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/14412/Gau-19578.inp -scrdir=/home/scan-user-1/run/14412/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 19579. 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 22-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2377088.cx1/rwf %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 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; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- TS B3LYP opt2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.37004 B2 1.39442 B3 1.37 B4 2.21011 B5 1.37588 B6 1.07447 B7 1.07447 B8 1.0708 B9 1.07429 B10 1.07428 B11 1.07079 B12 1.07376 B13 1.0708 B14 1.07376 B15 1.07081 A1 121.47019 A2 121.47383 A3 101.58056 A4 109.12731 A5 118.91607 A6 118.27398 A7 120.82476 A8 119.95475 A9 119.96432 A10 120.82862 A11 90.98233 A12 91.81101 A13 119.74538 A14 119.97328 D1 -0.01715 D2 58.79801 D3 -50.59041 D4 107.75149 D5 166.65603 D6 33.40024 D7 -171.85759 D8 171.89534 D9 -33.30899 D10 -172.6901 D11 72.09021 D12 -102.65514 D13 103.84164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.209 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2101 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3759 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0738 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.6221 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.8248 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 119.9548 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 85.9194 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 103.4148 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 114.6479 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4702 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.9161 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2703 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.4738 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.274 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.9195 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 101.5806 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.9643 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 120.8286 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 103.4547 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 85.8741 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 114.6543 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.1273 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 90.9823 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 91.811 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 119.7599 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 119.9693 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 115.1679 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.157 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.0045 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.7858 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.7454 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.9733 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 115.1661 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.7848 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 107.7515 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 33.4002 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -160.0635 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -171.8576 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -5.3213 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 50.5069 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 172.6072 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -72.1749 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,5) -70.1434 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,15) 51.9569 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,16) 167.1749 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) 175.4749 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,15) -62.4247 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,16) 52.7932 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0171 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 166.656 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -166.6374 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0358 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 58.798 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 171.8953 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -33.309 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -107.7915 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,11) 5.3058 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,12) 160.1015 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -50.5904 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,13) -172.6901 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) 72.0902 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -175.5677 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,13) 62.3326 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,14) -52.8871 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 70.0533 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,13) -52.0464 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -167.266 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 0.0475 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,15) -102.6551 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 103.8416 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,1) 102.7097 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,15) 0.0071 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,16) -153.4961 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) -103.7564 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) 153.541 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,16) 0.0378 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.370045 3 6 0 1.189321 0.000000 2.098011 4 6 0 2.409396 -0.000350 1.474850 5 6 0 2.294605 1.851286 0.273667 6 6 0 1.121341 1.850445 -0.445011 7 1 0 -0.914669 0.218980 1.889582 8 1 0 1.142751 0.218398 3.149022 9 1 0 0.767675 -0.506193 -0.548695 10 1 0 -0.921407 0.131832 -0.536412 11 1 0 3.306364 0.130868 2.051314 12 1 0 2.548481 -0.505554 0.541027 13 1 0 3.219868 1.612828 -0.216212 14 1 0 2.386451 2.463953 1.147059 15 1 0 1.137881 1.611190 -1.491645 16 1 0 0.301086 2.462901 -0.130821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370045 0.000000 3 C 2.411667 1.394425 0.000000 4 C 2.824955 2.411675 1.370005 0.000000 5 C 2.960974 3.145555 2.824383 2.210107 0.000000 6 C 2.208979 2.824178 3.145748 2.961485 1.375880 7 H 2.110709 1.074472 2.125599 3.357010 3.946523 8 H 3.357069 2.125638 1.074472 2.110709 3.501536 9 H 1.070804 2.127703 2.727466 2.654404 2.926688 10 H 1.074295 2.121544 3.378275 3.893186 3.735704 11 H 3.893207 3.378357 2.121598 1.074281 2.672737 12 H 2.653875 2.727199 2.127698 1.070795 2.385504 13 H 3.607702 3.935095 3.475624 2.473640 1.073758 14 H 3.616899 3.437432 2.899740 2.486114 1.070799 15 H 2.472996 3.475626 3.934998 3.607479 2.124143 16 H 2.484682 2.899850 3.438391 3.618114 2.124100 6 7 8 9 10 6 C 0.000000 7 H 3.501049 0.000000 8 H 3.947291 2.412295 0.000000 9 H 2.385282 3.049812 3.786664 0.000000 10 H 2.671106 2.427569 4.225005 1.805609 0.000000 11 H 3.736698 4.225049 2.427724 3.689287 4.956852 12 H 2.925702 3.786418 3.049889 2.087766 3.688803 13 H 2.124294 4.844747 4.193286 3.257921 4.409767 14 H 2.124049 4.060620 3.255328 3.783885 4.383468 15 H 1.073759 4.193317 4.845171 2.347236 2.709546 16 H 1.070811 3.255037 4.062457 3.034442 2.663246 11 12 13 14 15 11 H 0.000000 12 H 1.805654 0.000000 13 H 2.710233 2.347704 0.000000 14 H 2.665935 3.035046 1.810388 0.000000 15 H 4.409789 3.256095 2.441599 3.041199 0.000000 16 H 4.385406 3.783370 3.041250 2.445756 1.810381 16 16 H 0.000000 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 0.426051 1.412834 0.493817 2 6 0 1.293007 0.698633 -0.290611 3 6 0 1.294711 -0.695790 -0.290573 4 6 0 0.429798 -1.412118 0.494101 5 6 0 -1.529032 -0.689542 -0.230770 6 6 0 -1.530491 0.686337 -0.229874 7 1 0 1.827724 1.208171 -1.070957 8 1 0 1.831141 -1.204121 -1.070530 9 1 0 0.122416 1.044180 1.452213 10 1 0 0.353675 2.478660 0.380294 11 1 0 0.360362 -2.478188 0.381162 12 1 0 0.124361 -1.043586 1.451959 13 1 0 -2.035995 -1.223565 0.550744 14 1 0 -1.423090 -1.223733 -1.152739 15 1 0 -2.038562 1.218032 0.552510 16 1 0 -1.426295 1.222021 -1.151190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455761 3.6238321 2.3544403 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5522043638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20582956. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.541809397 A.U. after 14 cycles Convg = 0.1614D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. 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= 19459733. 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. 13 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 67.13 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18074 -10.18072 -10.17627 -10.17563 -10.16901 Alpha occ. eigenvalues -- -10.16846 -0.80730 -0.74324 -0.71519 -0.61983 Alpha occ. eigenvalues -- -0.57897 -0.51665 -0.49067 -0.46346 -0.42390 Alpha occ. eigenvalues -- -0.40332 -0.40159 -0.36372 -0.35179 -0.33964 Alpha occ. eigenvalues -- -0.33772 -0.22351 -0.21707 Alpha virt. eigenvalues -- -0.00173 0.02414 0.09851 0.11367 0.13414 Alpha virt. eigenvalues -- 0.14706 0.14958 0.15640 0.17865 0.20862 Alpha virt. eigenvalues -- 0.21011 0.24405 0.25673 0.29873 0.32888 Alpha virt. eigenvalues -- 0.36934 0.43760 0.46843 0.50454 0.51891 Alpha virt. eigenvalues -- 0.55744 0.57415 0.58056 0.61530 0.63533 Alpha virt. eigenvalues -- 0.64404 0.66059 0.68457 0.68685 0.74342 Alpha virt. eigenvalues -- 0.75702 0.82612 0.86004 0.87130 0.87373 Alpha virt. eigenvalues -- 0.87827 0.89469 0.90265 0.94888 0.96973 Alpha virt. eigenvalues -- 0.97343 1.00163 1.01671 1.07244 1.08597 Alpha virt. eigenvalues -- 1.13579 1.17069 1.25140 1.29559 1.40135 Alpha virt. eigenvalues -- 1.41237 1.49525 1.54276 1.62271 1.62521 Alpha virt. eigenvalues -- 1.74232 1.77827 1.82419 1.94752 1.95031 Alpha virt. eigenvalues -- 1.97538 1.99791 2.01560 2.05906 2.07010 Alpha virt. eigenvalues -- 2.10681 2.15530 2.21653 2.22349 2.26466 Alpha virt. eigenvalues -- 2.29186 2.29596 2.45493 2.55656 2.59644 Alpha virt. eigenvalues -- 2.62023 2.63213 2.69921 2.71704 2.88788 Alpha virt. eigenvalues -- 3.08401 4.14079 4.25033 4.28585 4.30650 Alpha virt. eigenvalues -- 4.44026 4.54826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097513 0.562412 -0.043284 -0.033849 -0.017245 0.105446 2 C 0.562412 4.780255 0.562807 -0.043279 -0.026850 -0.017316 3 C -0.043284 0.562807 4.780017 0.562466 -0.017222 -0.026798 4 C -0.033849 -0.043279 0.562466 5.097403 0.105356 -0.017219 5 C -0.017245 -0.026850 -0.017222 0.105356 5.025650 0.567615 6 C 0.105446 -0.017316 -0.026798 -0.017219 0.567615 5.025684 7 H -0.062753 0.372348 -0.046952 0.007348 -0.000098 0.000707 8 H 0.007348 -0.046956 0.372345 -0.062749 0.000705 -0.000096 9 H 0.371863 -0.028859 -0.015163 0.006606 -0.007540 -0.015859 10 H 0.364076 -0.027381 0.006043 0.000483 0.001222 -0.006019 11 H 0.000482 0.006042 -0.027369 0.364083 -0.005990 0.001217 12 H 0.006617 -0.015172 -0.028873 0.371856 -0.015819 -0.007540 13 H 0.001054 0.000738 0.000326 -0.010160 0.378517 -0.038695 14 H 0.000812 0.000495 -0.003012 -0.009124 0.384773 -0.034901 15 H -0.010180 0.000333 0.000738 0.001050 -0.038700 0.378507 16 H -0.009170 -0.003031 0.000493 0.000816 -0.034888 0.384791 7 8 9 10 11 12 1 C -0.062753 0.007348 0.371863 0.364076 0.000482 0.006617 2 C 0.372348 -0.046956 -0.028859 -0.027381 0.006042 -0.015172 3 C -0.046952 0.372345 -0.015163 0.006043 -0.027369 -0.028873 4 C 0.007348 -0.062749 0.006606 0.000483 0.364083 0.371856 5 C -0.000098 0.000705 -0.007540 0.001222 -0.005990 -0.015819 6 C 0.000707 -0.000096 -0.015859 -0.006019 0.001217 -0.007540 7 H 0.620877 -0.008762 0.005891 -0.007863 -0.000177 -0.000023 8 H -0.008762 0.620859 -0.000023 -0.000177 -0.007857 0.005891 9 H 0.005891 -0.000023 0.565433 -0.043859 -0.000089 0.005672 10 H -0.007863 -0.000177 -0.043859 0.573260 -0.000010 -0.000090 11 H -0.000177 -0.007857 -0.000089 -0.000010 0.573227 -0.043865 12 H -0.000023 0.005891 0.005672 -0.000090 -0.043865 0.565448 13 H 0.000008 -0.000063 0.000592 -0.000035 0.000419 -0.003353 14 H -0.000010 0.000569 -0.000005 -0.000032 -0.001049 0.001272 15 H -0.000063 0.000008 -0.003361 0.000419 -0.000035 0.000594 16 H 0.000570 -0.000010 0.001275 -0.001058 -0.000032 -0.000005 13 14 15 16 1 C 0.001054 0.000812 -0.010180 -0.009170 2 C 0.000738 0.000495 0.000333 -0.003031 3 C 0.000326 -0.003012 0.000738 0.000493 4 C -0.010160 -0.009124 0.001050 0.000816 5 C 0.378517 0.384773 -0.038700 -0.034888 6 C -0.038695 -0.034901 0.378507 0.384791 7 H 0.000008 -0.000010 -0.000063 0.000570 8 H -0.000063 0.000569 0.000008 -0.000010 9 H 0.000592 -0.000005 -0.003361 0.001275 10 H -0.000035 -0.000032 0.000419 -0.001058 11 H 0.000419 -0.001049 -0.000035 -0.000032 12 H -0.003353 0.001272 0.000594 -0.000005 13 H 0.570738 -0.042910 -0.008892 0.005166 14 H -0.042910 0.553323 0.005170 -0.008615 15 H -0.008892 0.005170 0.570789 -0.042910 16 H 0.005166 -0.008615 -0.042910 0.553323 Mulliken atomic charges: 1 1 C -0.341141 2 C -0.076585 3 C -0.076561 4 C -0.341086 5 C -0.299485 6 C -0.299523 7 H 0.118954 8 H 0.118970 9 H 0.157428 10 H 0.141022 11 H 0.141004 12 H 0.157389 13 H 0.146550 14 H 0.153243 15 H 0.146534 16 H 0.153286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042691 2 C 0.042369 3 C 0.042408 4 C -0.042693 5 C 0.000308 6 C 0.000298 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.073118 2 C -0.066445 3 C -0.065895 4 C 0.072700 5 C -0.013018 6 C -0.013082 7 H 0.007101 8 H 0.007079 9 H -0.003393 10 H 0.002790 11 H 0.002830 12 H -0.003354 13 H 0.005248 14 H -0.005455 15 H 0.005187 16 H -0.005409 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072515 2 C -0.059344 3 C -0.058816 4 C 0.072176 5 C -0.013226 6 C -0.013304 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.1065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4276 Y= -0.0003 Z= 0.0098 Tot= 0.