513 0.43757 D10 0.12538 -0.04234 -0.03473 0.00838 0.16032 D11 -0.00073 0.00044 -0.00450 0.00048 0.02703 D12 -0.00214 -0.00154 0.00717 -0.00137 -0.00599 D13 0.02094 -0.00535 -0.00305 0.00534 0.02871 D7 D8 D9 D10 D11 D7 6.20175 D8 0.59761 2.01141 D9 -0.45590 -0.14892 0.24325 D10 1.19976 1.05239 0.01028 2.14623 D11 -0.01821 0.00076 0.02144 -0.02562 0.10579 D12 0.03605 0.09959 -0.00493 -0.08736 -0.00747 D13 0.11201 0.27576 -0.00244 0.25562 -0.00615 D12 D13 D12 0.22198 D13 -0.08809 0.23067 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 138.81076 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 53 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05142 -0.00011 0.00005 -0.00044 -0.00039 2.05103 B2 2.04899 -0.00001 0.00000 -0.00002 -0.00002 2.04897 B3 2.84927 0.00001 -0.00001 0.00010 0.00009 2.84936 B4 2.48587 0.00000 0.00000 0.00000 0.00000 2.48587 B5 2.02968 -0.00001 0.00000 -0.00004 -0.00004 2.02965 B6 2.02864 0.00000 0.00000 -0.00001 -0.00001 2.02863 B7 2.03499 -0.00003 0.00000 -0.00009 -0.00009 2.03490 B8 8.05939 0.00007 -0.00005 0.00005 0.00000 8.05939 B9 6.96702 0.00002 -0.00004 0.00007 0.00003 6.96705 B10 2.48600 0.00000 0.00000 0.00005 0.00005 2.48605 B11 2.02954 0.00002 -0.00001 0.00008 0.00007 2.02960 B12 2.84952 -0.00001 0.00001 -0.00006 -0.00005 2.84947 B13 2.03499 -0.00002 0.00001 -0.00005 -0.00005 2.03495 B14 2.05149 -0.00004 0.00000 -0.00011 -0.00011 2.05138 B15 2.04896 0.00002 0.00000 0.00006 0.00005 2.04901 A1 1.88010 -0.00002 -0.00001 -0.00003 -0.00004 1.88006 A2 1.92716 -0.00002 -0.00001 -0.00003 -0.00004 1.92712 A3 2.18014 -0.00001 -0.00003 -0.00001 -0.00004 2.18010 A4 2.12616 -0.00001 0.00000 -0.00004 -0.00003 2.12613 A5 2.12681 -0.00001 -0.00002 -0.00001 -0.00003 2.12678 A6 2.01383 0.00000 0.00002 -0.00001 0.00001 2.01384 A7 1.50112 0.00008 0.00001 0.00012 0.00013 1.50125 A8 1.27535 -0.00003 0.00000 0.00010 0.00010 1.27545 A9 1.27572 -0.00001 0.00002 -0.00014 -0.00012 1.27560 A10 1.43663 0.00005 0.00000 0.00042 0.00043 1.43706 A11 2.18013 -0.00003 -0.00001 0.00001 -0.00001 2.18013 A12 2.08871 -0.00003 0.00001 -0.00022 -0.00020 2.08851 A13 1.91285 -0.00003 -0.00001 -0.00020 -0.00021 1.91264 A14 1.92689 0.00002 0.00001 0.00016 0.00018 1.92707 D1 2.08834 0.00000 -0.00002 0.00014 0.00012 2.08845 D2 0.32773 0.00001 -0.00003 0.00011 0.00008 0.32780 D3 -0.02601 -0.00002 -0.00004 -0.00015 -0.00019 -0.02619 D4 3.10945 -0.00001 -0.00002 -0.00012 -0.00014 3.10931 D5 3.10286 0.00003 0.00003 0.00015 0.00018 3.10304 D6 1.14811 -0.00001 0.00001 -0.00014 -0.00013 1.14798 D7 1.18448 0.00003 0.00001 -0.00006 -0.00006 1.18443 D8 -0.92501 0.00000 0.00000 0.00010 0.00010 -0.92491 D9 1.28531 0.00002 -0.00002 0.00031 0.00029 1.28560 D10 1.18428 0.00001 -0.00003 0.00011 0.00009 1.18437 D11 -1.91716 0.00000 0.00001 0.00005 0.00006 -1.91711 D12 -3.88695 -0.00001 0.00004 -0.00036 -0.00032 -3.88727 D13 0.32845 -0.00002 0.00002 -0.00042 -0.00041 0.32804 Item Value Threshold Pt100 Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in energy=-9.358450D-08 Optimization completed. -- Optimized point # 100 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0854 -DE/DX = 0.0 ! ! B2 1.0843 -DE/DX = 0.0 ! ! B3 1.5078 -DE/DX = -0.0001 ! ! B4 1.3155 -DE/DX = -0.0002 ! ! B5 1.074 -DE/DX = 0.0 ! ! B6 1.0735 -DE/DX = 0.0 ! ! B7 1.0768 -DE/DX = 0.0 ! ! B8 4.2648 -DE/DX = 0.0001 ! ! B9 3.6868 -DE/DX = 0.0011 ! ! B10 1.3156 -DE/DX = -0.0004 ! ! B11 1.074 -DE/DX = 0.0 ! ! B12 1.5079 -DE/DX = -0.0002 ! ! B13 1.0768 -DE/DX = 0.0 ! ! B14 1.0855 -DE/DX = 0.0 ! ! B15 1.0843 -DE/DX = 0.0 ! ! A1 107.7195 -DE/DX = -0.0001 ! ! A2 110.4161 -DE/DX = -0.0001 ! ! A3 124.9105 -DE/DX = -0.0004 ! ! A4 121.8181 -DE/DX = -0.0001 ! ! A5 121.8555 -DE/DX = -0.0001 ! ! A6 115.3846 -DE/DX = 0.0 ! ! A7 86.0153 -DE/DX = 0.0004 ! ! A8 73.0777 -DE/DX = -0.001 ! ! A9 73.0864 -DE/DX = -0.0009 ! ! A10 82.3375 -DE/DX = 0.0003 ! ! A11 124.9121 -DE/DX = -0.0007 ! ! A12 119.6625 -DE/DX = 0.0 ! ! A13 109.586 -DE/DX = 0.0 ! ! A14 110.4128 -DE/DX = 0.0 ! ! D1 119.6596 -DE/DX = -0.0001 ! ! D2 18.7818 -DE/DX = -0.0001 ! ! D3 -1.5009 -DE/DX = -0.0003 ! ! D4 178.1505 -DE/DX = 0.0001 ! ! D5 177.7914 -DE/DX = 0.0 ! ! D6 65.7742 -DE/DX = -0.0007 ! ! D7 67.8626 -DE/DX = 0.0008 ! ! D8 -52.9932 -DE/DX = 0.0002 ! ! D9 73.6595 -DE/DX = -0.0002 ! ! D10 67.8591 -DE/DX = -0.0005 ! ! D11 -109.842 -DE/DX = 0.0 ! ! D12 -222.7243 -DE/DX = 0.0 ! ! D13 18.7953 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.09128 NET REACTION COORDINATE UP TO THIS POINT = 9.85821 # OF POINTS ALONG THE PATH =100 # OF STEPS = 3 ---------------------------------------------------------------------- Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- ENERGY RX.COORD B1 B2 B3 1 -231.61932 0.00000 1.07602 1.07426 1.38924 2 -231.61978 0.09718 1.07642 1.07493 1.39839 3 -231.62038 0.19715 1.07666 1.07532 1.40337 4 -231.62120 0.29714 1.07694 1.07571 1.40822 5 -231.62224 0.39708 1.07716 1.07614 1.41308 6 -231.62346 0.49705 1.07750 1.07651 1.41792 7 -231.62486 0.59705 1.07778 1.07694 1.42271 8 -231.62640 0.69703 1.07812 1.07732 1.42740 9 -231.62806 0.79703 1.07838 1.07776 1.43207 10 -231.62982 0.89700 1.07876 1.07812 1.43658 11 -231.63166 0.99699 1.07899 1.07855 1.44106 12 -231.63356 1.09698 1.07930 1.07894 1.44541 13 -231.63549 1.19698 1.07960 1.07930 1.44958 14 -231.63745 1.29697 1.07989 1.07966 1.45365 15 -231.63942 1.39697 1.08017 1.08000 1.45757 16 -231.64138 1.49696 1.08045 1.08033 1.46141 17 -231.64332 1.59695 1.08072 1.08062 1.46501 18 -231.64523 1.69694 1.08098 1.08092 1.46854 19 -231.64711 1.79693 1.08122 1.08117 1.47182 20 -231.64894 1.89692 1.08145 1.08144 1.47503 21 -231.65072 1.99691 1.08168 1.08164 1.47796 22 -231.65244 2.09690 1.08187 1.08188 1.48083 23 -231.65410 2.19689 1.08208 1.08202 1.48339 24 -231.65570 2.29687 1.08224 1.08226 1.48589 25 -231.65723 2.39685 1.08244 1.08233 1.48808 26 -231.65870 2.49683 1.08254 1.08257 1.49020 27 -231.66009 2.59681 1.08270 1.08268 1.49211 28 -231.66143 2.69679 1.08281 1.08280 1.49368 29 -231.66271 2.79676 1.08295 1.08286 1.49519 30 -231.66392 2.89673 1.08303 1.08298 1.49655 31 -231.66508 2.99670 1.08320 1.08295 1.49760 32 -231.66619 3.09668 1.08319 1.08314 1.49864 33 -231.66725 3.19666 1.08327 1.08320 1.49956 34 -231.66827 3.29665 1.08328 1.08330 1.50024 35 -231.66924 3.39654 1.08366 1.08305 1.50100 36 -231.67018 3.49649 1.08347 1.08334 1.50171 37 -231.67107 3.59648 1.08354 1.08339 1.50226 38 -231.67193 3.69646 1.08365 1.08337 1.50269 39 -231.67276 3.79643 1.08374 1.08336 1.50306 40 -231.67355 3.89626 1.08339 1.08367 1.50323 41 -231.67431 3.99616 1.08385 1.08338 1.50353 42 -231.67504 4.09614 1.08349 1.08365 1.50387 43 -231.67574 4.19598 1.08351 1.08372 1.50433 44 -231.67641 4.29583 1.08403 1.08348 1.50457 45 -231.67706 4.39579 1.08383 1.08362 1.50484 46 -231.67768 4.49578 1.08401 1.08359 1.50509 47 -231.67828 4.59577 1.08399 1.08364 1.50533 48 -231.67886 4.69557 1.08427 1.08355 1.50554 49 -231.67941 4.79546 1.08398 1.08371 1.50576 50 -231.67994 4.89542 1.08418 1.08366 1.50595 51 -231.68045 4.99541 1.08416 1.08372 1.50615 52 -231.68094 5.09541 1.08421 1.08372 1.50633 53 -231.68141 5.19540 1.08426 1.08377 1.50650 54 -231.68186 5.29539 1.08428 1.08373 1.50667 55 -231.68229 5.39513 1.08441 1.08408 1.50680 56 -231.68270 5.49494 1.08432 1.08353 1.50699 57 -231.68310 5.59487 1.08442 1.08395 1.50708 58 -231.68349 5.69484 1.08442 1.08375 1.50722 59 -231.68385 5.79482 1.08447 1.08381 1.50733 60 -231.68420 5.89424 1.08454 1.08337 1.50744 61 -231.68454 5.99397 1.08453 1.08404 1.50752 62 -231.68487 6.09390 1.08458 1.08379 1.50761 63 -231.68518 6.19382 1.08462 1.08388 1.50771 64 -231.68548 6.29377 1.08464 1.08399 1.50774 65 -231.68577 6.39370 1.08466 1.08393 1.50781 66 -231.68604 6.49362 1.08471 1.08384 1.50788 67 -231.68631 6.59358 1.08474 1.08390 1.50793 68 -231.68656 6.69352 1.08478 1.08403 1.50798 69 -231.68680 6.79348 1.08480 1.08398 1.50801 70 -231.68704 6.89344 1.08484 1.08396 1.50803 71 -231.68726 6.99339 1.08485 1.08400 1.50805 72 -231.68747 7.09333 1.08490 1.08406 1.50803 73 -231.68768 7.19311 1.08489 1.08404 1.50807 74 -231.68787 7.29287 1.08495 1.08396 1.50799 75 -231.68806 7.39240 1.08489 1.08398 1.50814 76 -231.68824 7.49171 1.08501 1.08417 1.50791 77 -231.68840 7.58893 1.08496 1.08423 1.50815 78 -231.68856 7.68515 1.08498 1.08368 1.50787 79 -231.68871 7.78268 1.08512 1.08420 1.50808 80 -231.68886 7.88142 1.08504 1.08395 1.50787 81 -231.68900 7.98067 1.08512 1.08420 1.50816 82 -231.68913 8.07922 1.08520 1.08413 1.50752 83 -231.68925 8.17724 1.08505 1.08403 1.50836 84 -231.68937 8.27610 1.08522 1.08414 1.50787 85 -231.68948 8.37394 1.08525 1.08417 1.50803 86 -231.68958 8.46987 1.08522 1.08409 1.50798 87 -231.68968 8.56655 1.08523 1.08413 1.50771 88 -231.68977 8.65869 1.08532 1.08406 1.50819 89 -231.68985 8.75396 1.08527 1.08421 1.50772 90 -231.68993 8.84301 1.08542 1.08409 1.50808 91 -231.69000 8.93478 1.08538 1.08427 1.50786 92 -231.69007 9.02810 1.08529 1.08414 1.50785 93 -231.69014 9.12304 1.08539 1.08421 1.50784 94 -231.69021 9.21540 1.08539 1.08419 1.50784 95 -231.69027 9.31307 1.08549 1.08420 1.50776 96 -231.69033 9.41051 1.08545 1.08422 1.50780 97 -231.69038 9.49582 1.08573 1.08413 1.50790 98 -231.69043 9.58434 1.08530 1.08430 1.50775 99 -231.69048 9.67493 1.08547 1.08424 1.50778 100 -231.69052 9.76672 1.08574 1.08426 1.50772 101 -231.69057 9.85821 1.08536 1.08427 1.50782 B4 B5 B6 B7 B8 1 1.38920 1.07426 1.07602 1.07585 2.45707 2 1.38025 1.07361 1.07561 1.07585 2.47105 3 1.37595 1.07332 1.07542 1.07583 2.47876 4 1.37150 1.07300 1.07528 1.07585 2.48654 5 1.36739 1.07286 1.07508 1.07572 2.49417 6 1.36326 1.07244 1.07501 1.07585 2.50264 7 1.35936 1.07225 1.07486 1.07579 2.51091 8 1.35579 1.07194 1.07481 1.07586 2.51994 9 1.35229 1.07183 1.07466 1.07576 2.52881 10 1.34914 1.07150 1.07466 1.07587 2.53870 11 1.34605 1.07146 1.07449 1.07573 2.54834 12 1.34320 1.07129 1.07443 1.07572 2.55871 13 1.34071 1.07115 1.07438 1.07571 2.56981 14 1.33832 1.07100 1.07435 1.07572 2.58145 15 1.33618 1.07093 1.07426 1.07565 2.59352 16 1.33411 1.07079 1.07427 1.07568 2.60609 17 1.33238 1.07073 1.07420 1.07563 2.61945 18 1.33066 1.07061 1.07422 1.07568 2.63329 19 1.32925 1.07058 1.07416 1.07562 2.64800 20 1.32784 1.07048 1.07420 1.07567 2.66320 21 1.32670 1.07047 1.07414 1.07562 2.67936 22 1.32555 1.07040 1.07419 1.07568 2.69604 23 1.32464 1.07041 1.07413 1.07561 2.71371 24 1.32371 1.07035 1.07420 1.07569 2.73193 25 1.32299 1.07039 1.07410 1.07560 2.75114 26 1.32221 1.07035 1.07420 1.07571 2.77087 27 1.32156 1.07036 1.07419 1.07570 2.79124 28 1.32107 1.07036 1.07420 1.07572 2.81270 29 1.32049 1.07046 1.07414 1.07568 2.83479 30 1.32006 1.07044 1.07416 1.07571 2.85682 31 1.31973 1.07059 1.07408 1.07567 2.88005 32 1.31936 1.07047 1.07418 1.07574 2.90297 33 1.31901 1.07051 1.07418 1.07576 2.92636 34 1.31875 1.07052 1.07418 1.07574 2.95021 35 1.31833 1.07095 1.07403 1.07580 2.97394 36 1.31802 1.07071 1.07411 1.07573 2.99759 37 1.31781 1.07065 1.07415 1.07576 3.02126 38 1.31767 1.07081 1.07411 1.07581 3.04504 39 1.31754 1.07096 1.07408 1.07584 3.06878 40 1.31760 1.07118 1.07397 1.07572 3.09274 41 1.31747 1.07112 1.07406 1.07588 3.11613 42 1.31730 1.07171 1.07376 1.07579 3.13957 43 1.31703 1.07167 1.07377 1.07577 3.16257 44 1.31700 1.07098 1.07418 1.07592 3.18556 45 1.31691 1.07141 1.07394 1.07586 3.20843 46 1.31684 1.07132 1.07405 1.07591 3.23113 47 1.31677 1.07150 1.07398 1.07591 3.25369 48 1.31672 1.07122 1.07422 1.07600 3.27597 49 1.31668 1.07180 1.07384 1.07592 3.29817 50 1.31665 1.07161 1.07401 1.07599 3.32021 51 1.31659 1.07181 1.07393 1.07598 3.34205 52 1.31652 1.07185 1.07393 1.07600 3.36372 53 1.31648 1.07191 1.07391 1.07601 3.38521 54 1.31643 1.07201 1.07391 1.07603 3.40654 55 1.31643 1.07180 1.07391 1.07601 3.42769 56 1.31633 1.07219 1.07389 1.07609 3.44852 57 1.31629 1.07217 1.07386 1.07607 3.46945 58 1.31626 1.07227 1.07386 1.07611 3.49016 59 1.31628 1.07235 1.07385 1.07612 3.51073 60 1.31649 1.07210 1.07390 1.07609 3.53082 61 1.31625 1.07257 1.07379 1.07615 3.55113 62 1.31626 1.07247 1.07383 1.07617 3.57115 63 1.31606 1.07252 1.07381 1.07618 3.59119 64 1.31607 1.07267 1.07376 1.07620 3.61102 65 1.31620 1.07281 1.07372 1.07621 3.63066 66 1.31618 1.07273 1.07378 1.07626 3.65018 67 1.31615 1.07278 1.07380 1.07628 3.66956 68 1.31616 1.07293 1.07372 1.07629 3.68891 69 1.31614 1.07296 1.07372 1.07631 3.70813 70 1.31609 1.07299 1.07374 1.07634 3.72732 71 1.31606 1.07307 1.07371 1.07636 3.74627 72 1.31602 1.07314 1.07368 1.07636 3.76504 73 1.31597 1.07318 1.07365 1.07637 3.78373 74 1.31603 1.07315 1.07370 1.07642 3.80250 75 1.31597 1.07322 1.07368 1.07642 3.82098 76 1.31598 1.07339 1.07365 1.07644 3.83908 77 1.31605 1.07348 1.07363 1.07646 3.85684 78 1.31607 1.07301 1.07374 1.07653 3.87462 79 1.31577 1.07352 1.07356 1.07649 3.89255 80 1.31600 1.07334 1.07367 1.07655 3.91110 81 1.31585 1.07361 1.07359 1.07655 3.92920 82 1.31579 1.07354 1.07356 1.07657 3.94754 83 1.31591 1.07352 1.07364 1.07661 3.96593 84 1.31581 1.07359 1.07356 1.07660 3.98387 85 1.31580 1.07371 1.07366 1.07666 4.00194 86 1.31574 1.07348 1.07346 1.07659 4.01901 87 1.31582 1.07372 1.07361 1.07667 4.03694 88 1.31568 1.07358 1.07352 1.07668 4.05239 89 1.31576 1.07380 1.07357 1.07669 4.07053 90 1.31571 1.07372 1.07365 1.07674 4.08594 91 1.31570 1.07387 1.07351 1.07673 4.10260 92 1.31568 1.07379 1.07358 1.07674 4.11847 93 1.31565 1.07390 1.07354 1.07677 4.13589 94 1.31562 1.07386 1.07354 1.07675 4.15325 95 1.31561 1.07391 1.07353 1.07681 4.17039 96 1.31555 1.07393 1.07353 1.07680 4.18830 97 1.31549 1.07387 1.07348 1.07688 4.20318 98 1.31564 1.07399 1.07353 1.07680 4.21742 99 1.31549 1.07398 1.07350 1.07681 4.23373 100 1.31559 1.07398 1.07350 1.07691 4.24851 101 1.31546 1.07404 1.07351 1.07682 4.26485 B9 B10 B11 B12 B13 1 2.02069 1.38920 1.07426 1.38923 1.07586 2 2.04845 1.38026 1.07360 1.39839 1.07585 3 2.06295 1.37596 1.07331 1.40339 1.07582 4 2.07749 1.37150 1.07300 1.40821 1.07585 5 2.09209 1.36740 1.07283 1.41311 1.07570 6 2.10668 1.36325 1.07245 1.41792 1.07586 7 2.12134 1.35936 1.07225 1.42270 1.07579 8 2.13606 1.35578 1.07195 1.42740 1.07588 9 2.15081 1.35229 1.07183 1.43206 1.07576 10 2.16564 1.34912 1.07150 1.43658 1.07591 11 2.18050 1.34604 1.07147 1.44105 1.07573 12 2.19541 1.34319 1.07129 1.44540 1.07573 13 2.21044 1.34071 1.07116 1.44957 1.07571 14 2.22553 1.33832 1.07099 1.45363 1.07573 15 2.24070 1.33618 1.07098 