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6227 YY= -35.6342 ZZ= -36.6142 XY= -0.0074 XZ= -2.5148 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9990 YY= 1.9895 ZZ= 1.0095 XY= -0.0074 XZ= -2.5148 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3959 YYY= -0.0061 ZZZ= 0.1826 XYY= -1.0913 XXY= -0.0030 XXZ= -1.6271 XZZ= -1.0732 YZZ= 0.0008 YYZ= -1.2577 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.6515 YYYY= -305.5616 ZZZZ= -101.9638 XXXY= -0.0305 XXXZ= -15.7355 YYYX= -0.0359 YYYZ= -0.0274 ZZZX= -2.6949 ZZZY= 0.0016 XXYY= -117.7119 XXZZ= -79.6099 YYZZ= -70.3870 XXYZ= -0.0072 YYXZ= -4.0578 ZZXY= -0.0003 N-N= 2.275522043638D+02 E-N=-9.974864442533D+02 KE= 2.325061221867D+02 Exact polarizability: 73.979 -0.009 77.904 -5.967 -0.011 49.499 Approx polarizability: 127.275 -0.003 131.410 -10.278 -0.019 72.716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000943758 0.007832957 -0.007964012 2 6 0.001700465 -0.004368708 0.009202376 3 6 -0.008965364 -0.004438521 0.002671176 4 6 0.006646175 0.007872779 -0.004481507 5 6 0.006338457 -0.005630437 0.005567519 6 6 -0.007834151 -0.005640725 -0.003110041 7 1 -0.008774897 0.002149677 0.005074013 8 1 -0.000524512 0.002155960 0.010120086 9 1 0.006122142 -0.005673479 -0.005083239 10 1 -0.008090663 -0.000154647 -0.004994099 11 1 0.008131073 -0.000136915 0.004933317 12 1 0.001745773 -0.005678656 -0.007759179 13 1 0.008110426 -0.000636474 -0.004351384 14 1 0.001371279 0.006484445 0.007299675 15 1 0.000186417 -0.000633471 -0.009210463 16 1 -0.007106380 0.006496217 0.002085761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120086 RMS 0.005814460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018846549 RMS 0.004815063 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03629 0.00175 0.00774 0.01224 0.01548 Eigenvalues --- 0.01731 0.02021 0.02407 0.02803 0.02863 Eigenvalues --- 0.03118 0.03137 0.03720 0.04699 0.05081 Eigenvalues --- 0.05306 0.05548 0.05551 0.05751 0.05922 Eigenvalues --- 0.06335 0.06800 0.07646 0.10346 0.12296 Eigenvalues --- 0.12854 0.15469 0.17371 0.38330 0.38440 Eigenvalues --- 0.38629 0.38697 0.38770 0.38785 0.39069 Eigenvalues --- 0.39475 0.39549 0.39557 0.40449 0.49475 Eigenvalues --- 0.49765 0.539051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08043 0.57550 -0.00390 -0.00087 0.08488 R6 R7 R8 R9 R10 1 0.00081 -0.08036 0.00081 0.57554 -0.00086 R11 R12 R13 R14 R15 1 -0.00390 -0.10977 -0.00064 -0.00064 -0.00064 R16 A1 A2 A3 A4 1 -0.00066 -0.04028 0.03133 0.02236 -0.11497 A5 A6 A7 A8 A9 1 -0.01321 0.01671 0.03913 -0.00825 -0.02529 A10 A11 A12 A13 A14 1 0.03911 -0.02531 -0.00823 -0.04026 0.02223 A15 A16 A17 A18 A19 1 0.03123 -0.01295 -0.11501 0.01670 -0.01191 A20 A21 A22 A23 A24 1 -0.08258 -0.08649 0.04194 0.02841 0.00803 A25 A26 A27 A28 A29 1 -0.01191 -0.08256 -0.08675 0.04201 0.02851 A30 D1 D2 D3 D4 1 0.00804 -0.02575 -0.00170 -0.17940 -0.15535 D5 D6 D7 D8 D9 1 0.00898 0.03303 -0.01530 -0.00731 -0.00574 D10 D11 D12 D13 D14 1 -0.02311 -0.01513 -0.01356 -0.01352 -0.00553 D15 D16 D17 D18 D19 1 -0.00396 0.00009 0.02612 -0.02595 0.00008 D20 D21 D22 D23 D24 1 0.02561 -0.00887 0.17931 0.00157 -0.03290 D25 D26 D27 D28 D29 1 0.15528 0.01514 0.00717 0.00562 0.01341 D30 D31 D32 D33 D34 1 0.00544 0.00388 0.02305 0.01509 0.01353 D35 D36 D37 D38 D39 1 0.00004 0.09075 -0.10292 -0.09075 -0.00004 D40 D41 D42 D43 1 -0.19371 0.10272 0.19343 -0.00024 RFO step: Lambda0=7.840894918D-04 Lambda=-4.75064949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02991398 RMS(Int)= 0.00013273 Iteration 2 RMS(Cart)= 0.00014712 RMS(Int)= 0.00005305 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.01843 0.00000 0.02327 0.02324 2.61225 R2 4.17437 0.00094 0.00000 0.11157 0.11159 4.28596 R3 2.02353 0.00968 0.00000 0.02369 0.02369 2.04722 R4 2.03012 0.00941 0.00000 0.02336 0.02336 2.05349 R5 2.63508 0.00795 0.00000 0.02320 0.02314 2.65822 R6 2.03046 0.01036 0.00000 0.02617 0.02617 2.05663 R7 2.58893 0.01842 0.00000 0.02332 0.02329 2.61223 R8 2.03046 0.01036 0.00000 0.02617 0.02617 2.05662 R9 4.17650 0.00091 0.00000 0.11009 0.11011 4.28660 R10 2.03010 0.00942 0.00000 0.02338 0.02338 2.05348 R11 2.02351 0.00967 0.00000 0.02370 0.02370 2.04721 R12 2.60004 0.01885 0.00000 0.01828 0.01833 2.61837 R13 2.02911 0.00911 0.00000 0.02254 0.02254 2.05165 R14 2.02352 0.00978 0.00000 0.02404 0.02404 2.04755 R15 2.02911 0.00912 0.00000 0.02255 0.02255 2.05166 R16 2.02354 0.00977 0.00000 0.02401 0.02401 2.04755 A1 1.77364 0.00095 0.00000 0.00849 0.00835 1.78199 A2 2.10879 -0.00025 0.00000 -0.00220 -0.00214 2.10665 A3 2.09361 -0.00012 0.00000 0.00209 0.00192 2.09553 A4 1.49958 -0.00030 0.00000 -0.02007 -0.02006 1.47952 A5 1.80493 0.00085 0.00000 0.01432 0.01434 1.81927 A6 2.00098 -0.00031 0.00000 -0.00190 -0.00180 1.99918 A7 2.12005 -0.00048 0.00000 0.00860 0.00856 2.12862 A8 2.07548 0.00033 0.00000 -0.00376 -0.00374 2.07173 A9 2.06421 0.00000 0.00000 -0.00548 -0.00547 2.05873 A10 2.12012 -0.00048 0.00000 0.00852 0.00849 2.12860 A11 2.06427 0.00000 0.00000 -0.00551 -0.00551 2.05876 A12 2.07554 0.00032 0.00000 -0.00379 -0.00377 2.07177 A13 1.77292 0.00097 0.00000 0.00891 0.00877 1.78168 A14 2.09377 -0.00011 0.00000 0.00200 0.00183 2.09561 A15 2.10886 -0.00025 0.00000 -0.00228 -0.00221 2.10665 A16 1.80562 0.00083 0.00000 0.01387 0.01389 1.81951 A17 1.49879 -0.00029 0.00000 -0.01948 -0.01947 1.47931 A18 2.00109 -0.00031 0.00000 -0.00196 -0.00187 1.99922 A19 1.90463 0.00072 0.00000 -0.00054 -0.00054 1.90409 A20 1.58794 0.00027 0.00000 -0.00493 -0.00492 1.58302 A21 1.60240 0.00013 0.00000 -0.00909 -0.00909 1.59331 A22 2.09020 -0.00007 0.00000 0.00483 0.00477 2.09498 A23 2.09386 -0.00022 0.00000 0.00123 0.00122 2.09508 A24 2.01006 -0.00022 0.00000 0.00022 0.00016 2.01022 A25 1.90515 0.00070 0.00000 -0.00088 -0.00087 1.90427 A26 1.58833 0.00028 0.00000 -0.00498 -0.00497 1.58336 A27 1.60196 0.00015 0.00000 -0.00888 -0.00888 1.59308 A28 2.08995 -0.00007 0.00000 0.00497 0.00492 2.09487 A29 2.09393 -0.00023 0.00000 0.00117 0.00117 2.09509 A30 2.01003 -0.00022 0.00000 0.00022 0.00016 2.01019 D1 -1.02599 0.00146 0.00000 0.01152 0.01163 -1.01436 D2 1.88062 0.00071 0.00000 0.00756 0.00761 1.88823 D3 0.58294 0.00162 0.00000 -0.00766 -0.00762 0.57532 D4 -2.79363 0.00087 0.00000 -0.01162 -0.01164 -2.80527 D5 -2.99948 -0.00022 0.00000 -0.01336 -0.01330 -3.01278 D6 -0.09287 -0.00098 0.00000 -0.01732 -0.01731 -0.11019 D7 0.88151 -0.00042 0.00000 -0.01504 -0.01503 0.86648 D8 3.01256 -0.00021 0.00000 -0.01196 -0.01199 3.00057 D9 -1.25969 -0.00041 0.00000 -0.01225 -0.01227 -1.27196 D10 -1.22423 -0.00014 0.00000 -0.00918 -0.00916 -1.23340 D11 0.90682 0.00007 0.00000 -0.00609 -0.00612 0.90070 D12 2.91775 -0.00013 0.00000 -0.00639 -0.00640 2.91135 D13 3.06262 0.00022 0.00000 -0.00305 -0.00293 3.05968 D14 -1.08952 0.00043 0.00000 0.00004 0.00011 -1.08941 D15 0.92142 0.00023 0.00000 -0.00026 -0.00017 0.92124 D16 -0.00030 0.00001 0.00000 0.00030 0.00030 0.00000 D17 2.90870 -0.00071 0.00000 -0.00410 -0.00415 2.90454 D18 -2.90837 0.00071 0.00000 0.00403 0.00408 -2.90429 D19 0.00062 -0.00001 0.00000 -0.00037 -0.00038 0.00025 D20 1.02622 -0.00146 0.00000 -0.01166 -0.01177 1.01445 D21 3.00014 0.00021 0.00000 0.01292 0.01285 3.01299 D22 -0.58135 -0.00164 0.00000 0.00658 0.00654 -0.57481 D23 -1.88132 -0.00069 0.00000 -0.00702 -0.00708 -1.88839 D24 0.09260 0.00097 0.00000 0.01756 0.01755 0.11015 D25 2.79430 -0.00087 0.00000 0.01122 0.01124 2.80554 D26 -0.88297 0.00042 0.00000 0.01536 0.01535 -0.86762 D27 -3.01401 0.00021 0.00000 0.01232 0.01236 -3.00165 D28 1.25821 0.00042 0.00000 0.01262 0.01264 1.27086 D29 -3.06423 -0.00022 0.00000 0.00347 0.00335 -3.06088 D30 1.08791 -0.00043 0.00000 0.00043 0.00036 1.08827 D31 -0.92305 -0.00022 0.00000 0.00074 0.00065 -0.92240 D32 1.22266 0.00014 0.00000 0.00956 0.00954 1.23220 D33 -0.90838 -0.00006 0.00000 0.00652 0.00655 -0.90183 D34 -2.91934 0.00014 0.00000 0.00683 0.00684 -2.91251 D35 0.00083 0.00000 0.00000 -0.00019 -0.00019 0.00064 D36 -1.79167 -0.00078 0.00000 0.00422 0.00424 -1.78743 D37 1.81238 0.00055 0.00000 -0.01137 -0.01136 1.80102 D38 1.79262 0.00078 0.00000 -0.00437 -0.00439 1.78823 D39 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 D40 -2.67901 0.00133 0.00000 -0.01556 -0.01557 -2.69458 D41 -1.81089 -0.00054 0.00000 0.01100 0.01099 -1.79990 D42 2.67980 -0.00133 0.00000 0.01541 0.01542 2.69521 D43 0.00066 0.00001 0.00000 -0.00018 -0.00018 0.00048 Item Value Threshold Converged? Maximum Force 0.018847 0.000450 NO RMS Force 0.004815 0.000300 NO Maximum Displacement 0.080618 0.001800 NO RMS Displacement 0.029908 0.001200 NO Predicted change in Energy=-2.015153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026209 -0.011306 -0.000636 2 6 0 -0.014331 -0.021695 1.381619 3 6 0 1.185445 -0.021672 2.115960 4 6 0 2.421756 -0.011258 1.497683 5 6 0 2.313717 1.881330 0.251908 6 6 0 1.132180 1.880801 -0.471837 7 1 0 -0.938312 0.195987 1.913891 8 1 0 1.131800 0.195790 3.180981 9 1 0 0.752893 -0.510278 -0.564249 10 1 0 -0.964069 0.109198 -0.536102 11 1 0 3.325331 0.109075 2.089198 12 1 0 2.569094 -0.509841 0.547246 13 1 0 3.250118 1.629326 -0.236314 14 1 0 2.407120 2.498756 1.137387 15 1 0 1.141939 1.628224 -1.527694 16 1 0 0.300672 2.498146 -0.153259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382345 0.000000 3 C 2.438892 1.406670 0.000000 4 C 2.870103 2.438872 1.382331 0.000000 5 C 3.020117 3.212096 2.892941 2.268374 0.000000 6 C 2.268031 2.892970 3.212310 3.020248 1.385582 7 H 2.130802 1.088320 2.144424 3.392084 4.022221 8 H 3.392132 2.144439 1.088318 2.130809 3.580146 9 H 1.083343 2.147964 2.758506 2.699201 2.970198 10 H 1.086658 2.144011 3.416280 3.951530 3.808581 11 H 3.951546 3.416301 2.144043 1.086655 2.745885 12 H 2.698946 2.758360 2.147942 1.083339 2.422838 13 H 3.671721 4.000026 3.538625 2.526746 1.085686 14 H 3.676493 3.503676 2.966926 2.535783 1.083518 15 H 2.526764 3.538827 4.000033 3.671340 2.145718 16 H 2.535250 2.967267 3.504520 3.677188 2.144055 6 7 8 9 10 6 C 0.000000 7 H 3.580116 0.000000 8 H 4.022728 2.427114 0.000000 9 H 2.422737 3.082233 3.829993 0.000000 10 H 2.745353 2.451664 4.268122 1.825514 0.000000 11 H 3.808913 4.268130 2.451752 3.747241 5.029030 12 H 2.969582 3.829857 3.082253 2.129321 3.747011 13 H 2.145780 4.921462 4.268513 3.304781 4.489992 14 H 2.144048 4.134927 3.332622 3.832273 4.458191 15 H 1.085690 4.268870 4.921746 2.377557 2.779562 16 H 1.083518 3.332885 4.136275 3.069858 2.730057 11 12 13 14 15 11 H 0.000000 12 H 1.825532 0.000000 13 H 2.779357 2.377772 0.000000 14 H 2.731231 3.070204 1.831286 0.000000 15 H 4.489645 3.303554 2.472262 3.075900 0.000000 16 H 4.459241 3.832027 3.075870 2.470403 1.831274 16 16 H 0.000000 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 0.445552 1.435216 0.491532 2 6 0 1.319224 0.703813 -0.291173 3 6 0 1.319847 -0.702856 -0.291060 4 6 0 0.446826 -1.434887 0.491758 5 6 0 -1.572396 -0.693375 -0.228255 6 6 0 -1.573025 0.692207 -0.227666 7 1 0 1.863969 1.214200 -1.083131 8 1 0 1.865234 -1.212913 -1.082787 9 1 0 0.126461 1.064878 1.458311 10 1 0 0.388141 2.514634 0.380242 11 1 0 0.390448 -2.514396 0.380851 12 1 0 0.127046 -1.064442 1.458265 13 1 0 -2.071028 -1.237330 0.568107 14 1 0 -1.466407 -1.235336 -1.160487 15 1 0 -2.072061 1.234932 0.569289 16 1 0 -1.467976 1.235066 -1.159481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452323 3.4713463 2.2640609 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2298603246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20582956. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543883968 A.U. after 12 cycles Convg = 0.8615D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037792 0.000762618 -0.000325527 2 6 0.000173770 -0.000455229 0.000491711 3 6 -0.000518019 -0.000474006 0.000066833 4 6 0.000301315 0.000774540 -0.000122314 5 6 0.000234098 -0.000327356 0.000153853 6 6 -0.000238891 -0.000317839 -0.000137214 7 1 -0.000431021 0.000105975 0.000249126 8 1 -0.000024874 0.000110457 0.000496454 9 1 0.000214175 -0.000345038 -0.000256241 10 1 -0.000406060 -0.000184063 -0.000203447 11 1 0.000365311 -0.000177584 0.000270349 12 1 0.000135545 -0.000348456 -0.000304504 13 1 0.000346679 0.000067126 -0.000273807 14 1 0.000103705 0.000369650 0.000287564 15 1 0.000083217 0.000069336 -0.000434421 16 1 -0.000301158 0.000369871 0.000041585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774540 RMS 0.000324455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000904095 RMS 0.000238970 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03396 0.00175 0.00774 0.01224 0.01548 Eigenvalues --- 0.01733 0.02021 0.02407 0.02803 0.02862 Eigenvalues --- 0.03118 0.03137 0.03692 0.04699 0.05081 Eigenvalues --- 0.05287 0.05547 0.05551 0.05751 0.05916 Eigenvalues --- 0.06306 0.06798 0.07645 0.10345 0.12292 Eigenvalues --- 0.12854 0.15456 0.17370 0.38238 0.38440 Eigenvalues --- 0.38622 0.38629 0.38770 0.38775 0.39020 Eigenvalues --- 0.39475 0.39523 0.39557 0.40203 0.49370 Eigenvalues --- 0.49761 0.535671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07785 0.57562 -0.00284 0.00023 0.08556 R6 R7 R8 R9 R10 1 0.00221 -0.07781 0.00221 0.57595 0.00024 R11 R12 R13 R14 R15 1 -0.00284 -0.10752 0.00038 0.00057 0.00038 R16 A1 A2 A3 A4 1 0.00055 -0.03982 0.03107 0.02287 -0.11571 A5 A6 A7 A8 A9 1 -0.01450 0.01789 0.03831 -0.00770 -0.02473 A10 A11 A12 A13 A14 1 0.03832 -0.02472 -0.00770 -0.03991 0.02281 A15 A16 A17 A18 A19 1 0.03108 -0.01425 -0.11590 0.01791 -0.01193 A20 A21 A22 A23 A24 1 -0.08202 -0.08646 0.04164 0.02695 0.00687 A25 A26 A27 A28 A29 1 -0.01185 -0.08193 -0.08671 0.04165 0.02703 A30 D1 D2 D3 D4 1 0.00688 -0.02604 -0.00092 -0.17993 -0.15481 D5 D6 D7 D8 D9 1 0.01002 0.03514 -0.01408 -0.00593 -0.00366 D10 D11 D12 D13 D14 1 -0.02255 -0.01440 -0.01213 -0.01340 -0.00525 D15 D16 D17 D18 D19 1 -0.00298 0.00000 0.02726 -0.02709 0.00017 D20 D21 D22 D23 D24 1 0.02599 -0.00984 0.18015 0.00070 -0.03514 D25 D26 D27 D28 D29 1 0.15486 0.01384 0.00571 0.00343 0.01316 D30 D31 D32 D33 D34 1 0.00503 0.00275 0.02235 0.01422 0.01194 D35 D36 D37 D38 D39 1 0.00010 0.09049 -0.10346 -0.09046 -0.00007 D40 D41 D42 D43 1 -0.19402 0.10343 0.19382 -0.00013 RFO step: Lambda0=1.180245817D-06 Lambda=-2.44736700D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365118 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61225 0.00090 0.00000 0.00121 0.00120 2.61346 R2 4.28596 0.00024 0.00000 0.00811 0.00811 4.29406 R3 2.04722 0.00045 0.00000 0.00127 0.00127 2.04849 R4 2.05349 0.00043 0.00000 0.00120 0.00120 2.05468 R5 2.65822 0.00031 0.00000 0.00102 0.00102 2.65924 R6 2.05663 0.00051 0.00000 0.00142 0.00142 2.05805 R7 2.61223 0.00090 0.00000 0.00123 0.00123 2.61345 R8 2.05662 0.00051 0.00000 0.00142 0.00142 2.05805 R9 4.28660 0.00023 0.00000 0.00753 0.00753 4.29413 R10 2.05348 0.00043 0.00000 0.00120 0.00120 2.05468 R11 2.04721 0.00045 0.00000 0.00128 0.00128 2.04849 R12 2.61837 0.00080 0.00000 0.00066 0.00066 2.61903 R13 2.05165 0.00041 0.00000 0.00111 0.00111 2.05276 R14 2.04755 0.00045 0.00000 0.00125 0.00125 2.04880 R15 2.05166 0.00041 0.00000 0.00110 0.00110 2.05276 R16 2.04755 0.00045 0.00000 0.00125 0.00125 2.04880 A1 1.78199 0.00019 0.00000 0.00259 0.00259 1.78458 A2 2.10665 -0.00005 0.00000 -0.00065 -0.00065 2.10600 A3 2.09553 -0.00004 0.00000 -0.00062 -0.00063 2.09490 A4 1.47952 -0.00006 0.00000 -0.00176 -0.00175 1.47776 A5 1.81927 0.00013 0.00000 0.00385 0.00386 1.82312 A6 1.99918 -0.00003 0.00000 -0.00088 -0.00088 1.99830 A7 2.12862 -0.00003 0.00000 0.00117 0.00117 2.12978 A8 2.07173 0.00002 0.00000 -0.00053 -0.00053 2.07121 A9 2.05873 0.00000 0.00000 -0.00076 -0.00076 2.05797 A10 2.12860 -0.00003 0.00000 0.00117 0.00117 2.12977 A11 2.05876 0.00000 0.00000 -0.00078 -0.00078 2.05798 A12 2.07177 0.00002 0.00000 -0.00055 -0.00055 2.07121 A13 1.78168 0.00019 0.00000 0.00287 0.00286 1.78454 A14 2.09561 -0.00004 0.00000 -0.00069 -0.00070 2.09490 A15 2.10665 -0.00005 0.00000 -0.00065 -0.00065 2.10600 A16 1.81951 0.00012 0.00000 0.00366 0.00366 1.82317 A17 1.47931 -0.00006 0.00000 -0.00157 -0.00157 1.47775 A18 1.99922 -0.00003 0.00000 -0.00092 -0.00092 1.99830 A19 1.90409 0.00002 0.00000 0.00029 0.00029 1.90439 A20 1.58302 0.00008 0.00000 0.00118 0.00118 1.58420 A21 1.59331 0.00004 0.00000 0.00014 0.00014 1.59345 A22 2.09498 -0.00002 0.00000 -0.00075 -0.00075 2.09423 A23 2.09508 -0.00004 0.00000 0.00027 0.00027 2.09536 A24 2.01022 0.00000 0.00000 -0.00022 -0.00022 2.01000 A25 1.90427 0.00002 0.00000 0.00013 0.00013 1.90440 A26 1.58336 0.00008 0.00000 0.00091 0.00091 1.58427 A27 1.59308 0.00004 0.00000 0.00031 0.00031 1.59339 A28 2.09487 -0.00002 0.00000 -0.00064 -0.00065 2.09422 A29 2.09509 -0.00004 0.00000 0.00026 0.00026 2.09536 A30 2.01019 0.00000 0.00000 -0.00020 -0.00020 2.00999 D1 -1.01436 0.00018 0.00000 0.00335 0.00336 -1.01100 D2 1.88823 0.00010 0.00000 0.00266 0.00266 1.89089 D3 0.57532 0.00021 0.00000 0.00268 0.00268 0.57800 D4 -2.80527 0.00013 0.00000 0.00199 0.00198 -2.80329 D5 -3.01278 -0.00011 0.00000 -0.00309 -0.00309 -3.01587 D6 -0.11019 -0.00018 0.00000 -0.00378 -0.00378 -0.11397 D7 0.86648 -0.00009 0.00000 -0.00277 -0.00278 0.86371 D8 3.00057 -0.00008 0.00000 -0.00306 -0.00307 2.99751 D9 -1.27196 -0.00008 0.00000 -0.00322 -0.00323 -1.27518 D10 -1.23340 -0.00004 0.00000 -0.00182 -0.00182 -1.23521 D11 0.90070 -0.00002 0.00000 -0.00211 -0.00211 0.89859 D12 2.91135 -0.00002 0.00000 -0.00227 -0.00227 2.90908 D13 3.05968 0.00000 0.00000 -0.00054 -0.00053 3.05915 D14 -1.08941 0.00002 0.00000 -0.00083 -0.00082 -1.09023 D15 0.92124 0.00002 0.00000 -0.00099 -0.00098 0.92026 D16 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D17 2.90454 -0.00007 0.00000 -0.00088 -0.00088 2.90366 D18 -2.90429 0.00007 0.00000 0.00068 0.00068 -2.90361 D19 0.00025 0.00000 0.00000 -0.00022 -0.00022 0.00003 D20 1.01445 -0.00017 0.00000 -0.00345 -0.00346 1.01099 D21 3.01299 0.00010 0.00000 0.00291 0.00290 3.01590 D22 -0.57481 -0.00021 0.00000 -0.00316 -0.00316 -0.57797 D23 -1.88839 -0.00010 0.00000 -0.00252 -0.00252 -1.89092 D24 0.11015 0.00018 0.00000 0.00384 0.00384 0.11399 D25 2.80554 -0.00013 0.00000 -0.00223 -0.00223 2.80331 D26 -0.86762 0.00010 0.00000 0.00376 0.00376 -0.86386 D27 -3.00165 0.00008 0.00000 0.00401 0.00401 -2.99764 D28 1.27086 0.00008 0.00000 0.00419 0.00419 1.27505 D29 -3.06088 0.00000 0.00000 0.00157 0.00157 -3.05931 D30 1.08827 -0.00002 0.00000 0.00182 0.00182 1.09009 D31 -0.92240 -0.00002 0.00000 0.00200 0.00200 -0.92041 D32 1.23220 0.00004 0.00000 0.00285 0.00285 1.23505 D33 -0.90183 0.00002 0.00000 0.00310 0.00310 -0.89874 D34 -2.91251 0.00002 0.00000 0.00328 0.00328 -2.90923 D35 0.00064 0.00000 0.00000 -0.00055 -0.00055 0.00009 D36 -1.78743 -0.00011 0.00000 -0.00147 -0.00146 -1.78890 D37 1.80102 0.00005 0.00000 0.00005 0.00005 1.80107 D38 1.78823 0.00011 0.00000 0.00076 0.00076 1.78898 D39 0.00015 0.00000 0.00000 -0.00016 -0.00016 0.00000 D40 -2.69458 0.00016 0.00000 0.00136 0.00136 -2.69322 D41 -1.79990 -0.00005 0.00000 -0.00106 -0.00106 -1.80096 D42 2.69521 -0.00016 0.00000 -0.00198 -0.00198 2.69324 D43 0.00048 0.00000 0.00000 -0.00046 -0.00046 0.00002 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.010092 0.001800 NO RMS Displacement 0.003650 0.001200 NO Predicted change in Energy=-1.165210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028821 -0.010659 -0.000193 2 6 0 -0.015383 -0.024692 1.382653 3 6 0 1.184809 -0.024555 2.117345 4 6 0 2.422436 -0.010353 1.500327 5 6 0 2.315611 1.883582 0.249243 6 6 0 1.133598 1.883372 -0.474399 7 1 0 -0.939906 0.190841 1.916396 8 1 0 1.129944 0.191048 3.183451 9 1 0 0.749960 -0.509396 -0.565746 10 1 0 -0.968714 0.106858 -0.534039 11 1 0 3.325354 0.107345 2.094538 12 1 0 2.571947 -0.509125 0.549559 13 1 0 3.251872 1.630634 -0.240065 14 1 0 2.410474 2.502890 1.134059 15 1 0 1.143689 1.630260 -1.530725 16 1 0 0.302273 2.502531 -0.156624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382983 0.000000 3 C 2.440708 1.407207 0.000000 4 C 2.874060 2.440699 1.382980 0.000000 5 C 3.024355 3.218642 2.899914 2.272358 0.000000 6 C 2.272320 2.899915 3.218686 3.024374 1.385934 7 H 2.131664 1.089073 2.145038 3.393955 4.030280 8 H 3.393967 2.145039 1.089072 2.131667 3.588879 9 H 1.084015 2.148708 2.761004 2.704603 2.973518 10 H 1.087290 2.144727 3.418298 3.956296 3.815372 11 H 3.956300 3.418294 2.144726 1.087290 2.753127 12 H 2.704569 2.760978 2.148700 1.084015 2.425066 13 H 3.676184 4.006030 3.545389 2.531752 1.086274 14 H 3.681659 3.512158 2.976085 2.539820 1.084177 15 H 2.531783 3.545432 4.006060 3.676151 2.146127 16 H 2.539728 2.976094 3.512259 3.681734 2.145077 6 7 8 9 10 6 C 0.000000 7 H 3.588869 0.000000 8 H 4.030365 2.426872 0.000000 9 H 2.425048 3.083344 3.832948 0.000000 10 H 2.753048 2.452043 4.269799 1.826093 0.000000 11 H 3.815429 4.269794 2.452053 3.753682 5.034723 12 H 2.973446 3.832924 3.083343 2.136245 3.753652 13 H 2.146130 4.928928 4.277318 3.308377 4.496850 14 H 2.145076 4.145198 3.344306 3.836731 4.465695 15 H 1.086275 4.277376 4.928994 2.379986 2.788617 16 H 1.084177 3.344298 4.145370 3.072378 2.738083 11 12 13 14 15 11 H 0.000000 12 H 1.826093 0.000000 13 H 2.788580 2.379995 0.000000 14 H 2.738277 3.072451 1.832211 0.000000 15 H 4.496828 3.308244 2.471890 3.076898 0.000000 16 H 4.465833 3.836690 3.076898 2.471917 1.832209 16 16 H 0.000000 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 0.446984 1.437058 0.489837 2 6 0 1.322514 0.703681 -0.290065 3 6 0 1.322622 -0.703526 -0.290044 4 6 0 0.447185 -1.437002 0.489863 5 6 0 -1.576596 -0.693062 -0.227405 6 6 0 -1.576702 0.692871 -0.227325 7 1 0 1.869912 1.213543 -1.081566 8 1 0 1.870124 -1.213328 -1.081513 9 1 0 0.126640 1.068153 1.457503 10 1 0 0.393757 2.517382 0.379079 11 1 0 0.394138 -2.517341 0.379165 12 1 0 0.126754 -1.068093 1.457498 13 1 0 -2.075302 -1.236128 0.570318 14 1 0 -1.473181 -1.235991 -1.160129 15 1 0 -2.075496 1.235762 0.570464 16 1 0 -1.473392 1.235925 -1.159987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405602 3.4582059 2.2557477 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9881313484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20582956. SCF Done: E(RB+HF-LYP) = -234.543896477 A.U. after 9 cycles Convg = 0.8779D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024938 0.000033261 -0.000005536 2 6 0.000004895 -0.000036472 0.000028501 3 6 -0.000029985 -0.000036064 0.000007198 4 6 0.000016995 0.000032741 0.000019232 5 6 0.000004485 0.000001676 -0.000023469 6 6 0.000018347 0.000003197 -0.000012425 7 1 -0.000010644 0.000001556 0.000004636 8 1 0.000000942 0.000002310 0.000011575 9 1 -0.000001524 -0.000004416 -0.000009427 10 1 -0.000008782 -0.000015758 -0.000007200 11 1 0.000010837 -0.000014171 0.000004447 12 1 0.000009863 -0.000003997 -0.000003152 13 1 0.000005311 0.000009717 -0.000007859 14 1 0.000002828 0.000008164 0.000002855 15 1 0.000003967 0.000008232 -0.000007813 16 1 -0.000002595 0.000010024 -0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036472 RMS 0.000014952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041378 RMS 0.000011618 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03418 0.00177 0.00774 0.01225 0.01548 Eigenvalues --- 0.01735 0.02021 0.02407 0.02802 0.02862 Eigenvalues --- 0.03118 0.03137 0.03569 0.04699 0.05081 Eigenvalues --- 0.05193 0.05544 0.05550 0.05751 0.05893 Eigenvalues --- 0.06252 0.06799 0.07645 0.10345 0.12284 Eigenvalues --- 0.12854 0.15428 0.17370 0.38216 0.38440 Eigenvalues --- 0.38618 0.38629 0.38769 0.38773 0.39021 Eigenvalues --- 0.39475 0.39521 0.39557 0.40164 0.49294 Eigenvalues --- 0.49760 0.535081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07690 0.57848 -0.00261 0.00055 0.08587 R6 R7 R8 R9 R10 1 0.00262 -0.07683 0.00262 0.57842 0.00057 R11 R12 R13 R14 R15 1 -0.00261 -0.10730 0.00059 0.00083 0.00058 R16 A1 A2 A3 A4 1 0.00081 -0.03691 0.03067 0.02311 -0.11757 A5 A6 A7 A8 A9 1 -0.01272 0.01754 0.03875 -0.00804 -0.02498 A10 A11 A12 A13 A14 1 0.03881 -0.02496 -0.00808 -0.03694 0.02313 A15 A16 A17 A18 A19 1 0.03072 -0.01275 -0.11769 0.01754 -0.01179 A20 A21 A22 A23 A24 1 -0.08079 -0.08610 0.04193 0.02625 0.00685 A25 A26 A27 A28 A29 1 -0.01170 -0.08083 -0.08618 0.04188 0.02631 A30 D1 D2 D3 D4 1 0.00686 -0.02288 0.00142 -0.17721 -0.15290 D5 D6 D7 D8 D9 1 0.00868 0.03298 -0.01638 -0.00754 -0.00541 D10 D11 D12 D13 