1.45755 1.07563 16 2.25591 1.33411 1.07079 1.46139 1.07569 17 2.27127 1.33238 1.07079 1.46499 1.07561 18 2.28668 1.33066 1.07061 1.46853 1.07568 19 2.30230 1.32925 1.07065 1.47181 1.07560 20 2.31798 1.32784 1.07048 1.47502 1.07568 21 2.33391 1.32670 1.07056 1.47795 1.07559 22 2.34993 1.32555 1.07039 1.48082 1.07569 23 2.36625 1.32464 1.07052 1.48339 1.07557 24 2.38267 1.32371 1.07034 1.48588 1.07570 25 2.39944 1.32299 1.07056 1.48807 1.07554 26 2.41629 1.32221 1.07032 1.49020 1.07572 27 2.43339 1.32156 1.07036 1.49211 1.07570 28 2.45086 1.32108 1.07036 1.49369 1.07572 29 2.46848 1.32047 1.07047 1.49519 1.07567 30 2.48618 1.32004 1.07045 1.49654 1.07570 31 2.50411 1.31972 1.07060 1.49760 1.07563 32 2.52206 1.31937 1.07048 1.49864 1.07575 33 2.54010 1.31902 1.07051 1.49956 1.07577 34 2.55829 1.31876 1.07062 1.50025 1.07575 35 2.57647 1.31835 1.07056 1.50099 1.07580 36 2.59465 1.31802 1.07077 1.50171 1.07571 37 2.61286 1.31781 1.07079 1.50228 1.07577 38 2.63104 1.31768 1.07078 1.50271 1.07582 39 2.64919 1.31757 1.07079 1.50308 1.07585 40 2.66720 1.31759 1.07111 1.50326 1.07569 41 2.68521 1.31750 1.07091 1.50353 1.07589 42 2.70328 1.31732 1.07109 1.50386 1.07577 43 2.72133 1.31703 1.07122 1.50432 1.07576 44 2.73927 1.31700 1.07121 1.50457 1.07592 45 2.75721 1.31691 1.07133 1.50484 1.07586 46 2.77511 1.31684 1.07138 1.50509 1.07591 47 2.79298 1.31677 1.07147 1.50533 1.07591 48 2.81071 1.31673 1.07149 1.50554 1.07599 49 2.82844 1.31670 1.07161 1.50577 1.07593 50 2.84613 1.31666 1.07167 1.50596 1.07599 51 2.86381 1.31660 1.07176 1.50615 1.07598 52 2.88146 1.31653 1.07184 1.50634 1.07600 53 2.89905 1.31647 1.07190 1.50650 1.07601 54 2.91660 1.31643 1.07198 1.50667 1.07603 55 2.93401 1.31643 1.07205 1.50682 1.07601 56 2.95146 1.31635 1.07209 1.50698 1.07609 57 2.96883 1.31632 1.07220 1.50709 1.07607 58 2.98618 1.31629 1.07224 1.50721 1.07611 59 3.00347 1.31628 1.07233 1.50731 1.07613 60 3.02052 1.31630 1.07228 1.50740 1.07615 61 3.03764 1.31629 1.07251 1.50754 1.07614 62 3.05478 1.31621 1.07251 1.50759 1.07618 63 3.07193 1.31618 1.07258 1.50768 1.07619 64 3.08905 1.31613 1.07269 1.50778 1.07619 65 3.10606 1.31607 1.07275 1.50783 1.07623 66 3.12300 1.31609 1.07273 1.50787 1.07627 67 3.13993 1.31605 1.07280 1.50790 1.07627 68 3.15677 1.31609 1.07293 1.50794 1.07628 69 3.17361 1.31603 1.07295 1.50798 1.07631 70 3.19040 1.31610 1.07298 1.50800 1.07633 71 3.20715 1.31609 1.07305 1.50803 1.07635 72 3.22387 1.31608 1.07315 1.50805 1.07637 73 3.24052 1.31611 1.07320 1.50805 1.07639 74 3.25717 1.31607 1.07314 1.50812 1.07643 75 3.27373 1.31607 1.07323 1.50804 1.07645 76 3.29027 1.31588 1.07339 1.50815 1.07644 77 3.30633 1.31579 1.07348 1.50802 1.07646 78 3.32222 1.31586 1.07288 1.50807 1.07658 79 3.33848 1.31612 1.07361 1.50790 1.07648 80 3.35499 1.31582 1.07329 1.50816 1.07656 81 3.37167 1.31590 1.07365 1.50778 1.07654 82 3.38823 1.31585 1.07350 1.50836 1.07657 83 3.40487 1.31585 1.07355 1.50775 1.07665 84 3.42134 1.31582 1.07362 1.50807 1.07659 85 3.43781 1.31580 1.07360 1.50780 1.07664 86 3.45370 1.31582 1.07367 1.50800 1.07663 87 3.47012 1.31572 1.07373 1.50799 1.07666 88 3.48498 1.31573 1.07378 1.50759 1.07671 89 3.50122 1.31566 1.07364 1.50823 1.07669 90 3.51549 1.31567 1.07399 1.50732 1.07672 91 3.53098 1.31575 1.07361 1.50798 1.07673 92 3.54651 1.31559 1.07389 1.50765 1.07673 93 3.56281 1.31574 1.07395 1.50792 1.07678 94 3.57844 1.31564 1.07377 1.50773 1.07675 95 3.59525 1.31561 1.07387 1.50795 1.07682 96 3.61224 1.31560 1.07393 1.50762 1.07680 97 3.62624 1.31558 1.07360 1.50775 1.07686 98 3.64098 1.31552 1.07414 1.50766 1.07678 99 3.65611 1.31561 1.07377 1.50784 1.07688 100 3.67139 1.31548 1.07392 1.50761 1.07683 101 3.68680 1.31556 1.07402 1.50787 1.07685 B14 B15 A1 A2 A3 1 1.07602 1.07426 113.82723 118.87923 120.49142 2 1.07642 1.07493 113.49419 118.33015 120.49599 3 1.07666 1.07533 113.28291 118.01576 120.50958 4 1.07694 1.07569 113.10254 117.71225 120.51588 5 1.07717 1.07625 112.88947 117.40685 120.52635 6 1.07750 1.07646 112.69252 117.09645 120.53735 7 1.07778 1.07694 112.48404 116.78735 120.55054 8 1.07812 1.07723 112.26532 116.47925 120.56735 9 1.07838 1.07776 112.04970 116.17179 120.58525 10 1.07876 1.07798 111.82802 115.86914 120.60683 11 1.07899 1.07856 111.60987 115.56785 120.62998 12 1.07930 1.07893 111.39078 115.27214 120.65570 13 1.07960 1.07930 111.17301 114.98602 120.68583 14 1.07990 1.07963 110.96114 114.70392 120.71912 15 1.08016 1.08004 110.75159 114.43142 120.75516 16 1.08046 1.08032 110.54607 114.16292 120.79343 17 1.08071 1.08066 110.34864 113.90962 120.83709 18 1.08098 1.08091 110.15562 113.65932 120.88297 19 1.08121 1.08121 109.97342 113.42624 120.93478 20 1.08145 1.08143 109.79574 113.19633 120.98904 21 1.08167 1.08169 109.63112 112.98546 121.04969 22 1.08187 1.08187 109.47104 112.77774 121.11295 23 1.08206 1.08209 109.32586 112.59072 121.18282 24 1.08224 1.08224 109.18511 112.40660 121.25537 25 1.08241 1.08242 109.06068 112.24467 121.33422 26 1.08255 1.08255 108.93997 112.08393 121.41535 27 1.08270 1.08268 108.83080 111.93864 121.50019 28 1.08282 1.08277 108.73883 111.81555 121.59151 29 1.08292 1.08293 108.65319 111.69518 121.68404 30 1.08303 1.08298 108.57346 111.58533 121.77678 31 1.08310 1.08312 108.51058 111.49631 121.87311 32 1.08321 1.08310 108.44838 111.40477 121.96793 33 1.08329 1.08316 108.39361 111.32266 122.06222 34 1.08338 1.08315 108.35107 111.25644 122.15623 35 1.08332 1.08357 108.30745 111.18501 122.24617 36 1.08351 1.08331 108.26512 111.11749 122.33180 37 1.08356 1.08337 108.22803 111.05959 122.41632 38 1.08358 1.08347 108.19963 111.01254 122.50010 39 1.08361 1.08354 108.17427 110.96777 122.58134 40 1.08384 1.08311 108.16196 110.93585 122.66202 41 1.08367 1.08361 108.14128 110.89480 122.73625 42 1.08392 1.08320 108.12278 110.85312 122.81114 43 1.08400 1.08319 108.09493 110.80532 122.87448 44 1.08380 1.08373 108.07569 110.77442 122.93280 45 1.08396 1.08349 108.05781 110.74046 122.99517 46 1.08395 1.08365 108.03989 110.70919 123.05104 47 1.08402 1.08361 108.02265 110.67826 123.10573 48 1.08396 1.08390 108.00614 110.65043 123.15336 49 1.08413 1.08354 107.99045 110.62110 123.20504 50 1.08411 1.08374 107.97542 110.59591 123.25076 51 1.08418 1.08369 107.96023 110.57157 123.29694 52 1.08421 1.08372 107.94569 110.54882 123.34061 53 1.08425 1.08376 107.93234 110.52810 123.38141 54 1.08429 1.08374 107.91969 110.50752 123.42175 55 1.08432 1.08399 107.90635 110.48832 123.45926 56 1.08437 1.08364 107.89795 110.46950 123.49926 57 1.08440 1.08389 107.88658 110.45645 123.53780 58 1.08444 1.08378 107.87621 110.44159 123.57483 59 1.08447 1.08383 107.86481 110.42891 123.60876 60 1.08450 1.08367 107.85425 110.41612 123.63300 61 1.08455 1.08394 107.84469 110.40671 123.67847 62 1.08457 1.08386 107.83615 110.39858 123.71072 63 1.08460 1.08391 107.83358 110.39100 123.74814 64 1.08464 1.08395 107.82472 110.38604 123.78454 65 1.08468 1.08392 107.81498 110.38166 123.81506 66 1.08470 1.08389 107.80779 110.37605 123.84804 67 1.08473 1.08394 107.80096 110.37529 123.88304 68 1.08476 1.08398 107.79326 110.36894 123.91633 69 1.08480 1.08398 107.78879 110.37036 123.95031 70 1.08482 1.08396 107.78661 110.36547 123.98458 71 1.08486 1.08400 107.78618 110.36614 124.01819 72 1.08487 1.08402 107.77770 110.36773 124.05426 73 1.08493 1.08405 107.78444 110.36727 124.08500 74 1.08492 1.08398 107.77918 110.36542 124.11752 75 1.08502 1.08408 107.79541 110.36361 124.14061 76 1.08497 1.08410 107.77212 110.37378 124.17665 77 1.08503 1.08419 107.81489 110.35778 124.18142 78 1.08512 1.08386 107.79202 110.37101 124.23624 79 1.08499 1.08410 107.75790 110.40571 124.30619 80 1.08513 1.08404 107.77553 110.38641 124.33847 81 1.08510 1.08414 107.77144 110.40725 124.36730 82 1.08510 1.08409 107.73950 110.39145 124.42726 83 1.08522 1.08412 107.78988 110.40031 124.43237 84 1.08516 1.08412 107.73166 110.42331 124.48947 85 1.08524 1.08409 107.76191 110.42368 124.50337 86 1.08514 1.08415 107.71021 110.45600 124.54492 87 1.08524 1.08416 107.77648 110.40288 124.56524 88 1.08543 1.08413 107.69147 110.44410 124.61370 89 1.08508 1.08415 107.79815 110.40888 124.63073 90 1.08555 1.08421 107.65558 110.44502 124.67146 91 1.08522 1.08411 107.78089 110.43431 124.69161 92 1.08530 1.08423 107.69254 110.41176 124.72780 93 1.08555 1.08420 107.76139 110.42493 124.72998 94 1.08522 1.08421 107.71025 110.42517 124.76065 95 1.08548 1.08420 107.72567 110.43851 124.78361 96 1.08542 1.08422 107.71456 110.41603 124.82046 97 1.08528 1.08415 107.70926 110.44383 124.83813 98 1.08554 1.08432 107.70648 110.39416 124.85626 99 1.08555 1.08421 107.71557 110.43247 124.86805 100 1.08563 1.08426 107.69102 110.40793 124.90231 101 1.08554 1.08429 107.71949 110.41605 124.91047 A4 A5 A6 A7 A8 1 118.87990 119.00688 118.19305 127.33260 101.85248 2 119.40330 119.45457 118.01480 126.76319 101.38408 3 119.63607 119.66029 117.92653 126.44287 101.12669 4 119.89548 119.88184 117.84163 126.13354 100.87382 5 120.11205 120.06908 117.76048 125.79862 100.61327 6 120.34272 120.26957 117.68200 125.48133 100.35037 7 120.55045 120.45377 117.60922 125.14040 100.08307 8 120.73176 120.61872 117.54428 124.79253 99.80596 9 120.90977 120.78323 117.48101 124.42914 99.52897 10 121.06104 120.92819 117.42687 124.06279 99.24108 11 121.20874 121.07295 117.37366 123.67578 98.95406 12 121.33938 121.20511 117.32654 123.28552 98.65980 13 121.44440 121.32042 117.28806 122.87651 98.35672 14 121.54433 121.43217 117.25006 122.46031 98.05010 15 121.62657 121.53168 117.21911 122.02768 97.73835 16 121.70502 121.62794 117.18835 121.59550 97.42356 17 121.76110 121.70889 117.16475 121.13971 97.10076 18 121.81754 121.78888 117.13999 120.68477 96.77588 19 121.85453 121.85464 117.12122 120.20587 96.44312 20 121.89291 121.91977 117.10087 119.72801 96.10828 21 121.91483 121.97165 117.08540 119.22587 95.76571 22 121.93914 122.02321 117.06791 118.72516 95.42115 23 121.94988 122.06236 117.05435 118.20008 95.06924 24 121.96401 122.10144 117.03832 117.67742 94.71564 25 121.96706 122.12880 117.02556 117.13107 94.35568 26 121.97575 122.15700 117.00924 116.59064 93.99513 27 121.97848 122.17770 116.99463 116.03692 93.63154 28 121.97419 122.18767 116.98098 115.46806 93.26351 29 121.97879 122.20064 116.96269 114.90795 92.89744 30 121.97622 122.20503 116.94791 114.33756 92.53223 31 121.96976 122.20371 116.93293 113.76779 92.16837 32 121.96936 122.20171 116.91481 113.19575 91.80939 33 121.96865 122.19759 116.89645 112.63179 91.45394 34 121.96484 122.18668 116.87804 112.07363 91.10444 35 121.97004 122.18556 116.85624 111.52949 90.76353 36 121.97294 122.17421 116.83611 110.98953 90.42515 37 121.96920 122.16188 116.81825 110.45281 90.09176 38 121.96163 122.14853 116.80005 109.92446 89.76541 39 121.95579 122.13503 116.78002 109.40643 89.44713 40 121.94147 122.11584 116.76089 108.90879 89.14039 41 121.94000 122.10282 116.74008 108.41024 88.84034 42 121.93577 122.09487 116.71794 107.92737 88.54444 43 121.94090 122.08647 116.69619 107.45818 88.25430 44 121.93506 122.06791 116.67991 106.99347 87.96879 45 121.92614 122.06078 116.65901 106.53664 87.68871 46 121.92122 122.05010 116.63951 106.08882 87.41360 47 121.91405 122.04132 116.61933 105.64892 87.14304 48 121.90875 122.02953 116.60070 105.22344 86.88007 49 121.89730 122.02379 116.58056 104.79803 86.61854 50 121.89100 122.01609 116.56227 104.38104 86.36089 51 121.88323 122.01111 116.54189 103.96885 86.10574 52 121.87723 122.00590 116.52172 103.56263 85.85301 53 121.87042 122.00055 116.50239 103.16588 85.60337 54 121.86316 121.99685 116.48320 102.76946 85.35530 55 121.85509 121.98974 116.46326 102.38420 85.11022 56 121.84822 121.99281 116.44338 101.99504 84.86481 57 121.84265 121.99111 116.42285 101.61463 84.62167 58 121.83472 121.98685 116.40093 101.23737 84.37948 59 121.82738 121.98004 116.38065 100.86350 84.13858 60 121.81599 121.96102 116.36752 100.49795 83.90128 61 121.81247 121.97340 116.33442 100.13258 83.66273 62 121.80746 121.96911 116.31513 99.76733 83.42283 63 121.80810 121.97401 116.28886 99.40275 83.18088 64 121.80085 121.97245 116.26782 99.03961 82.93682 65 121.79314 121.96451 116.24780 98.68165 82.69452 66 121.78912 121.96048 116.22166 98.32575 82.45406 67 121.78567 121.95721 116.19484 97.97008 82.21282 68 121.77767 121.95147 116.16695 97.61690 81.97331 69 121.77593 121.94954 116.14083 97.26492 81.73134 70 121.77474 121.94933 116.11516 96.91431 81.48780 71 121.77185 121.94553 116.08805 96.56503 81.24418 72 121.76559 121.94135 116.05973 96.21527 80.99979 73 121.76730 121.93901 116.03454 95.86722 80.75507 74 121.76529 121.94244 116.01206 95.51758 80.50399 75 121.76517 121.93523 115.98688 95.16918 80.25425 76 121.74764 121.93456 115.95886 94.82359 80.00440 77 121.75206 121.93302 115.94391 94.48246 79.75701 78 121.75411 121.94378 115.90680 94.14571 79.50750 79 121.76161 121.91425 115.85527 93.80443 79.26255 80 121.76023 121.91466 115.83570 93.45378 79.00495 81 121.76330 121.90853 115.80139 93.10125 78.74301 82 121.76581 121.92415 115.78105 92.75584 78.48945 83 121.78186 121.88257 115.74732 92.38771 78.21341 84 121.75896 121.92285 115.72500 92.03938 77.94567 85 121.76559 121.86966 115.69071 91.68176 77.67772 86 121.76041 121.91247 115.67342 91.34080 77.41816 87 121.76120 121.87292 115.64084 90.98495 77.14006 88 121.77902 121.92341 115.62395 90.65797 76.88681 89 121.76173 121.85350 115.59667 90.30336 76.60876 90 121.78745 121.91614 115.58028 89.98664 76.36595 91 121.77221 121.85459 115.54788 89.63827 76.07889 92 121.78368 121.88090 115.53212 89.29003 75.80531 93 121.77977 121.88486 115.51489 88.94676 75.52418 94 121.76584 121.86403 115.49965 88.57153 75.23666 95 121.77842 121.87436 115.47153 88.20112 74.92240 96 121.77336 121.86031 115.44897 87.79906 74.59060 97 121.74008 121.83934 115.40610 87.46895 74.31898 98 121.80547 121.89113 115.44420 87.10595 74.00202 99 121.79262 121.84021 115.40234 86.76310 73.71637 100 121.77328 121.87269 115.38647 86.37188 73.37934 101 121.81808 121.85547 115.38459 86.01533 73.07767 A9 A10 A11 A12 A13 1 101.85187 96.43259 120.49175 118.19481 119.00492 2 101.38386 95.24009 120.49540 118.37405 118.53871 3 101.12766 94.60483 120.50648 118.46680 118.27033 4 100.87352 93.97625 120.51547 118.55906 118.02048 5 100.61203 93.34482 120.52602 118.64658 117.74018 6 100.35027 92.72035 120.53734 118.73589 117.47845 7 100.08189 92.09696 120.55186 118.81915 117.20676 8 99.80599 91.48259 120.56788 118.89802 