D14 1 -0.02394 -0.01510 -0.01296 -0.01360 -0.00476 D15 D16 D17 D18 D19 1 -0.00262 -0.00006 0.02638 -0.02633 0.00012 D20 D21 D22 D23 D24 1 0.02302 -0.00859 0.17749 -0.00148 -0.03308 D25 D26 D27 D28 D29 1 0.15300 0.01628 0.00737 0.00524 0.01349 D30 D31 D32 D33 D34 1 0.00459 0.00246 0.02386 0.01496 0.01283 D35 D36 D37 D38 D39 1 0.00006 0.08882 -0.10311 -0.08866 0.00009 D40 D41 D42 D43 1 -0.19184 0.10322 0.19198 0.00005 RFO step: Lambda0=1.471431052D-08 Lambda=-1.62765085D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034951 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 0.00004 0.00000 0.00012 0.00012 2.61358 R2 4.29406 0.00004 0.00000 0.00002 0.00002 4.29409 R3 2.04849 0.00001 0.00000 0.00003 0.00003 2.04852 R4 2.05468 0.00001 0.00000 0.00003 0.00003 2.05472 R5 2.65924 0.00001 0.00000 -0.00003 -0.00003 2.65921 R6 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R7 2.61345 0.00004 0.00000 0.00013 0.00013 2.61358 R8 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R9 4.29413 0.00003 0.00000 -0.00004 -0.00004 4.29409 R10 2.05468 0.00001 0.00000 0.00004 0.00004 2.05472 R11 2.04849 0.00001 0.00000 0.00003 0.00003 2.04852 R12 2.61903 0.00001 0.00000 0.00007 0.00007 2.61911 R13 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R14 2.04880 0.00001 0.00000 0.00003 0.00003 2.04883 R15 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R16 2.04880 0.00001 0.00000 0.00003 0.00003 2.04883 A1 1.78458 0.00002 0.00000 0.00041 0.00041 1.78498 A2 2.10600 0.00000 0.00000 -0.00008 -0.00008 2.10592 A3 2.09490 0.00000 0.00000 -0.00005 -0.00005 2.09485 A4 1.47776 -0.00002 0.00000 -0.00017 -0.00017 1.47759 A5 1.82312 0.00001 0.00000 0.00033 0.00033 1.82345 A6 1.99830 0.00000 0.00000 -0.00014 -0.00014 1.99816 A7 2.12978 0.00000 0.00000 0.00008 0.00008 2.12986 A8 2.07121 0.00000 0.00000 -0.00005 -0.00005 2.07115 A9 2.05797 0.00000 0.00000 -0.00004 -0.00004 2.05793 A10 2.12977 0.00000 0.00000 0.00009 0.00009 2.12986 A11 2.05798 0.00000 0.00000 -0.00005 -0.00005 2.05793 A12 2.07121 0.00000 0.00000 -0.00006 -0.00006 2.07115 A13 1.78454 0.00002 0.00000 0.00043 0.00043 1.78498 A14 2.09490 0.00000 0.00000 -0.00005 -0.00005 2.09485 A15 2.10600 0.00000 0.00000 -0.00007 -0.00007 2.10592 A16 1.82317 0.00001 0.00000 0.00028 0.00028 1.82345 A17 1.47775 -0.00002 0.00000 -0.00016 -0.00016 1.47759 A18 1.99830 0.00000 0.00000 -0.00014 -0.00014 1.99816 A19 1.90439 0.00000 0.00000 0.00006 0.00006 1.90444 A20 1.58420 0.00001 0.00000 0.00023 0.00023 1.58443 A21 1.59345 0.00000 0.00000 0.00009 0.00009 1.59355 A22 2.09423 0.00000 0.00000 -0.00008 -0.00008 2.09415 A23 2.09536 -0.00001 0.00000 -0.00004 -0.00004 2.09531 A24 2.01000 0.00000 0.00000 -0.00004 -0.00004 2.00995 A25 1.90440 0.00000 0.00000 0.00004 0.00004 1.90444 A26 1.58427 0.00000 0.00000 0.00018 0.00018 1.58444 A27 1.59339 0.00000 0.00000 0.00014 0.00014 1.59354 A28 2.09422 0.00000 0.00000 -0.00007 -0.00007 2.09415 A29 2.09536 -0.00001 0.00000 -0.00005 -0.00005 2.09531 A30 2.00999 0.00000 0.00000 -0.00004 -0.00004 2.00995 D1 -1.01100 0.00002 0.00000 0.00050 0.00050 -1.01051 D2 1.89089 0.00001 0.00000 0.00042 0.00042 1.89131 D3 0.57800 0.00001 0.00000 0.00052 0.00052 0.57852 D4 -2.80329 0.00001 0.00000 0.00044 0.00044 -2.80285 D5 -3.01587 -0.00001 0.00000 -0.00019 -0.00019 -3.01606 D6 -0.11397 -0.00001 0.00000 -0.00027 -0.00027 -0.11424 D7 0.86371 -0.00001 0.00000 -0.00034 -0.00034 0.86337 D8 2.99751 -0.00001 0.00000 -0.00033 -0.00033 2.99718 D9 -1.27518 -0.00001 0.00000 -0.00036 -0.00036 -1.27554 D10 -1.23521 -0.00001 0.00000 -0.00023 -0.00023 -1.23544 D11 0.89859 0.00000 0.00000 -0.00022 -0.00022 0.89837 D12 2.90908 0.00000 0.00000 -0.00025 -0.00025 2.90883 D13 3.05915 0.00000 0.00000 -0.00005 -0.00005 3.05910 D14 -1.09023 0.00000 0.00000 -0.00004 -0.00004 -1.09028 D15 0.92026 0.00000 0.00000 -0.00007 -0.00007 0.92018 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 2.90366 -0.00001 0.00000 -0.00011 -0.00011 2.90355 D18 -2.90361 0.00001 0.00000 0.00007 0.00007 -2.90354 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 1.01099 -0.00002 0.00000 -0.00049 -0.00049 1.01050 D21 3.01590 0.00001 0.00000 0.00016 0.00016 3.01606 D22 -0.57797 -0.00001 0.00000 -0.00055 -0.00055 -0.57852 D23 -1.89092 -0.00001 0.00000 -0.00039 -0.00039 -1.89131 D24 0.11399 0.00001 0.00000 0.00026 0.00026 0.11425 D25 2.80331 -0.00001 0.00000 -0.00045 -0.00045 2.80285 D26 -0.86386 0.00001 0.00000 0.00047 0.00047 -0.86339 D27 -2.99764 0.00001 0.00000 0.00044 0.00044 -2.99720 D28 1.27505 0.00001 0.00000 0.00048 0.00048 1.27552 D29 -3.05931 0.00000 0.00000 0.00020 0.00020 -3.05912 D30 1.09009 0.00000 0.00000 0.00017 0.00017 1.09026 D31 -0.92041 0.00000 0.00000 0.00020 0.00020 -0.92020 D32 1.23505 0.00001 0.00000 0.00037 0.00037 1.23542 D33 -0.89874 0.00000 0.00000 0.00034 0.00034 -0.89839 D34 -2.90923 0.00000 0.00000 0.00038 0.00038 -2.90885 D35 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00001 D36 -1.78890 -0.00001 0.00000 -0.00029 -0.00029 -1.78919 D37 1.80107 0.00000 0.00000 0.00011 0.00011 1.80118 D38 1.78898 0.00001 0.00000 0.00022 0.00022 1.78920 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.69322 0.00001 0.00000 0.00041 0.00041 -2.69281 D41 -1.80096 0.00000 0.00000 -0.00021 -0.00021 -1.80117 D42 2.69324 -0.00001 0.00000 -0.00042 -0.00042 2.69282 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-7.402559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2723 -DE/DX = 0.0 ! ! R3 R(1,9) 1.084 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,4) 1.383 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2724 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R11 R(4,12) 1.084 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3859 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.2486 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.6652 -DE/DX = 0.0 ! ! A3 A(2,1,10) 120.0288 -DE/DX = 0.0 ! ! A4 A(6,1,9) 84.6695 -DE/DX = 0.0 ! ! A5 A(6,1,10) 104.4571 -DE/DX = 0.0 ! ! A6 A(9,1,10) 114.4941 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0275 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.6713 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9132 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.027 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.9133 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.6718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 102.2469 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.029 -DE/DX = 0.0 ! ! A15 A(3,4,12) 120.6647 -DE/DX = 0.0 ! ! A16 A(5,4,11) 104.4601 -DE/DX = 0.0 ! ! A17 A(5,4,12) 84.6686 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.4942 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.1133 -DE/DX = 0.0 ! ! A20 A(4,5,13) 90.768 -DE/DX = 0.0 ! ! A21 A(4,5,14) 91.2982 -DE/DX = 0.0 ! ! A22 A(6,5,13) 119.9905 -DE/DX = 0.0 ! ! A23 A(6,5,14) 120.0551 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.1644 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.1141 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.7717 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.2948 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.9901 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.0552 -DE/DX = 0.0 ! ! A30 A(15,6,16) 115.1642 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.9263 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 108.3402 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 33.1168 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -160.6167 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -172.7965 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -6.53 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 49.4867 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 171.7446 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -73.0626 -DE/DX = 0.0 ! ! D10 D(9,1,6,5) -70.7724 -DE/DX = 0.0 ! ! D11 D(9,1,6,15) 51.4855 -DE/DX = 0.0 ! ! D12 D(9,1,6,16) 166.6783 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) 175.2762 -DE/DX = 0.0 ! ! D14 D(10,1,6,15) -62.4658 -DE/DX = 0.0 ! ! D15 D(10,1,6,16) 52.7269 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 166.3677 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -166.3646 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0018 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 57.9255 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 172.7983 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -33.1154 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -108.3415 -DE/DX = 0.0 ! ! D24 D(8,3,4,11) 6.5312 -DE/DX = 0.0 ! ! D25 D(8,3,4,12) 160.6176 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -49.4955 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) -171.7522 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 73.0549 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -175.2858 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 62.4575 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) -52.7354 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 70.7629 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -51.4937 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -166.6867 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.005 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) -102.4964 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 103.1937 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) 102.5013 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) -0.0001 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) -154.31 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) -103.1875 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) 154.3112 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028821 -0.010659 -0.000193 2 6 0 -0.015383 -0.024692 1.382653 3 6 0 1.184809 -0.024555 2.117345 4 6 0 2.422436 -0.010353 1.500327 5 6 0 2.315611 1.883582 0.249243 6 6 0 1.133598 1.883372 -0.474399 7 1 0 -0.939906 0.190841 1.916396 8 1 0 1.129944 0.191048 3.183451 9 1 0 0.749960 -0.509396 -0.565746 10 1 0 -0.968714 0.106858 -0.534039 11 1 0 3.325354 0.107345 2.094538 12 1 0 2.571947 -0.509125 0.549559 13 1 0 3.251872 1.630634 -0.240065 14 1 0 2.410474 2.502890 1.134059 15 1 0 1.143689 1.630260 -1.530725 16 1 0 0.302273 2.502531 -0.156624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382983 0.000000 3 C 2.440708 1.407207 0.000000 4 C 2.874060 2.440699 1.382980 0.000000 5 C 3.024355 3.218642 2.899914 2.272358 0.000000 6 C 2.272320 2.899915 3.218686 3.024374 1.385934 7 H 2.131664 1.089073 2.145038 3.393955 4.030280 8 H 3.393967 2.145039 1.089072 2.131667 3.588879 9 H 1.084015 2.148708 2.761004 2.704603 2.973518 10 H 1.087290 2.144727 3.418298 3.956296 3.815372 11 H 3.956300 3.418294 2.144726 1.087290 2.753127 12 H 2.704569 2.760978 2.148700 1.084015 2.425066 13 H 3.676184 4.006030 3.545389 2.531752 1.086274 14 H 3.681659 3.512158 2.976085 2.539820 1.084177 15 H 2.531783 3.545432 4.006060 3.676151 2.146127 16 H 2.539728 2.976094 3.512259 3.681734 2.145077 6 7 8 9 10 6 C 0.000000 7 H 3.588869 0.000000 8 H 4.030365 2.426872 0.000000 9 H 2.425048 3.083344 3.832948 0.000000 10 H 2.753048 2.452043 4.269799 1.826093 0.000000 11 H 3.815429 4.269794 2.452053 3.753682 5.034723 12 H 2.973446 3.832924 3.083343 2.136245 3.753652 13 H 2.146130 4.928928 4.277318 3.308377 4.496850 14 H 2.145076 4.145198 3.344306 3.836731 4.465695 15 H 1.086275 4.277376 4.928994 2.379986 2.788617 16 H 1.084177 3.344298 4.145370 3.072378 2.738083 11 12 13 14 15 11 H 0.000000 12 H 1.826093 0.000000 13 H 2.788580 2.379995 0.000000 14 H 2.738277 3.072451 1.832211 0.000000 15 H 4.496828 3.308244 2.471890 3.076898 0.000000 16 H 4.465833 3.836690 3.076898 2.471917 1.832209 16 16 H 0.000000 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 0.446984 1.437058 0.489837 2 6 0 1.322514 0.703681 -0.290065 3 6 0 1.322622 -0.703526 -0.290044 4 6 0 0.447185 -1.437002 0.489863 5 6 0 -1.576596 -0.693062 -0.227405 6 6 0 -1.576702 0.692871 -0.227325 7 1 0 1.869912 1.213543 -1.081566 8 1 0 1.870124 -1.213328 -1.081513 9 1 0 0.126640 1.068153 1.457503 10 1 0 0.393757 2.517382 0.379079 11 1 0 0.394138 -2.517341 0.379165 12 1 0 0.126754 -1.068093 1.457498 13 1 0 -2.075302 -1.236128 0.570318 14 1 0 -1.473181 -1.235991 -1.160129 15 1 0 -2.075496 1.235762 0.570464 16 1 0 -1.473392 1.235925 -1.159987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405602 3.4582059 2.2557477 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18529 -10.18528 -10.18096 -10.18037 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80029 -0.73933 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51485 -0.48500 -0.45843 -0.42158 Alpha occ. eigenvalues -- -0.40127 -0.39989 -0.36127 -0.35003 -0.33748 Alpha occ. eigenvalues -- -0.33508 -0.22107 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01962 