116.92717 9 99.52743 90.87107 120.58737 118.97413 116.65232 10 99.24110 90.27369 120.60797 119.04520 116.37306 11 98.95220 89.67895 120.63294 119.11314 116.09911 12 98.65776 89.09593 120.65902 119.17753 115.82514 13 98.35463 88.52993 120.68924 119.23463 115.55408 14 98.04767 87.97535 120.72325 119.29166 115.29186 15 97.73513 87.43216 120.76043 119.34183 115.03150 16 97.42035 86.89769 120.79893 119.39247 114.77647 17 97.09713 86.38340 120.84314 119.43579 114.53035 18 96.77228 85.87615 120.88919 119.48053 114.29047 19 96.43913 85.38968 120.94155 119.51858 114.06188 20 96.10435 84.91003 120.99589 119.55822 113.83985 21 95.76142 84.45125 121.05708 119.59171 113.63098 22 95.41696 83.99917 121.12033 119.62694 113.42888 23 95.06473 83.56781 121.19075 119.65633 113.24126 24 94.71128 83.14336 121.26315 119.68757 113.06056 25 94.35105 82.73958 121.34260 119.71297 112.89498 26 93.99068 82.34290 121.42347 119.74084 112.73619 27 93.62706 81.96081 121.50845 119.76482 112.58765 28 93.25910 81.60315 121.59933 119.78426 112.45588 29 92.89437 81.25546 121.69169 119.80714 112.33474 30 92.52855 80.91879 121.78468 119.82332 112.21515 31 92.16609 80.61020 121.87943 119.83668 112.11272 32 91.80555 80.30716 121.97497 119.84947 112.01262 33 91.45001 80.01920 122.06946 119.86077 111.91955 34 91.10099 79.75583 122.16254 119.86810 111.83680 35 90.76028 79.49883 122.25407 119.87893 111.75949 36 90.42076 79.24798 122.33967 119.88411 111.67349 37 90.08736 79.01629 122.42430 119.88637 111.59479 38 89.76161 78.80464 122.50701 119.88787 111.52694 39 89.44335 78.60842 122.58733 119.88868 111.46491 40 89.13930 78.44194 122.66193 119.88748 111.41494 41 88.83678 78.27546 122.74079 119.88681 111.36587 42 88.54262 78.11030 122.81096 119.88702 111.31064 43 88.25219 77.94454 122.87579 119.88633 111.24556 44 87.96558 77.80232 122.93940 119.88113 111.19091 45 87.68654 77.66866 122.99822 119.87859 111.13737 46 87.41126 77.54486 123.05525 119.87561 111.08693 47 87.14109 77.42925 123.10849 119.87266 111.03672 48 86.87758 77.32904 123.15809 119.86937 110.98960 49 86.61694 77.22996 123.20481 119.86601 110.94036 50 86.35856 77.14311 123.25278 119.86238 110.89574 51 86.10339 77.06130 123.29863 119.85859 110.85085 52 85.85038 76.98581 123.34327 119.85498 110.80716 53 85.60119 76.92195 123.38438 119.85197 110.76489 54 85.35288 76.86259 123.42452 119.84960 110.72327 55 85.10855 76.81782 123.46006 119.84796 110.68227 56 84.86298 76.77379 123.49925 119.84509 110.64410 57 84.61946 76.74229 123.53747 119.84146 110.60615 58 84.37704 76.72190 123.57502 119.83693 110.56942 59 84.13591 76.70891 123.61162 119.83215 110.53240 60 83.89934 76.71451 123.64487 119.82402 110.49596 61 83.65969 76.70990 123.67701 119.82994 110.46193 62 83.41939 76.72046 123.71614 119.82068 110.43013 63 83.17691 76.72848 123.74918 119.82199 110.39790 64 82.93591 76.74938 123.78154 119.82192 110.36739 65 82.69639 76.78828 123.81593 119.81873 110.33816 66 82.45497 76.83507 123.84929 119.81341 110.30789 67 82.21208 76.88431 123.88695 119.80854 110.27961 68 81.97004 76.94635 123.92132 119.80346 110.25073 69 81.72518 77.00999 123.95874 119.80019 110.22505 70 81.47964 77.08327 123.99016 119.79491 110.19753 71 81.23324 77.16465 124.02412 119.79216 110.17328 72 80.98605 77.25197 124.05858 119.78756 110.14920 73 80.73708 77.34801 124.09110 119.78360 110.12765 74 80.48669 77.44926 124.12139 119.78237 110.10839 75 80.23393 77.55714 124.14889 119.77971 110.09065 76 79.97941 77.66840 124.18198 119.78151 110.07253 77 79.72657 77.78465 124.20531 119.77641 110.06747 78 79.47756 77.92405 124.24922 119.77455 110.04010 79 79.22872 78.06314 124.30691 119.75422 109.99803 80 78.97449 78.15691 124.34151 119.75512 109.98011 81 78.71317 78.30613 124.37965 119.74255 109.95549 82 78.45938 78.42878 124.41266 119.75892 109.91322 83 78.20120 78.56704 124.46361 119.72828 109.90555 84 77.94061 78.69968 124.46742 119.73993 109.88795 85 77.66819 78.90047 124.52150 119.72337 109.87947 86 77.40038 79.02217 124.52602 119.72691 109.86009 87 77.12569 79.24566 124.58231 119.72808 109.81481 88 76.89043 79.35625 124.61221 119.70201 109.83519 89 76.60709 79.53049 124.63266 119.71876 109.77918 90 76.36576 79.69658 124.67910 119.68837 109.78571 91 76.10187 79.88678 124.67291 119.71058 109.76513 92 75.82887 80.11336 124.71620 119.70708 109.75435 93 75.51496 80.36398 124.74197 119.69718 109.71517 94 75.23023 80.48355 124.77050 119.70069 109.71228 95 74.91154 80.80184 124.78874 119.68387 109.68534 96 74.58951 81.03353 124.81713 119.68397 109.67556 97 74.34112 81.24578 124.81158 119.67148 109.62625 98 74.03553 81.53110 124.85648 119.68967 109.67087 99 73.72526 81.78162 124.86633 119.66430 109.60072 100 73.41702 82.07786 124.89544 119.68621 109.63551 101 73.08641 82.33754 124.91213 119.66253 109.58597 A14 D1 D2 D3 D4 1 118.87942 148.09530 35.81211 -35.80635 177.74876 2 118.32812 145.68099 36.95329 -34.61869 176.41018 3 118.00868 144.46825 37.48060 -33.93604 175.73757 4 117.71528 143.24908 38.02322 -33.28266 175.06244 5 117.39882 142.07422 38.52973 -32.59132 174.39125 6 117.09710 140.90715 39.02489 -31.91096 173.73778 7 116.78985 139.77160 39.49369 -31.21599 173.09752 8 116.48068 138.68508 39.92182 -30.50576 172.48258 9 116.17482 137.61319 40.33808 -29.79762 171.88155 10 115.87175 136.59524 40.71190 -29.08022 171.31316 11 115.57169 135.59306 41.07355 -28.36541 170.76058 12 115.27635 134.62986 41.40569 -27.64836 170.23572 13 114.98944 133.72872 41.69147 -26.93042 169.75669 14 114.70930 132.85993 41.95329 -26.21814 169.31022 15 114.43638 132.03004 42.18644 -25.50613 168.89757 16 114.16851 131.22241 42.40364 -24.79800 168.50624 17 113.91437 130.48127 42.57228 -24.09413 168.17460 18 113.66471 129.75558 42.72935 -23.39392 167.86310 19 113.43081 129.09644 42.83724 -22.69827 167.61694 20 113.20150 128.45178 42.93375 -22.00548 167.39168 21 112.98975 127.87309 42.98032 -21.31637 167.23682 22 112.78260 127.30773 43.01573 -20.62937 167.10316 23 112.59461 126.80724 43.00042 -19.94455 167.04398 24 112.41107 126.31873 42.97443 -19.26161 167.00547 25 112.24804 125.89340 42.89747 -18.57988 167.04380 26 112.08819 125.47456 42.81371 -17.90164 167.09901 27 111.94267 125.09681 42.69635 -17.22505 167.20543 28 111.81807 124.78255 42.52708 -16.55118 167.38638 29 111.69878 124.47590 42.34920 -15.88567 167.59284 30 111.58824 124.19261 42.15402 -15.22573 167.82163 31 111.49806 123.96443 41.91683 -14.58046 168.11154 32 111.40777 123.73213 41.68332 -13.94683 168.40250 33 111.32614 123.51926 41.43592 -13.32714 168.71652 34 111.25869 123.34734 41.15958 -12.72733 169.06479 35 111.18621 123.15460 40.90260 -12.14940 169.39972 36 111.11898 122.96332 40.64455 -11.58188 169.73038 37 111.06057 122.79949 40.37410 -11.03568 170.07393 38 111.01103 122.66937 40.08540 -10.51389 170.43165 39 110.96616 122.55187 39.79470 -10.01793 170.79139 40 110.93658 122.48949 39.47602 -9.56147 171.16561 41 110.89665 122.39056 39.18857 -9.12080 171.52070 42 110.85826 122.28929 38.90045 -8.68972 171.85022 43 110.81182 122.14351 38.64571 -8.27374 172.14268 44 110.77487 122.04005 38.37080 -7.88640 172.44727 45 110.74199 121.94428 38.09562 -7.52054 172.74220 46 110.70951 121.84933 37.82356 -7.17270 173.02268 47 110.67922 121.75717 37.55276 -6.84282 173.29355 48 110.65002 121.66662 37.28582 -6.54154 173.54618 49 110.62393 121.57735 37.01888 -6.24793 173.79688 50 110.59712 121.49276 36.75024 -5.97348 174.03165 51 110.57240 121.41423 36.47716 -5.70770 174.25573 52 110.54889 121.34021 36.19992 -5.45304 174.46891 53 110.52802 121.26993 35.91748 -5.21591 174.66506 54 110.50795 121.19924 35.63545 -4.98945 174.85915 55 110.48876 121.12933 35.35003 -4.78183 175.03536 56 110.46902 121.06673 35.05737 -4.56619 175.20784 57 110.45360 121.01086 34.75781 -4.38079 175.37114 58 110.44077 120.95143 34.45831 -4.20582 175.52301 59 110.42818 120.88792 34.15720 -4.04521 175.66899 60 110.41686 120.80570 33.86449 -3.91002 175.80619 61 110.40702 120.77072 33.54215 -3.76304 175.93225 62 110.39766 120.71960 33.22203 -3.62584 176.05351 63 110.39078 120.69664 32.87614 -3.47386 176.16672 64 110.38606 120.65556 32.53389 -3.34790 176.26615 65 110.38143 120.59599 32.20070 -3.24883 176.36473 66 110.37662 120.54857 31.86201 -3.15612 176.45805 67 110.37459 120.50699 31.51161 -3.06339 176.54476 68 110.37152 120.44833 31.17324 -2.98844 176.62723 69 110.37138 120.40395 30.81485 -2.90629 176.70023 70 110.37038 120.37245 30.45471 -2.82442 176.77308 71 110.37066 120.32759 30.08697 -2.75572 176.84069 72 110.37184 120.30183 29.71626 -2.69159 176.90558 73 110.37187 120.25743 29.34035 -2.62782 176.96628 74 110.37122 120.24927 28.96149 -2.55973 177.01847 75 110.36815 120.20673 28.57002 -2.49410 177.08268 76 110.37107 120.20224 28.18219 -2.45396 177.13005 77 110.35323 120.19719 27.79079 -2.37799 177.20025 78 110.37916 120.21665 27.38238 -2.38748 177.18125 79 110.40510 120.13966 26.99262 -2.38255 177.21076 80 110.38087 120.15044 26.65622 -2.30420 177.28698 81 110.41069 120.11192 26.24806 -2.25408 177.31926 82 110.40592 120.01074 25.90976 -2.27266 177.34096 83 110.41687 120.03487 25.49315 -2.12478 177.38428 84 110.40712 120.02209 25.11495 -2.17915 177.47371 85 110.41939 119.99640 24.70365 -2.02213 177.46069 86 110.40908 119.99578 24.33167 -2.12102 177.59522 87 110.43529 119.93731 23.99413 -1.96963 177.48115 88 110.43682 119.93141 23.61235 -2.08623 177.70878 89 110.43520 119.91444 23.16902 -1.93031 177.60264 90 110.41897 119.89437 22.98250 -2.03778 177.74394 91 110.42512 119.85513 22.49311 -1.87029 177.66594 92 110.42748 119.82439 22.19451 -1.86026 177.77957 93 110.44404 119.80499 21.78396 -1.77508 177.83530 94 110.40374 119.79748 21.42775 -1.81036 177.79285 95 110.43136 119.78284 21.01360 -1.78741 177.86097 96 110.43116 119.73642 20.62473 -1.70242 177.90775 97 110.44419 119.73968 20.30542 -1.70076 177.98049 98 110.41511 119.67675 19.89311 -1.65942 177.94059 99 110.43588 119.69697 19.54809 -1.58085 178.07796 100 110.40234 119.62774 19.15296 -1.60975 178.03308 101 110.41276 119.65959 18.78181 -1.50085 178.15049 D5 D6 D7 D8 D9 1 159.67668 67.31716 68.46386 -54.98829 66.36307 2 159.72973 67.06410 68.11621 -55.07903 66.34109 3 159.80409 66.94442 67.94918 -55.12819 66.31564 4 159.86276 66.82182 67.77902 -55.17795 66.29915 5 159.93962 66.70162 67.61662 -55.22809 66.26885 6 160.02103 66.58519 67.45622 -55.27981 66.24662 7 160.11402 66.47061 67.29999 -55.32872 66.21662 8 160.22508 66.35977 67.15186 -55.37799 66.18241 9 160.34106 66.25066 67.00463 -55.42386 66.14775 10 160.47554 66.14572 66.86635 -55.46994 66.11103 11 160.61531 66.04246 66.72873 -55.51142 66.07410 12 160.76793 65.94246 66.59746 -55.55245 66.03710 13 160.94001 65.84720 66.47456 -55.58934 65.99905 14 161.12449 65.75641 66.35645 -55.62434 65.96598 15 161.32221 65.66893 66.24460 -55.65541 65.93235 16 161.52777 65.58470 66.13677 -55.68629 65.90294 17 161.75604 65.50763 66.03934 -55.71123 65.87673 18 161.99195 65.43398 65.94580 -55.73612 65.85573 19 162.25282 65.36929 65.86438 -55.75487 65.84039 20 162.52190 65.30852 65.78747 -55.77363 65.83092 21 162.81828 65.25880 65.72475 -55.78613 65.82944 22 163.12319 65.21349 65.66718 -55.79877 65.83444 23 163.45739 65.18144 65.62602 -55.80505 65.84954 24 163.79977 65.15410 65.59050 -55.81168 65.87157 25 164.17217 65.14197 65.57335 -55.81181 65.90540 26 164.55016 65.13397 65.56119 -55.81307 65.94691 27 164.94707 65.13684 65.56222 -55.81010 65.99697 28 165.37176 65.15668 65.58440 -55.80205 66.06048 29 165.80205 65.18209 65.61208 -55.79374 66.13729 30 166.23669 65.21174 65.64668 -55.78253 66.21370 31 166.68687 65.25349 65.69809 -55.76652 66.30454 32 167.13091 65.29531 65.74869 -55.74997 66.39821 33 167.57567 65.34124 65.80489 -55.73157 66.50201 34 168.02240 65.39439 65.87143 -55.70963 66.61551 35 168.45141 65.43968 65.92966 -55.68682 66.73603 36 168.87185 65.48420 65.98710 -55.66679 66.85192 37 169.28670 65.52866 66.04735 -55.64213 66.97320 38 169.69420 65.57283 66.10932 -55.61310 67.09926 39 170.08863 65.61237 66.16776 -55.58112 67.22959 40 170.46919 65.64738 66.22548 -55.54170 67.36548 41 170.83265 65.67305 66.27289 -55.50101 67.50319 42 171.18479 65.69170 66.31338 -55.45863 67.64641 43 171.51408 65.70253 66.34333 -55.42220 67.78882 44 171.83321 65.71257 66.37516 -55.38205 67.92815 45 172.13714 65.71337 66.39815 -55.33550 68.07318 46 172.42803 65.70921 66.41709 -55.28887 68.21740 47 172.70603 65.69806 66.43037 -55.23896 68.36507 48 172.96367 65.67854 66.43706 -55.18718 68.51362 49 173.21510 65.65127 66.43862 -55.12983 68.66655 50 173.45279 65.62173 66.43709 -55.07124 68.81848 51 173.68208 65.58997 66.43271 -55.00890 68.97474 52 173.90307 65.55890 66.42705 -54.94494 69.13199 53 174.10883 65.52469 66.41823 -54.87794 69.28903 54 174.30768 65.48511 66.40743 -54.80899 69.44519 55 174.49008 65.43697 66.39440 -54.73900 69.60155 56 174.67435 65.39399 66.38465 -54.66411 69.76505 57 174.84101 65.34438 66.36845 -54.58663 69.92856 58 174.99830 65.29313 66.35093 -54.50528 70.09465 59 175.14678 65.24653 66.33086 -54.42123 70.26271 60 175.27897 65.20657 66.30860 -54.33471 70.43702 61 175.41099 65.12292 66.28856 -54.24722 70.59131 62 175.53829 65.08357 66.27022 -54.15369 70.77387 63 175.66739 65.04638 66.26229 -54.06514 70.92467 64 175.78051 64.99565 66.24961 -53.97456 71.08994 65 175.87881 64.94088 66.23187 -53.88093 71.26016 66 175.97214 64.88739 66.21621 -53.78435 71.43071 67 176.06195 64.83378 66.20136 -53.68423 71.60221 68 176.14106 64.77649 66.18297 -53.58171 71.77276 69 176.22142 64.72559 66.17066 -53.47992 71.94182 70 176.29951 64.67911 66.16354 -53.37919 72.11183 71 176.36918 64.63188 66.15604 -53.27783 72.27666 72 176.43521 64.58527 66.14919 -53.17481 72.44696 73 176.49896 64.54559 66.14801 -53.07532 72.60596 74 176.55752 64.51284 66.15160 -52.97913 72.76522 75 176.61639 64.48629 66.16329 -52.89077 72.91155 76 176.65608 64.45044 66.16775 -52.79696 73.06870 77 176.70026 64.44255 66.19468 -52.72189 73.20256 78 176.72659 64.40771 66.18611 -52.63020 73.32054 79 176.79897 64.35446 66.17041 -52.52745 73.46988 80 176.83536 64.33544 66.19091 -52.44474 73.62880 81 176.89029 64.32215 66.20812 -52.37543 73.73355 82 176.92618 64.29776 66.21493 -52.29590 73.88546 83 177.01866 64.31249 66.24750 -52.25215 73.93261 84 177.03040 64.30155 66.28130 -52.19778 74.10363 85 177.09306 64.33107 66.31574 -52.14904 74.12294 86 177.12262 64.34158 66.36051 -52.12999 74.24972 87 177.13807 64.34018 66.38649 -52.09940 74.28105 88 