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14391 0.14671 0.15217 0.17259 0.20355 Alpha virt. eigenvalues -- 0.20554 0.23972 0.25001 0.29351 0.32430 Alpha virt. eigenvalues -- 0.36490 0.43183 0.46602 0.50500 0.52392 Alpha virt. eigenvalues -- 0.55562 0.57711 0.58423 0.61578 0.62710 Alpha virt. eigenvalues -- 0.64308 0.65789 0.67240 0.67546 0.73024 Alpha virt. eigenvalues -- 0.74530 0.82100 0.85458 0.86438 0.86464 Alpha virt. eigenvalues -- 0.86722 0.88481 0.89385 0.93856 0.95409 Alpha virt. eigenvalues -- 0.96129 0.98969 1.00761 1.05967 1.07043 Alpha virt. eigenvalues -- 1.11173 1.16093 1.23226 1.28850 1.38690 Alpha virt. eigenvalues -- 1.39800 1.49547 1.52980 1.60932 1.61228 Alpha virt. eigenvalues -- 1.73959 1.76504 1.82986 1.92162 1.93230 Alpha virt. eigenvalues -- 1.96074 1.97572 1.99280 2.03555 2.05350 Alpha virt. eigenvalues -- 2.09036 2.13045 2.19541 2.19781 2.25201 Alpha virt. eigenvalues -- 2.27792 2.27839 2.43200 2.52865 2.57668 Alpha virt. eigenvalues -- 2.60466 2.60928 2.67149 2.70077 2.87025 Alpha virt. eigenvalues -- 3.05010 4.12020 4.22903 4.27924 4.28745 Alpha virt. eigenvalues -- 4.43252 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097617 0.564630 -0.043047 -0.030631 -0.014189 0.090520 2 C 0.564630 4.789053 0.546356 -0.043048 -0.022227 -0.013621 3 C -0.043047 0.546356 4.789044 0.564632 -0.013619 -0.022225 4 C -0.030631 -0.043048 0.564632 5.097611 0.090522 -0.014187 5 C -0.014189 -0.022227 -0.013619 0.090522 5.022946 0.570433 6 C 0.090520 -0.013621 -0.022225 -0.014187 0.570433 5.022954 7 H -0.059614 0.369507 -0.045303 0.006655 -0.000100 0.000600 8 H 0.006655 -0.045303 0.369507 -0.059614 0.000600 -0.000100 9 H 0.370658 -0.029604 -0.013401 0.005836 -0.006331 -0.013418 10 H 0.362280 -0.026903 0.005469 0.000390 0.000938 -0.004595 11 H 0.000390 0.005469 -0.026903 0.362279 -0.004594 0.000938 12 H 0.005837 -0.013402 -0.029604 0.370657 -0.013418 -0.006332 13 H 0.000867 0.000524 0.000308 -0.008618 0.376829 -0.038178 14 H 0.000601 0.000448 -0.002514 -0.007005 0.382183 -0.034305 15 H -0.008617 0.000308 0.000524 0.000867 -0.038178 0.376828 16 H -0.007006 -0.002515 0.000448 0.000601 -0.034304 0.382183 7 8 9 10 11 12 1 C -0.059614 0.006655 0.370658 0.362280 0.000390 0.005837 2 C 0.369507 -0.045303 -0.029604 -0.026903 0.005469 -0.013402 3 C -0.045303 0.369507 -0.013401 0.005469 -0.026903 -0.029604 4 C 0.006655 -0.059614 0.005836 0.000390 0.362279 0.370657 5 C -0.000100 0.000600 -0.006331 0.000938 -0.004594 -0.013418 6 C 0.000600 -0.000100 -0.013418 -0.004595 0.000938 -0.006332 7 H 0.617448 -0.008003 0.005452 -0.007311 -0.000159 -0.000012 8 H -0.008003 0.617447 -0.000012 -0.000159 -0.007311 0.005452 9 H 0.005452 -0.000012 0.564535 -0.043168 -0.000092 0.005136 10 H -0.007311 -0.000159 -0.043168 0.573335 -0.000007 -0.000092 11 H -0.000159 -0.007311 -0.000092 -0.000007 0.573336 -0.043168 12 H -0.000012 0.005452 0.005136 -0.000092 -0.043168 0.564537 13 H 0.000006 -0.000044 0.000433 -0.000025 0.000386 -0.002764 14 H -0.000006 0.000401 -0.000001 -0.000024 -0.000780 0.000917 15 H -0.000044 0.000006 -0.002764 0.000386 -0.000025 0.000433 16 H 0.000401 -0.000006 0.000917 -0.000781 -0.000024 -0.000001 13 14 15 16 1 C 0.000867 0.000601 -0.008617 -0.007006 2 C 0.000524 0.000448 0.000308 -0.002515 3 C 0.000308 -0.002514 0.000524 0.000448 4 C -0.008618 -0.007005 0.000867 0.000601 5 C 0.376829 0.382183 -0.038178 -0.034304 6 C -0.038178 -0.034305 0.376828 0.382183 7 H 0.000006 -0.000006 -0.000044 0.000401 8 H -0.000044 0.000401 0.000006 -0.000006 9 H 0.000433 -0.000001 -0.002764 0.000917 10 H -0.000025 -0.000024 0.000386 -0.000781 11 H 0.000386 -0.000780 -0.000025 -0.000024 12 H -0.002764 0.000917 0.000433 -0.000001 13 H 0.570621 -0.042364 -0.008118 0.004827 14 H -0.042364 0.553331 0.004827 -0.007938 15 H -0.008118 0.004827 0.570623 -0.042364 16 H 0.004827 -0.007938 -0.042364 0.553331 Mulliken atomic charges: 1 1 C -0.336950 2 C -0.079672 3 C -0.079672 4 C -0.336948 5 C -0.297488 6 C -0.297494 7 H 0.120484 8 H 0.120485 9 H 0.155823 10 H 0.140266 11 H 0.140265 12 H 0.155821 13 H 0.145311 14 H 0.152229 15 H 0.145309 16 H 0.152231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040861 2 C 0.040812 3 C 0.040813 4 C -0.040862 5 C 0.000052 6 C 0.000046 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 615.1234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3938 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6426 YY= -35.6276 ZZ= -36.6975 XY= -0.0005 XZ= -2.5902 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9867 YY= 2.0283 ZZ= 0.9584 XY= -0.0005 XZ= -2.5902 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6423 YYY= -0.0003 ZZZ= 0.1711 XYY= -1.1183 XXY= -0.0002 XXZ= -1.8767 XZZ= -1.1834 YZZ= 0.0000 YYZ= -1.1647 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1540 YYYY= -313.5504 ZZZZ= -102.6250 XXXY= -0.0024 XXXZ= -16.8122 YYYX= -0.0022 YYYZ= -0.0020 ZZZX= -2.7321 ZZZY= 0.0002 XXYY= -122.2760 XXZZ= -82.8133 YYZZ= -71.9595 XXYZ= -0.0004 YYXZ= -4.1452 ZZXY= 0.0000 N-N= 2.239881313484D+02 E-N=-9.901011629318D+02 KE= 2.321601740178D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,2,B6,1,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,5,B12,4,A11,3,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.38298251 B2=1.40720715 B3=1.38297978 B4=2.27235786 B5=1.38593362 B6=1.08907257 B7=1.08907214 B8=1.08401515 B9=1.08729041 B10=1.08728996 B11=1.0840147 B12=1.08627387 B13=1.08417738 B14=1.0862746 B15=1.08417708 A1=122.02754804 A2=122.02698994 A3=102.24689472 A4=109.11327203 A5=118.67134968 A6=117.91334461 A7=120.66515115 A8=120.02877933 A9=120.028991 A10=120.66469193 A11=90.76795312 A12=91.29824281 A13=119.9901187 A14=120.05516454 D1=0.00123466 D2=57.92550343 D3=-49.49553253 D4=108.34021544 D5=166.36765356 D6=33.11684123 D7=-172.79649266 D8=172.79825787 D9=-33.11542148 D10=-171.75216152 D11=73.05489835 D12=-102.49637784 D13=103.19374893 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\22-Feb-2009\ 0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity\\T S B3LYP opt2\\0,1\C,-0.0288206664,-0.0106585657,-0.000193284\C,-0.0153 827354,-0.0246921117,1.3826527361\C,1.1848087765,-0.0245547597,2.11734 46939\C,2.422435936,-0.010352718,1.5003273721\C,2.3156106993,1.8835816 777,0.2492433992\C,1.1335980833,1.8833719496,-0.474398872\H,-0.9399055 081,0.1908411418,1.9163962381\H,1.1299439707,0.1910481178,3.1834513365 \H,0.7499604799,-0.509395525,-0.5657462963\H,-0.9687137701,0.106857984 6,-0.5340390105\H,3.3253536772,0.1073450428,2.0945379743\H,2.571947457 9,-0.5091254183,0.5495592736\H,3.2518723264,1.6306342994,-0.2400649956 \H,2.410473841,2.5028903647,1.134058814\H,1.1436893974,1.6302604254,-1 .5307251561\H,0.3022732801,2.5025312113,-0.1566240693\\Version=EM64L-G 03RevE.01\State=1-A\HF=-234.5438965\RMSD=8.779e-09\RMSF=1.495e-05\Ther mal=0.\Dipole=0.0606439,0.102561,-0.0990978\PG=C01 [X(C6H10)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 10 minutes 59.6 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 22 18:02:21 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------- TS B3LYP opt2 ------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0288206664,-0.0106585657,-0.000193284 C,0,-0.0153827354,-0.0246921117,1.3826527361 C,0,1.1848087765,-0.0245547597,2.1173446939 C,0,2.422435936,-0.010352718,1.5003273721 C,0,2.3156106993,1.8835816777,0.2492433992 C,0,1.1335980833,1.8833719496,-0.474398872 H,0,-0.9399055081,0.1908411418,1.9163962381 H,0,1.1299439707,0.1910481178,3.1834513365 H,0,0.7499604799,-0.509395525,-0.5657462963 H,0,-0.9687137701,0.1068579846,-0.5340390105 H,0,3.3253536772,0.1073450428,2.0945379743 H,0,2.5719474579,-0.5091254183,0.5495592736 H,0,3.2518723264,1.6306342994,-0.2400649956 H,0,2.410473841,2.5028903647,1.134058814 H,0,1.1436893974,1.6302604254,-1.5307251561 H,0,0.3022732801,2.5025312113,-0.1566240693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2723 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.084 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4072 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.383 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2724 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.084 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3859 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.2486 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.6652 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 120.0288 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 84.6695 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 104.4571 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 114.4941 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0275 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.6713 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9132 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.027 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.9133 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.6718 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 102.2469 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.029 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 120.6647 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 104.4601 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 84.6686 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 114.4942 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.1133 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 90.768 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 91.2982 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 119.9905 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 120.0551 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 115.1644 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.1141 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 90.7717 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.2948 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.9901 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 120.0552 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 115.1642 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.9263 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 108.3402 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 33.1168 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -160.6167 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -172.7965 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -6.53 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 49.4867 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 171.7446 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -73.0626 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,5) -70.7724 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,15) 51.4855 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,16) 166.6783 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) 175.2762 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,15) -62.4658 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,16) 52.7269 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 166.3677 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -166.3646 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0018 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 57.9255 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 172.7983 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -33.1154 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -108.3415 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,11) 6.5312 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,12) 160.6176 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -49.4955 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,13) -171.7522 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) 73.0549 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -175.2858 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,13) 62.4575 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,14) -52.7354 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 70.7629 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,13) -51.4937 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -166.6867 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 0.005 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,15) -102.4964 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 103.1937 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,1) 102.5013 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,15) -0.0001 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,16) -154.31 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) -103.1875 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) 154.3112 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,16) 0.0013 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028821 -0.010659 -0.000193 2 6 0 -0.015383 -0.024692 1.382653 3 6 0 1.184809 -0.024555 2.117345 4 6 0 2.422436 -0.010353 1.500327 5 6 0 2.315611 1.883582 0.249243 6 6 0 1.133598 1.883372 -0.474399 7 1 0 -0.939906 0.190841 1.916396 8 1 0 1.129944 0.191048 3.183451 9 1 0 0.749960 -0.509396 -0.565746 10 1 0 -0.968714 0.106858 -0.534039 11 1 0 3.325354 0.107345 2.094538 12 1 0 2.571947 -0.509125 0.549559 13 1 0 3.251872 1.630634 -0.240065 14 1 0 2.410474 2.502890 1.134059 15 1 0 1.143689 1.630260 -1.530725 16 1 0 0.302273 2.502531 -0.156624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382983 0.000000 3 C 2.440708 1.407207 0.000000 4 C 2.874060 2.440699 1.382980 0.000000 5 C 3.024355 3.218642 2.899914 2.272358 0.000000 6 C 2.272320 2.899915 3.218686 3.024374 1.385934 7 H 2.131664 1.089073 2.145038 3.393955 4.030280 8 H 3.393967 2.145039 1.089072 2.131667 3.588879 9 H 1.084015 2.148708 2.761004 2.704603 2.973518 10 H 1.087290 2.144727 3.418298 3.956296 3.815372 11 H 3.956300 3.418294 2.144726 1.087290 2.753127 12 H 2.704569 2.760978 2.148700 1.084015 2.425066 13 H 3.676184 4.006030 3.545389 2.531752 1.086274 14 H 3.681659 3.512158 2.976085 2.539820 1.084177 15 H 2.531783 3.545432 4.006060 3.676151 2.146127 16 H 2.539728 2.976094 3.512259 3.681734 2.145077 6 7 8 9 10 6 C 0.000000 7 H 3.588869 0.000000 8 H 4.030365 2.426872 0.000000 9 H 2.425048 3.083344 3.832948 0.000000 10 H 2.753048 2.452043 4.269799 1.826093 0.000000 11 H 3.815429 4.269794 2.452053 3.753682 5.034723 12 H 2.973446 3.832924 3.083343 2.136245 3.753652 13 H 2.146130 4.928928 4.277318 3.308377 4.496850 14 H 2.145076 4.145198 3.344306 3.836731 4.465695 15 H 1.086275 4.277376 4.928994 2.379986 2.788617 16 H 1.084177 3.344298 4.145370 3.072378 2.738083 11 12 13 14 15 11 H 0.000000 12 H 1.826093 0.000000 13 H 2.788580 2.379995 0.000000 14 H 2.738277 3.072451 1.832211 0.000000 15 H 4.496828 3.308244 2.471890 3.076898 0.000000 16 H 4.465833 3.836690 3.076898 2.471917 1.832209 16 16 H 0.000000 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 0.446984 1.437058 0.489837 2 6 0 1.322514 0.703681 -0.290065 3 6 0 1.322622 -0.703526 -0.290044 4 6 0 0.447185 -1.437002 0.489863 5 6 0 -1.576596 -0.693062 -0.227405 6 6 0 -1.576702 0.692871 -0.227325 7 1 0 1.869912 1.213543 -1.081566 8 1 0 1.870124 -1.213328 -1.081513 9 1 0 0.126640 1.068153 1.457503 10 1 0 0.393757 2.517382 0.379079 11 1 0 0.394138 -2.517341 0.379165 12 1 0 0.126754 -1.068093 1.457498 13 1 0 -2.075302 -1.236128 0.570318 14 1 0 -1.473181 -1.235991 -1.160129 15 1 0 -2.075496 1.235762 0.570464 16 1 0 -1.473392 1.235925 -1.159987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405602 3.4582059 2.2557477 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9881313484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20582956. SCF Done: E(RB+HF-LYP) = -234.543896477 A.U. after 1 cycles Convg = 0.8875D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. 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= 19459733. 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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 69.11 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18529 -10.18528 -10.18096 -10.18037 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80029 -0.73933 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51485 -0.48500 -0.45843 -0.42158 Alpha occ. eigenvalues -- -0.40127 -0.39989 -0.36127 -0.35003 -0.33748 Alpha occ. eigenvalues -- -0.33508 -0.22107 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01962 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14391 0.14671 0.15217 0.17259 0.20355 Alpha virt. eigenvalues -- 0.20554 0.23972 0.25001 0.29351 0.32430 Alpha virt. eigenvalues -- 0.36490 0.43183 0.46602 0.50500 0.52392 Alpha virt. eigenvalues -- 0.55562 0.57711 0.58423 0.61578 0.62710 Alpha virt. eigenvalues -- 0.64308 0.65789 0.67240 0.67546 0.73024 Alpha virt. eigenvalues -- 0.74530 0.82100 0.85458 0.86438 0.86464 Alpha virt. eigenvalues -- 0.86722 0.88481 0.89385 0.93856 0.95409 Alpha virt. eigenvalues -- 0.96129 0.98969 1.00761 1.05967 1.07043 Alpha virt. eigenvalues -- 1.11173 1.16093 1.23226 1.28850 1.38690 Alpha virt. eigenvalues -- 1.39800 1.49547 1.52980 1.60932 1.61228 Alpha virt. eigenvalues -- 1.73959 1.76504 1.82986 1.92162 1.93230 Alpha virt. eigenvalues -- 1.96074 1.97572 1.99280 2.03555 2.05350 Alpha virt. eigenvalues -- 2.09036 2.13045 2.19541 2.19781 2.25201 Alpha virt. eigenvalues -- 2.27792 2.27839 2.43200 2.52865 2.57668 Alpha virt. eigenvalues -- 2.60466 2.60928 2.67149 2.70077 2.87025 Alpha virt. eigenvalues -- 3.05010 4.12020 4.22903 4.27924 4.28745 Alpha virt. eigenvalues -- 4.43252 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097619 0.564630 -0.043047 -0.030631 -0.014189 0.090520 2 C 0.564630 4.789054 0.546356 -0.043048 -0.022227 -0.013622 3 C -0.043047 0.546356 4.789044 0.564632 -0.013619 -0.022225 4 C -0.030631 -0.043048 0.564632 5.097610 0.090522 -0.014187 5 C -0.014189 -0.022227 -0.013619 0.090522 5.022944 0.570434 6 C 0.090520 -0.013622 -0.022225 -0.014187 0.570434 5.022954 7 H -0.059614 0.369507 -0.045303 0.006655 -0.000100 0.000600 8 H 0.006655 -0.045303 0.369507 -0.059614 0.000600 -0.000100 9 H 0.370658 -0.029604 -0.013401 0.005836 -0.006331 -0.013418 10 H 0.362280 -0.026903 0.005469 0.000390 0.000938 -0.004595 11 H 0.000390 0.005469 -0.026903 0.362279 -0.004594 0.000938 12 H 0.005837 -0.013402 -0.029604 0.370657 -0.013418 -0.006332 13 H 0.000867 0.000524 0.000308 -0.008618 0.376829 -0.038178 14 H 0.000601 0.000448 -0.002514 -0.007005 0.382183 -0.034305 15 H -0.008617 0.000308 0.000524 0.000867 -0.038178 0.376828 16 H -0.007006 -0.002515 0.000448 0.000601 -0.034304 0.382183 7 8 9 10 11 12 1 C -0.059614 0.006655 0.370658 0.362280 0.000390 0.005837 2 C 0.369507 -0.045303 -0.029604 -0.026903 0.005469 -0.013402 3 C -0.045303 0.369507 -0.013401 0.005469 -0.026903 -0.029604 4 C 0.006655 -0.059614 0.005836 0.000390 0.362279 0.370657 5 C -0.000100 0.000600 -0.006331 0.000938 -0.004594 -0.013418 6 C 0.000600 -0.000100 -0.013418 -0.004595 0.000938 -0.006332 7 H 0.617448 -0.008003 0.005452 -0.007311 -0.000159 -0.000012 8 H -0.008003 0.617447 -0.000012 -0.000159 -0.007311 0.005452 9 H 0.005452 -0.000012 0.564535 -0.043168 -0.000092 0.005136 10 H -0.007311 -0.000159 -0.043168 0.573335 -0.000007 -0.000092 11 H -0.000159 -0.007311 -0.000092 -0.000007 0.573336 -0.043168 12 H -0.000012 0.005452 0.005136 -0.000092 -0.043168 0.564538 13 H 0.000006 -0.000044 0.000433 -0.000025 0.000386 -0.002764 14 H -0.000006 0.000401 -0.000001 -0.000024 -0.000780 0.000917 15 H -0.000044 0.000006 -0.002764 0.000386 -0.000025 0.000433 16 H 0.000401 -0.000006 0.000917 -0.000781 -0.000024 -0.000001 13 14 15 16 1 C 0.000867 0.000601 -0.008617 -0.007006 2 C 0.000524 0.000448 0.000308 -0.002515 3 C 0.000308 -0.002514 0.000524 0.000448 4 C -0.008618 -0.007005 0.000867 0.000601 5 C 0.376829 0.382183 -0.038178 -0.034304 6 C -0.038178 -0.034305 0.376828 0.382183 7 H 0.000006 -0.000006 -0.000044 0.000401 8 H -0.000044 0.000401 0.000006 -0.000006 9 H 0.000433 -0.000001 -0.002764 0.000917 10 H -0.000025 -0.000024 0.000386 -0.000781 11 H 0.000386 -0.000780 -0.000025 -0.000024 12 H -0.002764 0.000917 0.000433 -0.000001 13 H 0.570621 -0.042364 -0.008118 0.004827 14 H -0.042364 0.553331 0.004827 -0.007938 15 H -0.008118 0.004827 0.570623 -0.042364 16 H 0.004827 -0.007938 -0.042364 0.553331 Mulliken atomic charges: 1 1 C -0.336951 2 C -0.079672 3 C -0.079672 4 C -0.336947 5 C -0.297487 6 C -0.297494 7 H 0.120484 8 H 0.120485 9 H 0.155823 10 H 0.140266 11 H 0.140264 12 H 0.155821 13 H 0.145311 14 H 0.152228 15 H 0.145309 16 H 0.152231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040862 2 C 0.040812 3 C 0.040813 4 C -0.040861 5 C 0.000052 6 C 0.000046 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.067021 2 C -0.060655 3 C -0.060631 4 C 0.067011 5 C -0.008407 6 C -0.008414 7 H 0.005086 8 H 0.005087 9 H -0.004434 10 H 0.002100 11 H 0.002099 12 H -0.004437 13 H 0.004385 14 H -0.005099 15 H 0.004380 16 H -0.005094 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064687 2 C -0.055568 3 C -0.055544 4 C 0.064673 5 C -0.009120 6 C -0.009127 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.1234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6426 YY= -35.6276 ZZ= -36.6975 XY= -0.0005 XZ= -2.5902 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9867 YY= 2.0283 ZZ= 0.9584 XY= -0.0005 XZ= -2.5902 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6423 YYY= -0.0003 ZZZ= 0.1712 XYY= -1.1183 XXY= -0.0002 XXZ= -1.8767 XZZ= -1.1834 YZZ= 0.0000 YYZ= -1.1647 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1540 YYYY= -313.5504 ZZZZ= -102.6251 XXXY= -0.0024 XXXZ= -16.8122 YYYX= -0.0022 YYYZ= -0.0020 ZZZX= -2.7321 ZZZY= 0.0002 XXYY= -122.2760 XXZZ= -82.8133 YYZZ= -71.9595 XXYZ= -0.0004 YYXZ= -4.1452 ZZXY= 0.0000 N-N= 2.239881313484D+02 E-N=-9.901011604045D+02 KE= 2.321601730025D+02 Exact polarizability: 76.058 -0.001 80.740 -6.787 -0.001 50.536 Approx polarizability: 130.545 -0.001 137.824 -12.378 -0.001 74.242 Full mass-weighted force constant matrix: Low frequencies --- -524.7883 -8.0696 -0.0011 -0.0005 0.0009 9.0927 Low frequencies --- 19.3282 135.8129 203.8495 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9441961 3.0765483 0.8393414 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.7879 135.7590 203.8370 Red. masses -- 8.2421 2.1652 3.9546 Frc consts -- 1.3374 0.0235 0.0968 IR Inten -- 5.8123 0.7227 0.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 2 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 3 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 4 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 5 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 6 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 7 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 8 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 9 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 10 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 11 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 12 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 13 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 14 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 15 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 16 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 4 5 6 A A A Frequencies -- 284.4885 377.2758 404.6813 Red. masses -- 2.7218 2.5726 2.8908 Frc consts -- 0.1298 0.2157 0.2789 IR Inten -- 0.3304 0.1093 2.3338 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.16 0.02 0.22 -0.03 -0.04 -0.04 -0.02 2 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 0.02 -0.06 0.05 3 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 -0.02 -0.06 -0.05 4 6 0.05 0.04 0.16 0.02 -0.22 -0.03 0.04 -0.04 0.02 5 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 0.10 0.07 6 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 0.10 -0.07 7 1 -0.37 0.03 -0.22 -0.15 -0.12 -0.06 0.15 -0.02 0.16 8 1 -0.37 -0.03 -0.22 -0.15 0.12 -0.06 -0.15 -0.02 -0.16 9 1 0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 -0.09 -0.13 10 1 0.03 -0.03 0.28 0.06 0.20 -0.33 0.12 -0.02 0.07 11 1 0.03 0.03 0.28 0.06 -0.20 -0.33 -0.12 -0.02 -0.07 12 1 0.14 0.14 0.15 0.00 -0.47 0.06 0.29 -0.09 0.13 13 1 -0.01 0.00 -0.14 0.04 0.01 -0.01 0.31 0.04 0.06 14 1 0.27 -0.01 -0.05 0.11 0.01 0.01 0.35 0.08 0.09 15 1 -0.01 0.00 -0.14 0.04 -0.01 -0.01 -0.31 0.04 -0.06 16 1 0.27 0.01 -0.05 0.11 -0.01 0.01 -0.35 0.08 -0.09 7 8 9 A A A Frequencies -- 490.3984 591.2117 624.0092 Red. masses -- 2.5098 2.0018 1.0935 Frc consts -- 0.3556 0.4122 0.2509 IR Inten -- 0.6210 0.0136 1.6065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 2 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 3 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 4 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 5 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 6 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 7 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 8 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 9 1 -0.31 0.09 -0.14 -0.08 0.48 0.21 -0.02 -0.02 0.00 10 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 11 1 -0.06 0.03 0.09 -0.12 0.04 0.33 0.02 -0.01 0.06 12 1 0.31 0.09 0.14 0.08 0.48 -0.21 -0.02 0.02 0.00 13 1 -0.08 -0.06 -0.07 0.02 0.01 0.02 0.44 0.06 0.24 14 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 15 1 0.08 -0.06 0.07 -0.02 0.01 -0.02 0.44 -0.06 0.24 16 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 10 11 12 A A A Frequencies -- 696.7406 782.4495 815.2069 Red. masses -- 1.2074 1.5042 1.1177 Frc consts -- 0.3453 0.5426 0.4376 IR Inten -- 24.2298 0.5167 0.1700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 -0.04 0.02 0.00 0.01 0.02 2 6 0.07 0.00 0.04 0.12 0.03 0.06 0.02 -0.03 -0.01 3 6 0.07 0.00 0.04 -0.12 0.03 -0.06 0.02 0.03 -0.01 4 6 0.00 0.04 0.01 -0.01 -0.04 -0.02 0.00 -0.01 0.02 5 6 -0.02 0.00 -0.02 0.04 0.01 0.01 -0.02 -0.04 -0.02 6 6 -0.02 0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.04 -0.02 7 1 -0.37 -0.05 -0.29 -0.12 -0.02 -0.14 0.03 -0.02 -0.01 8 1 -0.37 0.05 -0.29 0.12 -0.02 0.14 0.03 0.02 -0.01 9 1 0.19 0.11 0.14 0.30 0.13 0.19 0.31 0.15 0.19 10 1 -0.32 -0.09 -0.28 -0.42 -0.10 -0.31 0.27 0.04 0.06 11 1 -0.32 0.09 -0.28 0.42 -0.10 0.31 0.27 -0.04 0.06 12 1 0.19 -0.11 0.14 -0.30 0.13 -0.19 0.31 -0.15 0.19 13 1 0.02 -0.01 0.00 0.10 0.01 0.05 -0.34 0.14 -0.09 14 1 -0.02 0.00 -0.01 0.02 -0.01 0.03 -0.33 -0.05 -0.06 15 1 0.02 0.01 0.00 -0.10 0.01 -0.05 -0.34 -0.14 -0.09 16 1 -0.02 0.00 -0.01 -0.02 -0.01 -0.03 -0.33 0.05 -0.06 13 14 15 A A A Frequencies -- 855.2200 910.2193 951.6259 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4437 0.5629 0.7340 IR Inten -- 0.2475 13.7645 17.