177.21034 64.38837 66.44873 -52.06091 74.38234 89 177.26256 64.44521 66.52572 -52.08014 74.37364 90 177.26284 64.44632 66.54068 -52.05392 74.46553 91 177.34454 64.53231 66.63516 -52.10140 74.43275 92 177.40070 64.59701 66.70885 -52.10777 74.41409 93 177.41355 64.70039 66.82038 -52.16721 74.38859 94 177.46291 64.78401 66.90701 -52.21698 74.42335 95 177.48055 64.87764 67.01155 -52.29718 74.28802 96 177.55536 65.01428 67.14036 -52.37970 74.27545 97 177.52482 65.10938 67.22982 -52.47883 74.20004 98 177.68183 65.28549 67.40736 -52.59045 73.99955 99 177.70861 65.43030 67.53975 -52.71071 73.95537 100 177.73451 65.59912 67.70864 -52.83486 73.75242 101 177.79137 65.77420 67.86257 -52.99322 73.65952 D10 D11 D12 D13 1 68.46351 -91.21272-177.74663 35.81323 2 68.11637 -91.54243-179.10388 36.95202 3 67.95074 -91.74784-179.83059 37.47344 4 67.77938 -91.94276-180.54417 38.02539 5 67.61655 -92.14944-181.24480 38.52389 6 67.45626 -92.35835-181.95033 39.02662 7 67.29930 -92.57853-182.64798 39.49705 8 67.15207 -92.81036-183.33355 39.92417 9 67.00373 -93.04878-184.01599 40.34232 10 66.86651 -93.29849-184.68303 40.71567 11 66.72732 -93.55564-185.34611 41.07949 12 66.59590 -93.82096-185.99703 41.41222 13 66.47293 -94.10117-186.62871 41.69733 14 66.35444 -94.38979-187.25108 41.96180 15 66.24186 -94.68881-187.85988 42.19529 16 66.13408 -94.99169-188.46197 42.41328 17 66.03625 -95.31072-189.04247 42.58129 18 65.94277 -95.63324-189.61909 42.73912 19 65.86094 -95.97207-190.17471 42.84637 20 65.78410 -96.31430-190.72747 42.94360 21 65.72096 -96.67286-191.26061 42.98938 22 65.66347 -97.03444-191.79203 43.02546 23 65.62189 -97.41188-192.30567 43.00921 24 65.58648 -97.79147-192.81867 42.98390 25 65.56889 -98.18556-193.31567 42.90580 26 65.55688 -98.57953-193.81457 42.82364 27 65.55786 -98.98096-194.30330 42.70599 28 65.58005 -99.39079-194.77667 42.53386 29 65.60803 -99.79933-195.25442 42.35938 30 65.64270-100.20751-195.72110 42.16304 31 65.69441-100.61366-196.17161 41.92172 32 65.74473-101.01657-196.62388 41.68882 33 65.80102-101.41470-197.07045 41.44170 34 65.86783-101.80500-197.50177 41.16434 35 65.92492-102.18472-197.94139 40.91364 36 65.98286-102.55726-198.37217 40.66130 37 66.04291-102.92199-198.78952 40.38722 38 66.10505-103.27784-199.18898 40.09299 39 66.16402-103.62464-199.58050 39.79674 40 66.22443-103.95806-199.93992 39.47134 41 66.27170-104.28637-200.31500 39.17800 42 66.31290-104.60621-200.68523 38.89855 43 66.34221-104.91255-201.06933 38.65425 44 66.37306-105.20855-201.42860 38.37424 45 66.39668-105.49714-201.78312 38.10067 46 66.41551-105.77693-202.13308 37.82712 47 66.42925-106.04956-202.47897 37.55536 48 66.43568-106.30806-202.82026 37.28656 49 66.43859-106.56557-203.15858 37.01869 50 66.43703-106.81116-203.49725 36.74898 51 66.43292-107.05080-203.83430 36.47568 52 66.42725-107.28292-204.17060 36.19787 53 66.41829-107.50244-204.50597 35.91510 54 66.40736-107.71777-204.84378 35.63357 55 66.39425-107.91863-205.18869 35.35338 56 66.38391-108.11725-205.52887 35.06162 57 66.36842-108.30425-205.87404 34.76235 58 66.35160-108.48328-206.21649 34.45889 59 66.33211-108.65444-206.56356 34.15690 60 66.31129-108.80905-206.91137 33.86233 61 66.29093-108.96871-207.26625 33.53854 62 66.27337-109.11554-207.62248 33.21711 63 66.26096-109.25468-207.98244 32.87908 64 66.24831-109.38714-208.34679 32.53611 65 66.23373-109.50714-208.71691 32.19767 66 66.21834-109.62020-209.09140 31.85902 67 66.20501-109.72866-209.46658 31.50390 68 66.18886-109.82856-209.84654 31.15857 69 66.17862-109.92283-210.22654 30.78939 70 66.16969-110.00833-210.61411 30.43234 71 66.16233-110.08472-211.00110 30.05696 72 66.15602-110.15788-211.39895 29.68507 73 66.15345-110.21808-211.78375 29.30100 74 66.15714-110.27161-212.19012 28.92565 75 66.16579-110.31335-212.58427 28.53197 76 66.17882-110.35681-213.00961 28.13490 77 66.21059-110.36981-213.40219 27.74598 78 66.20914-110.41021-213.84562 27.33065 79 66.18006-110.48122-214.22150 26.96148 80 66.21169-110.52540-214.59764 26.61555 81 66.23194-110.54551-215.01790 26.20289 82 66.24932-110.60497-215.44053 25.81741 83 66.26849-110.63311-215.82796 25.45868 84 66.29314-110.64519-216.16866 25.09448 85 66.32728-110.61214-216.57678 24.70795 86 66.37693-110.63116-216.96398 24.33319 87 66.43434-110.65315-217.40504 23.87682 88 66.45315-110.61816-217.67006 23.64471 89 66.50718-110.66344-218.13441 23.22764 90 66.57237-110.58249-218.43266 22.88604 91 66.64578-110.60557-218.83572 22.54841 92 66.70386-110.53514-219.19416 22.17377 93 66.79286-110.51109-219.61181 21.77466 94 66.88461-110.52550-220.01117 21.42833 95 67.01398-110.40418-220.41593 21.00051 96 67.14771-110.32037-220.83116 20.62228 97 67.25118-110.24752-221.12723 20.31604 98 67.37458-110.14804-221.53257 19.95725 99 67.53988-110.07873-221.91034 19.56027 100 67.66986-109.96604-222.30165 19.21671 101 67.85914-109.84204-222.72430 18.79531 ---------------------------------------------------------------------- Total number of gradient calculations: 200 Total number of points: 100 Average number of gradient calculations: 2.00000 ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 H 1 1.085358( 1) 3 3 H 1 1.084267( 2) 2 107.719( 16) 4 4 C 1 1.507819( 3) 3 110.416( 17) 2 119.660( 30) 0 5 5 C 4 1.315463( 4) 1 124.910( 18) 3 18.782( 31) 0 6 6 H 5 1.074043( 5) 4 121.818( 19) 1 -1.501( 32) 0 7 7 H 5 1.073506( 6) 4 121.855( 20) 1 178.150( 33) 0 8 8 H 4 1.076824( 7) 1 115.385( 21) 5 177.791( 34) 0 9 9 H 5 4.264845( 8) 4 86.015( 22) 1 65.774( 35) 0 10 10 C 5 3.686802( 9) 4 73.078( 23) 1 67.863( 36) 0 11 11 C 10 1.315562( 10) 5 73.086( 24) 4 -52.993( 37) 0 12 12 H 10 1.074019( 11) 5 82.338( 25) 4 73.660( 38) 0 13 13 C 11 1.507875( 12) 10 124.912( 26) 5 67.859( 39) 0 14 14 H 11 1.076847( 13) 10 119.663( 27) 5 -109.842( 40) 0 15 15 H 13 1.085543( 14) 11 109.586( 28) 10 -222.724( 41) 0 16 16 H 13 1.084289( 15) 11 110.413( 29) 10 18.795( 42) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.085358 3 1 0 1.032827 0.000000 -0.330004 4 6 0 -0.713853 1.227960 -0.506008 5 6 0 -0.304048 1.978783 -1.505392 6 1 0 0.609871 1.772883 -2.030678 7 1 0 -0.867150 2.827553 -1.844393 8 1 0 -1.642433 1.458573 -0.011936 9 1 0 -1.029989 -1.425089 -3.970258 10 6 0 -1.283929 -1.273786 -2.938269 11 6 0 -0.430423 -1.524103 -1.968954 12 1 0 -2.271597 -0.900879 -2.740858 13 6 0 -0.699691 -1.299043 -0.502486 14 1 0 0.555789 -1.884943 -2.207237 15 1 0 -0.326255 -2.142571 0.069712 16 1 0 -1.766019 -1.223619 -0.320999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085358 0.000000 3 H 1.084267 1.752136 0.000000 4 C 1.507819 2.133054 2.142371 0.000000 5 C 2.504842 3.274144 2.661645 1.315463 0.000000 6 H 2.763821 3.636583 2.492849 2.091364 1.074043 7 H 3.485511 4.162985 3.728048 2.091284 1.073506 8 H 2.196625 2.455417 3.063595 1.076824 2.071787 9 H 4.342201 5.352664 4.420129 4.374887 4.264845 10 C 3.450279 4.411414 3.713884 3.535479 3.686802 11 C 2.526842 3.440491 2.673976 3.129599 3.535685 12 H 3.672062 4.540007 4.188438 3.457322 3.700010 13 C 1.558708 2.167563 2.172298 2.527045 3.450580 14 H 2.955302 3.834462 2.702699 3.767803 4.019986 15 H 2.168390 2.393448 2.568558 3.441245 4.412143 16 H 2.172351 2.567860 3.054646 2.674232 3.714233 6 7 8 9 10 6 H 0.000000 7 H 1.824450 0.000000 8 H 3.040885 2.415175 0.000000 9 H 4.083888 4.757182 4.935475 0.000000 10 C 3.700323 4.265120 4.019668 1.073490 0.000000 11 C 3.457765 4.375289 3.767657 2.091531 1.315562 12 H 3.994523 4.083788 3.661950 1.824229 1.074019 13 C 3.672472 4.342528 2.955308 3.485747 2.504997 14 H 3.662484 4.935993 4.564058 2.415450 2.071831 15 H 4.540787 5.353363 3.835000 4.163097 3.274122 16 H 4.188899 4.420485 2.702766 3.728193 2.661771 11 12 13 14 15 11 C 0.000000 12 H 2.091450 0.000000 13 C 1.507875 2.764007 0.000000 14 H 1.076847 3.040928 2.196744 0.000000 15 H 2.132958 3.636682 1.085543 2.455376 0.000000 16 H 2.142396 2.493088 1.084289 3.063664 1.752155 16 16 H 0.000000 Interatomic angles: H2-C1-H3=107.7195 H2-C1-C4=109.6084 H3-C1-C4=110.4161 C1-C4-C5=124.9105 C4-C5-H6=121.8181 C4-C5-H7=121.8555 H6-C5-H7=116.3256 C1-C4-H8=115.3846 C5-C4-H8=119.6686 C4-C5-H9= 86.0153 H6-C5-H9= 73.0926 H7-C5-H9=111.0537 C4-C5-C10= 73.0777 H6-C5-C10= 82.3543 H7-C5-C10=115.8097 H9-C5-C10= 13.0989 C5-C10-C11= 73.0864 C5-C10-H12= 82.3375 C11-C10-H12=121.8199 C10-C11-C13=124.9121 C10-C11-H14=119.6625 C13-C11-H14=115.389 C11-C13-H15=109.586 C11-C13-H16=110.4128 H15-C13-H16=107.7062 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737942 1.126095 0.250154 2 1 0 1.196010 2.074691 -0.011270 3 1 0 0.748840 1.041129 1.331031 4 6 0 1.519416 -0.002258 -0.374053 5 6 0 1.829086 -1.128516 0.231001 6 1 0 1.556030 -1.316115 1.252674 7 1 0 2.363649 -1.912766 -0.270605 8 1 0 1.799281 0.144196 -1.403508 9 1 0 -2.362667 -1.913727 0.270426 10 6 0 -1.828654 -1.129011 -0.231003 11 6 0 -1.519454 -0.002509 0.374052 12 1 0 -1.555255 -1.316687 -1.252545 13 6 0 -0.738300 1.126156 -0.250128 14 1 0 -1.799517 0.143798 1.403498 15 1 0 -1.197332 2.074527 0.011187 16 1 0 -0.749258 1.041214 -1.331029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0649955 2.6263175 1.9571203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16780 -11.16780 -11.16734 -11.16708 -11.15370 Alpha occ. eigenvalues -- -11.15361 -1.09823 -1.04544 -0.97469 -0.86621 Alpha occ. eigenvalues -- -0.75461 -0.75318 -0.65327 -0.63482 -0.60248 Alpha occ. eigenvalues -- -0.58206 -0.56032 -0.51205 -0.50884 -0.46788 Alpha occ. eigenvalues -- -0.46735 -0.35876 -0.35611 Alpha virt. eigenvalues -- 0.18764 0.19609 0.29056 0.29495 0.30348 Alpha virt. eigenvalues -- 0.33036 0.33424 0.34763 0.36804 0.38129 Alpha virt. eigenvalues -- 0.38298 0.38723 0.43497 0.51061 0.52473 Alpha virt. eigenvalues -- 0.59509 0.61247 0.86598 0.86686 0.93228 Alpha virt. eigenvalues -- 0.93364 0.96100 1.02140 1.04132 1.06002 Alpha virt. eigenvalues -- 1.07665 1.09087 1.12013 1.12177 1.16505 Alpha virt. eigenvalues -- 1.19136 1.21297 1.29132 1.30713 1.34748 Alpha virt. eigenvalues -- 1.34983 1.36609 1.39940 1.40115 1.44472 Alpha virt. eigenvalues -- 1.45746 1.50345 1.62700 1.63129 1.66432 Alpha virt. eigenvalues -- 1.72563 1.78534 1.97749 2.13213 2.34881 Alpha virt. eigenvalues -- 2.49657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457990 0.387359 0.391479 0.274935 -0.081962 -0.002141 2 H 0.387359 0.504773 -0.023551 -0.046344 0.001985 0.000047 3 H 0.391479 -0.023551 0.496801 -0.047951 0.001248 0.002141 4 C 0.274935 -0.046344 -0.047951 5.279826 0.543069 -0.053896 5 C -0.081962 0.001985 0.001248 0.543069 5.185837 0.399482 6 H -0.002141 0.000047 0.002141 -0.053896 0.399482 0.467474 7 H 0.002574 -0.000057 0.000037 -0.051338 0.396005 -0.021752 8 H -0.040708 -0.001324 0.002202 0.399969 -0.041719 0.002331 9 H -0.000068 0.000001 -0.000002 0.000016 0.000056 0.000001 10 C 0.000446 -0.000039 0.000284 0.000755 0.000802 0.000208 11 C -0.093788 0.003881 -0.002311 -0.002631 0.000759 0.000448 12 H -0.000042 0.000001 0.000016 0.000450 0.000209 0.000006 13 C 0.242061 -0.043054 -0.041640 -0.093696 0.000444 -0.000042 14 H 0.000357 -0.000042 0.001438 0.000086 -0.000016 0.000035 15 H -0.042970 -0.001749 -0.000371 0.003872 -0.000039 0.000001 16 H -0.041614 -0.000371 0.002847 -0.002304 0.000283 0.000016 7 8 9 10 11 12 1 C 0.002574 -0.040708 -0.000068 0.000446 -0.093788 -0.000042 2 H -0.000057 -0.001324 0.000001 -0.000039 0.003881 0.000001 3 H 0.000037 0.002202 -0.000002 0.000284 -0.002311 0.000016 4 C -0.051338 0.399969 0.000016 0.000755 -0.002631 0.000450 5 C 0.396005 -0.041719 0.000056 0.000802 0.000759 0.000209 6 H -0.021752 0.002331 0.000001 0.000208 0.000448 0.000006 7 H 0.469685 -0.002192 0.000000 0.000056 0.000016 0.000001 8 H -0.002192 0.462858 0.000000 -0.000016 0.000086 0.000035 9 H 0.000000 0.000000 0.469615 0.395995 -0.051287 -0.021764 10 C 0.000056 -0.000016 0.395995 5.185806 0.543097 0.399487 11 C 0.000016 0.000086 -0.051287 0.543097 5.279944 -0.053925 12 H 0.000001 0.000035 -0.021764 0.399487 -0.053925 0.467530 13 C -0.000068 0.000357 0.002571 -0.081941 0.274936 -0.002146 14 H 0.000000 0.000004 -0.002187 -0.041707 0.399946 0.002332 15 H 0.000001 -0.000042 -0.000057 0.001987 -0.046334 0.000047 16 H -0.000002 0.001438 0.000038 0.001246 -0.047966 0.002142 13 14 15 16 1 C 0.242061 0.000357 -0.042970 -0.041614 2 H -0.043054 -0.000042 -0.001749 -0.000371 3 H -0.041640 0.001438 -0.000371 0.002847 4 C -0.093696 0.000086 0.003872 -0.002304 5 C 0.000444 -0.000016 -0.000039 0.000283 6 H -0.000042 0.000035 0.000001 0.000016 7 H -0.000068 0.000000 0.000001 -0.000002 8 H 0.000357 0.000004 -0.000042 0.001438 9 H 0.002571 -0.002187 -0.000057 0.000038 10 C -0.081941 -0.041707 0.001987 0.001246 11 C 0.274936 0.399946 -0.046334 -0.047966 12 H -0.002146 0.002332 0.000047 0.002142 13 C 5.457991 -0.040721 0.387383 0.391454 14 H -0.040721 0.462901 -0.001326 0.002203 15 H 0.387383 -0.001326 0.504721 -0.023588 16 H 0.391454 0.002203 -0.023588 0.496851 Mulliken atomic charges: 1 1 C -0.453908 2 H 0.218485 3 H 0.217332 4 C -0.204819 5 C -0.406443 6 H 0.205640 7 H 0.207033 8 H 0.216721 9 H 0.207072 10 C -0.406466 11 C -0.204869 12 H 0.205622 13 C -0.453889 14 H 0.216698 15 H 0.218464 16 H 0.217326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018090 2 H 0.000000 3 H 0.000000 4 C 0.011902 5 C 0.006230 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.006228 11 C 0.011829 12 H 0.000000 13 C -0.018099 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 682.1650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.3034 Z= 0.0000 Tot= 0.3034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1924 YY= -37.3517 ZZ= -36.8186 XY= -0.0034 XZ= -1.6509 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4049 YY= 1.4359 ZZ= 1.9690 XY= -0.0034 XZ= -1.6509 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1263 YYY= -0.7640 ZZZ= 0.0002 XYY= 0.0485 XXY= -4.5905 XXZ= -0.0201 XZZ= -0.0023 YZZ= -0.7161 YYZ= 0.0041 XYZ= -0.6123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -600.8672 YYYY= -284.2499 ZZZZ= -91.6709 XXXY= 0.1322 XXXZ= -15.7802 YYYX= -0.0766 YYYZ= -0.0133 ZZZX= -2.5991 ZZZY= 0.0002 XXYY= -126.1183 XXZZ= -104.2959 YYZZ= -64.9059 XXYZ= 0.0251 YYXZ= -2.1597 ZZXY= 0.0113 N-N= 2.214997757170D+02 E-N=-9.813175238456D+02 KE= 2.312841001942D+02 This type of calculation cannot be archived. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 2 hours 8 minutes 13.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 18:04:36 2009.