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 2 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 3 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 4 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 5 6 -0.01 -0.01 0.02 -0.07 0.01 -0.02 0.02 -0.01 0.01 6 6 -0.01 0.01 0.02 0.07 0.01 0.02 0.02 0.01 0.01 7 1 0.00 -0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 8 1 0.00 0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 9 1 0.07 0.03 0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 10 1 0.08 0.01 0.03 0.27 0.04 0.16 -0.08 0.13 0.42 11 1 0.08 -0.01 0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 12 1 0.07 -0.03 0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 13 1 0.12 -0.43 -0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 14 1 -0.08 0.43 -0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 15 1 0.12 0.43 -0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 16 1 -0.08 -0.43 -0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 16 17 18 A A A Frequencies -- 971.4884 984.5062 992.4869 Red. masses -- 1.2871 1.3182 1.1324 Frc consts -- 0.7157 0.7528 0.6572 IR Inten -- 0.1535 2.8365 1.9597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.03 -0.01 -0.02 2 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 3 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 4 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.03 -0.01 0.02 5 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 0.00 -0.04 6 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 0.00 0.04 7 1 -0.30 -0.07 -0.16 0.25 0.04 0.18 0.12 0.00 0.07 8 1 -0.30 0.07 -0.16 -0.25 0.04 -0.18 -0.12 0.00 -0.07 9 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 10 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 11 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.14 0.01 -0.05 12 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 13 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.30 0.05 0.16 14 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 15 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.30 0.05 -0.16 16 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 19 20 21 A A A Frequencies -- 1010.8847 1016.7754 1110.3262 Red. masses -- 1.1860 1.1252 1.6494 Frc consts -- 0.7141 0.6853 1.1980 IR Inten -- 27.9315 5.3697 1.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 2 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 3 6 -0.01 0.01 -0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 4 6 0.06 0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 5 6 0.05 0.00 0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 6 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 7 1 -0.08 0.07 -0.01 0.39 0.08 0.31 -0.16 0.55 0.04 8 1 -0.08 -0.07 -0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 9 1 -0.45 0.02 -0.13 0.34 0.11 0.18 -0.18 0.25 0.10 10 1 -0.09 -0.06 -0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 11 1 -0.09 0.06 -0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 12 1 -0.45 -0.02 -0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 13 1 -0.28 0.09 -0.11 -0.22 0.02 -0.10 0.08 -0.04 0.03 14 1 -0.30 0.13 -0.09 0.13 0.02 0.03 0.05 -0.04 0.02 15 1 -0.28 -0.09 -0.11 0.22 0.02 0.10 0.08 0.04 0.03 16 1 -0.30 -0.13 -0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 22 23 24 A A A Frequencies -- 1114.5975 1255.4449 1260.5702 Red. masses -- 1.5297 1.4108 1.7932 Frc consts -- 1.1197 1.3102 1.6788 IR Inten -- 0.5002 0.0406 0.1184 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 2 6 0.02 0.08 -0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 3 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 4 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 5 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 6 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 7 1 -0.12 0.32 0.02 0.06 -0.09 -0.05 -0.09 0.26 0.15 8 1 0.12 0.32 -0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 9 1 -0.22 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 10 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 11 1 -0.38 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 12 1 0.22 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 13 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 14 1 0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 15 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 16 1 -0.01 0.00 0.00 0.09 0.45 0.15 0.00 -0.37 -0.10 25 26 27 A A A Frequencies -- 1281.3972 1326.9712 1454.9241 Red. masses -- 1.4702 1.5035 1.2176 Frc consts -- 1.4224 1.5598 1.5185 IR Inten -- 0.2761 1.5209 0.8206 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 2 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 3 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 4 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 5 6 -0.01 0.00 0.02 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.02 0.01 0.09 0.00 0.00 0.00 0.00 7 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 8 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 9 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 10 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 11 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 12 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 13 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 14 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 15 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 16 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4384 1514.3010 1567.9803 Red. masses -- 1.1082 1.6329 1.4342 Frc consts -- 1.4544 2.2061 2.0775 IR Inten -- 1.1770 6.8627 2.5600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.03 -0.05 -0.04 2 6 0.00 0.00 0.00 -0.02 0.16 0.01 -0.02 0.05 0.02 3 6 0.00 0.00 0.00 -0.02 -0.16 0.01 -0.02 -0.05 0.02 4 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 0.05 -0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 0.01 7 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 0.04 -0.06 -0.01 8 1 0.00 -0.01 0.00 0.15 0.22 -0.13 0.04 0.06 -0.01 9 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 -0.03 0.32 0.09 10 1 0.00 0.00 0.00 0.27 -0.05 -0.41 -0.10 -0.02 0.25 11 1 0.00 0.00 0.00 0.27 0.05 -0.41 -0.10 0.02 0.25 12 1 0.01 0.00 0.00 0.08 0.30 -0.05 -0.03 -0.32 0.09 13 1 -0.02 -0.38 -0.31 -0.03 -0.11 -0.10 -0.03 -0.27 -0.27 14 1 -0.19 -0.40 0.24 -0.09 -0.11 0.06 -0.18 -0.27 0.20 15 1 0.02 -0.38 0.31 -0.03 0.11 -0.10 -0.03 0.27 -0.27 16 1 0.19 -0.40 -0.24 -0.09 0.11 0.06 -0.18 0.27 0.20 31 32 33 A A A Frequencies -- 1613.5437 1617.3978 3153.0043 Red. masses -- 2.4795 2.3674 1.0815 Frc consts -- 3.8035 3.6488 6.3349 IR Inten -- 1.3585 0.6241 4.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.06 -0.10 0.10 0.10 0.00 -0.01 0.00 2 6 0.06 -0.16 -0.04 0.11 -0.10 -0.11 0.03 0.03 -0.04 3 6 0.06 0.16 -0.04 -0.11 -0.10 0.11 -0.03 0.03 0.04 4 6 -0.06 -0.09 0.06 0.10 0.10 -0.10 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.14 0.05 -0.09 0.37 0.04 -0.34 -0.31 0.49 8 1 -0.10 -0.14 0.05 0.09 0.37 -0.04 0.34 -0.31 -0.49 9 1 0.06 -0.36 -0.07 0.06 -0.38 -0.03 -0.02 -0.03 0.06 10 1 0.07 0.07 -0.22 0.16 0.08 -0.33 -0.01 0.20 -0.02 11 1 0.07 -0.07 -0.22 -0.16 0.08 0.33 0.01 0.20 0.02 12 1 0.06 0.36 -0.07 -0.06 -0.38 0.03 0.02 -0.03 -0.06 13 1 0.04 -0.21 -0.23 -0.01 0.00 -0.01 -0.02 -0.02 0.03 14 1 -0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 15 1 0.04 0.21 -0.23 0.01 0.00 0.01 0.02 -0.02 -0.03 16 1 -0.11 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 34 35 36 A A A Frequencies -- 3162.3459 3163.3199 3170.5787 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2069 6.2763 6.2884 IR Inten -- 3.0082 23.1813 26.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 2 6 -0.01 0.00 0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 3 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 4 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 5 6 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 6 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.05 0.05 -0.07 -0.19 -0.18 0.28 0.09 0.08 -0.12 8 1 -0.05 0.05 0.08 -0.19 0.18 0.28 -0.09 0.07 0.12 9 1 -0.04 -0.05 0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 10 1 -0.01 0.15 -0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 11 1 0.01 0.15 0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 12 1 0.04 -0.05 -0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 13 1 -0.24 -0.27 0.41 0.04 0.04 -0.06 0.08 0.09 -0.13 14 1 0.05 -0.19 -0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 15 1 0.24 -0.27 -0.41 0.03 -0.04 -0.06 -0.08 0.09 0.13 16 1 -0.05 -0.19 0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 37 38 39 A A A Frequencies -- 3174.5749 3177.6719 3239.2394 Red. masses -- 1.0665 1.0832 1.1144 Frc consts -- 6.3325 6.4441 6.8892 IR Inten -- 10.5523 7.6833 1.0459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 2 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 5 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 6 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 7 1 0.10 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 8 1 0.10 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 9 1 -0.01 -0.01 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 10 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 11 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 12 1 -0.01 0.01 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 13 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 14 1 -0.05 0.20 0.36 -0.01 0.05 0.09 0.06 -0.27 -0.46 15 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 16 1 -0.05 -0.20 0.36 -0.01 -0.05 0.09 -0.06 -0.27 0.46 40 41 42 A A A Frequencies -- 3244.8983 3247.3540 3263.5755 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9134 6.9217 7.0082 IR Inten -- 8.1710 15.9664 22.2535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 5 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 6 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 7 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 8 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 0.17 0.19 -0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 10 1 -0.03 0.43 -0.04 0.02 -0.38 0.03 0.00 0.05 0.00 11 1 -0.03 -0.43 -0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 12 1 0.17 -0.19 -0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 13 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 14 1 -0.01 0.04 0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 15 1 -0.02 0.02 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 16 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 415.78532 521.87211 800.06343 X 0.99977 -0.00002 -0.02154 Y 0.00002 1.00000 0.00000 Z 0.02154 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16597 0.10826 Rotational constants (GHZ): 4.34056 3.45821 2.25575 1 imaginary frequencies ignored. Zero-point vibrational energy 369082.2 (Joules/Mol) 88.21275 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.33 293.28 409.32 542.82 582.25 (Kelvin) 705.57 850.62 897.81 1002.45 1125.77 1172.90 1230.47 1309.60 1369.18 1397.75 1416.48 1427.97 1454.44 1462.91 1597.51 1603.66 1806.30 1813.68 1843.64 1909.21 2093.31 2147.28 2178.74 2255.97 2321.53 2327.07 4536.46 4549.90 4551.31 4561.75 4567.50 4571.96 4660.54 4668.68 4672.21 4695.55 Zero-point correction= 0.140576 (Hartree/Particle) Thermal correction to Energy= 0.146993 Thermal correction to Enthalpy= 0.147938 Thermal correction to Gibbs Free Energy= 0.111009 Sum of electronic and zero-point Energies= -234.403321 Sum of electronic and thermal Energies= -234.396903 Sum of electronic and thermal Enthalpies= -234.395959 Sum of electronic and thermal Free Energies= -234.432887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.240 24.804 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.462 18.842 11.939 Vibration 1 0.614 1.918 2.863 Vibration 2 0.640 1.834 2.098 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.869626D-51 -51.060667 -117.571531 Total V=0 0.397792D+14 13.599656 31.314366 Vib (Bot) 0.199485D-63 -63.700090 -146.674877 Vib (Bot) 1 0.149946D+01 0.175934 0.405104 Vib (Bot) 2 0.976763D+00 -0.010211 -0.023512 Vib (Bot) 3 0.674205D+00 -0.171208 -0.394220 Vib (Bot) 4 0.480151D+00 -0.318623 -0.733656 Vib (Bot) 5 0.438922D+00 -0.357613 -0.823433 Vib (Bot) 6 0.337987D+00 -0.471100 -1.084747 Vib (Bot) 7 0.254846D+00 -0.593723 -1.367097 Vib (V=0) 0.912502D+01 0.960234 2.211020 Vib (V=0) 1 0.208063D+01 0.318194 0.732668 Vib (V=0) 2 0.159730D+01 0.203386 0.468314 Vib (V=0) 3 0.133938D+01 0.126903 0.292204 Vib (V=0) 4 0.119321D+01 0.076718 0.176650 Vib (V=0) 5 0.116532D+01 0.066446 0.152997 Vib (V=0) 6 0.110352D+01 0.042780 0.098504 Vib (V=0) 7 0.106120D+01 0.025798 0.059401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149151D+06 5.173625 11.912712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024909 0.000033271 -0.000005662 2 6 0.000004881 -0.000036528 0.000028694 3 6 -0.000029749 -0.000036027 0.000007136 4 6 0.000016907 0.000032699 0.000019267 5 6 0.000004497 0.000001682 -0.000023459 6 6 0.000018544 0.000003222 -0.000012372 7 1 -0.000010688 0.000001569 0.000004630 8 1 0.000000912 0.000002310 0.000011563 9 1 -0.000001515 -0.000004432 -0.000009441 10 1 -0.000008854 -0.000015751 -0.000007236 11 1 0.000010776 -0.000014175 0.000004411 12 1 0.000009848 -0.000003968 -0.000003107 13 1 0.000005244 0.000009727 -0.000007835 14 1 0.000002809 0.000008131 0.000002809 15 1 0.000003945 0.000008230 -0.000007839 16 1 -0.000002648 0.000010042 -0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036528 RMS 0.000014951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041225 RMS 0.000011619 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03348 0.00165 0.00713 0.01127 0.01503 Eigenvalues --- 0.01734 0.01973 0.02217 0.02534 0.02567 Eigenvalues --- 0.02961 0.02973 0.03371 0.04376 0.04882 Eigenvalues --- 0.04981 0.05175 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06485 0.07456 0.09197 0.12112 Eigenvalues --- 0.12624 0.14235 0.16779 0.35303 0.35393 Eigenvalues --- 0.35950 0.35981 0.36011 0.36034 0.36206 Eigenvalues --- 0.36655 0.36690 0.36738 0.37582 0.46118 Eigenvalues --- 0.46325 0.503381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08027 0.58135 -0.00346 -0.00076 0.08703 R6 R7 R8 R9 R10 1 0.00082 -0.08027 0.00082 0.58136 -0.00076 R11 R12 R13 R14 R15 1 -0.00346 -0.10803 -0.00008 -0.00007 -0.00008 R16 A1 A2 A3 A4 1 -0.00008 -0.03591 0.03040 0.02091 -0.11815 A5 A6 A7 A8 A9 1 -0.00719 0.01747 0.03881 -0.00676 -0.02575 A10 A11 A12 A13 A14 1 0.03882 -0.02575 -0.00676 -0.03591 0.02091 A15 A16 A17 A18 A19 1 0.03040 -0.00718 -0.11815 0.01748 -0.01217 A20 A21 A22 A23 A24 1 -0.07672 -0.08594 0.03945 0.02666 0.00739 A25 A26 A27 A28 A29 1 -0.01218 -0.07670 -0.08596 0.03945 0.02666 A30 D1 D2 D3 D4 1 0.00739 -0.02263 0.00437 -0.17710 -0.15011 D5 D6 D7 D8 D9 1 0.00233 0.02933 -0.01677 -0.00895 -0.00616 D10 D11 D12 D13 D14 1 -0.02396 -0.01613 -0.01334 -0.01348 -0.00566 D15 D16 D17 D18 D19 1 -0.00286 0.00001 0.02921 -0.02920 0.00001 D20 D21 D22 D23 D24 1 0.02261 -0.00233 0.17710 -0.00438 -0.02932 D25 D26 D27 D28 D29 1 0.15010 0.01676 0.00894 0.00614 0.01347 D30 D31 D32 D33 D34 1 0.00565 0.00285 0.02395 0.01613 0.01333 D35 D36 D37 D38 D39 1 0.00001 0.08508 -0.10304 -0.08509 -0.00001 D40 D41 D42 D43 1 -0.18813 0.10303 0.18811 -0.00002 Angle between quadratic step and forces= 53.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036148 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 0.00004 0.00000 0.00013 0.00013 2.61358 R2 4.29406 0.00004 0.00000 0.00000 0.00000 4.29406 R3 2.04849 0.00001 0.00000 0.00003 0.00003 2.04852 R4 2.05468 0.00001 0.00000 0.00003 0.00003 2.05471 R5 2.65924 0.00001 0.00000 -0.00004 -0.00004 2.65920 R6 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R7 2.61345 0.00004 0.00000 0.00013 0.00013 2.61359 R8 2.05805 0.00001 0.00000 0.00004 0.00004 2.05809 R9 4.29413 0.00003 0.00000 -0.00009 -0.00009 4.29405 R10 2.05468 0.00001 0.00000 0.00003 0.00003 2.05471 R11 2.04849 0.00001 0.00000 0.00003 0.00003 2.04852 R12 2.61903 0.00001 0.00000 0.00007 0.00007 2.61911 R13 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R14 2.04880 0.00001 0.00000 0.00003 0.00003 2.04882 R15 2.05276 0.00001 0.00000 0.00002 0.00002 2.05278 R16 2.04880 0.00001 0.00000 0.00003 0.00003 2.04882 A1 1.78458 0.00002 0.00000 0.00043 0.00043 1.78500 A2 2.10600 0.00000 0.00000 -0.00008 -0.00008 2.10592 A3 2.09490 0.00000 0.00000 -0.00005 -0.00005 2.09485 A4 1.47776 -0.00002 0.00000 -0.00019 -0.00019 1.47757 A5 1.82312 0.00001 0.00000 0.00032 0.00032 1.82344 A6 1.99830 0.00000 0.00000 -0.00014 -0.00014 1.99816 A7 2.12978 0.00000 0.00000 0.00008 0.00008 2.12987 A8 2.07121 0.00000 0.00000 -0.00006 -0.00006 2.07115 A9 2.05797 0.00000 0.00000 -0.00005 -0.00005 2.05793 A10 2.12977 0.00000 0.00000 0.00009 0.00009 2.12987 A11 2.05798 0.00000 0.00000 -0.00005 -0.00005 2.05793 A12 2.07121 0.00000 0.00000 -0.00006 -0.00006 2.07115 A13 1.78454 0.00002 0.00000 0.00046 0.00046 1.78500 A14 2.09490 0.00000 0.00000 -0.00005 -0.00005 2.09485 A15 2.10600 0.00000 0.00000 -0.00008 -0.00008 2.10592 A16 1.82317 0.00001 0.00000 0.00027 0.00027 1.82344 A17 1.47775 -0.00002 0.00000 -0.00017 -0.00017 1.47758 A18 1.99830 0.00000 0.00000 -0.00014 -0.00014 1.99816 A19 1.90439 0.00000 0.00000 0.00006 0.00006 1.90445 A20 1.58420 0.00001 0.00000 0.00023 0.00023 1.58443 A21 1.59345 0.00000 0.00000 0.00009 0.00009 1.59354 A22 2.09423 0.00000 0.00000 -0.00007 -0.00007 2.09416 A23 2.09536 -0.00001 0.00000 -0.00005 -0.00005 2.09531 A24 2.01000 0.00000 0.00000 -0.00005 -0.00005 2.00995 A25 1.90440 0.00000 0.00000 0.00005 0.00005 1.90445 A26 1.58427 0.00000 0.00000 0.00017 0.00017 1.58444 A27 1.59339 0.00000 0.00000 0.00015 0.00015 1.59354 A28 2.09422 0.00000 0.00000 -0.00007 -0.00007 2.09416 A29 2.09536 -0.00001 0.00000 -0.00005 -0.00005 2.09531 A30 2.00999 0.00000 0.00000 -0.00004 -0.00004 2.00995 D1 -1.01100 0.00002 0.00000 0.00053 0.00053 -1.01048 D2 1.89089 0.00001 0.00000 0.00043 0.00043 1.89132 D3 0.57800 0.00001 0.00000 0.00054 0.00054 0.57854 D4 -2.80329 0.00001 0.00000 0.00044 0.00044 -2.80285 D5 -3.01587 -0.00001 0.00000 -0.00017 -0.00017 -3.01604 D6 -0.11397 -0.00001 0.00000 -0.00027 -0.00027 -0.11424 D7 0.86371 -0.00001 0.00000 -0.00035 -0.00035 0.86335 D8 2.99751 -0.00001 0.00000 -0.00034 -0.00034 2.99717 D9 -1.27518 -0.00001 0.00000 -0.00037 -0.00037 -1.27556 D10 -1.23521 -0.00001 0.00000 -0.00024 -0.00024 -1.23545 D11 0.89859 0.00000 0.00000 -0.00023 -0.00023 0.89836 D12 2.90908 0.00000 0.00000 -0.00026 -0.00026 2.90882 D13 3.05915 0.00000 0.00000 -0.00006 -0.00006 3.05909 D14 -1.09023 0.00000 0.00000 -0.00005 -0.00005 -1.09028 D15 0.92026 0.00000 0.00000 -0.00008 -0.00008 0.92018 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 2.90366 -0.00001 0.00000 -0.00013 -0.00013 2.90353 D18 -2.90361 0.00001 0.00000 0.00008 0.00008 -2.90353 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 1.01099 -0.00002 0.00000 -0.00051 -0.00051 1.01048 D21 3.01590 0.00001 0.00000 0.00014 0.00014 3.01604 D22 -0.57797 -0.00001 0.00000 -0.00057 -0.00057 -0.57854 D23 -1.89092 -0.00001 0.00000 -0.00040 -0.00040 -1.89132 D24 0.11399 0.00001 0.00000 0.00025 0.00025 0.11424 D25 2.80331 -0.00001 0.00000 -0.00046 -0.00046 2.80285 D26 -0.86386 0.00001 0.00000 0.00049 0.00049 -0.86337 D27 -2.99764 0.00001 0.00000 0.00046 0.00046 -2.99718 D28 1.27505 0.00001 0.00000 0.00050 0.00050 1.27554 D29 -3.05931 0.00000 0.00000 0.00021 0.00021 -3.05910 D30 1.09009 0.00000 0.00000 0.00018 0.00018 1.09027 D31 -0.92041 0.00000 0.00000 0.00021 0.00021 -0.92019 D32 1.23505 0.00001 0.00000 0.00039 0.00039 1.23544 D33 -0.89874 0.00000 0.00000 0.00036 0.00036 -0.89838 D34 -2.90923 0.00000 0.00000 0.00039 0.00039 -2.90884 D35 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D36 -1.78890 -0.00001 0.00000 -0.00029 -0.00029 -1.78919 D37 1.80107 0.00000 0.00000 0.00011 0.00011 1.80118 D38 1.78898 0.00001 0.00000 0.00022 0.00022 1.78921 D39 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D40 -2.69322 0.00001 0.00000 0.00041 0.00041 -2.69280 D41 -1.80096 0.00000 0.00000 -0.00021 -0.00021 -1.80117 D42 2.69324 -0.00001 0.00000 -0.00043 -0.00043 2.69281 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-7.525721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2723 -DE/DX = 0.0 ! ! R3 R(1,9) 1.084 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,4) 1.383 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2724 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R11 R(4,12) 1.084 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3859 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.2486 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.6652 -DE/DX = 0.0 ! ! A3 A(2,1,10) 120.0288 -DE/DX = 0.0 ! ! A4 A(6,1,9) 84.6695 -DE/DX = 0.0 ! ! A5 A(6,1,10) 104.4571 -DE/DX = 0.0 ! ! A6 A(9,1,10) 114.4941 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0275 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.6713 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9132 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.027 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.9133 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.6718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 102.2469 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.029 -DE/DX = 0.0 ! ! A15 A(3,4,12) 120.6647 -DE/DX = 0.0 ! ! A16 A(5,4,11) 104.4601 -DE/DX = 0.0 ! ! A17 A(5,4,12) 84.6686 -DE/DX = 0.0 ! ! A18 A(11,4,12) 114.4942 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.1133 -DE/DX = 0.0 ! ! A20 A(4,5,13) 90.768 -DE/DX = 0.0 ! ! A21 A(4,5,14) 91.2982 -DE/DX = 0.0 ! ! A22 A(6,5,13) 119.9905 -DE/DX = 0.0 ! ! A23 A(6,5,14) 120.0551 -DE/DX = 0.0 ! ! A24 A(13,5,14) 115.1644 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.1141 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.7717 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.2948 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.9901 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.0552 -DE/DX = 0.0 ! ! A30 A(15,6,16) 115.1642 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.9263 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 108.3402 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 33.1168 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -160.6167 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -172.7965 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -6.53 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 49.4867 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 171.7446 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -73.0626 -DE/DX = 0.0 ! ! D10 D(9,1,6,5) -70.7724 -DE/DX = 0.0 ! ! D11 D(9,1,6,15) 51.4855 -DE/DX = 0.0 ! ! D12 D(9,1,6,16) 166.6783 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) 175.2762 -DE/DX = 0.0 ! ! D14 D(10,1,6,15) -62.4658 -DE/DX = 0.0 ! ! D15 D(10,1,6,16) 52.7269 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 166.3677 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -166.3646 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0018 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 57.9255 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 172.7983 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -33.1154 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -108.3415 -DE/DX = 0.0 ! ! D24 D(8,3,4,11) 6.5312 -DE/DX = 0.0 ! ! D25 D(8,3,4,12) 160.6176 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -49.4955 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) -171.7522 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 73.0549 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -175.2858 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 62.4575 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) -52.7354 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 70.7629 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -51.4937 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -166.6867 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.005 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) -102.4964 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 103.1937 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) 102.5013 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) -0.0001 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) -154.31 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) -103.1875 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) 154.3112 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 22 18:10:32 2009.