Entering Link 1 = C:\G03W\l1.exe PID= 380. 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: IA32W-G03RevE.01 11-Sep-2007 04-Nov-2010 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\antia.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.78128 -0.87911 -0.44336 H -3.14543 -1.69938 -0.70367 H -4.84443 -0.99045 -0.49034 C -3.24008 0.30079 -0.05415 H -3.87592 1.12106 0.20616 C -1.70993 0.46103 0.01347 H -1.25237 -0.1717 -0.7181 H -1.44899 1.47997 -0.18294 C -1.21388 0.06543 1.41669 H -1.47482 -0.95351 1.61311 H -1.67143 0.69817 2.14826 C 0.31627 0.22567 1.48431 H 0.80345 0.96747 0.88659 C 1.04577 -0.57286 2.30087 H 0.55859 -1.31467 2.89859 H 2.10892 -0.46153 2.34785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781279 -0.879113 -0.443360 2 1 0 -3.145432 -1.699379 -0.703674 3 1 0 -4.844433 -0.990447 -0.490343 4 6 0 -3.240076 0.300795 -0.054152 5 1 0 -3.875923 1.121060 0.206163 6 6 0 -1.709928 0.461032 0.013470 7 1 0 -1.252375 -0.171705 -0.718096 8 1 0 -1.448987 1.479968 -0.182944 9 6 0 -1.213875 0.065429 1.416692 10 1 0 -1.474816 -0.953508 1.613106 11 1 0 -1.671429 0.698165 2.148258 12 6 0 0.316272 0.225665 1.484314 13 1 0 0.803451 0.967475 0.886588 14 6 0 1.045770 -0.572859 2.300867 15 1 0 0.558592 -1.314670 2.898591 16 1 0 2.108925 -0.461526 2.347851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.091012 2.952076 3.972428 2.732978 3.471114 11 H 3.695370 4.006797 4.458877 2.732978 2.968226 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.118436 5.023416 6.134166 4.204707 4.731078 14 C 5.561023 5.278493 6.531442 4.967682 5.610723 15 H 5.494800 5.181130 6.386132 5.075263 5.731219 16 H 6.531442 6.200996 7.528897 5.912915 6.550558 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203141 4.619116 2.691159 2.432624 16 H 4.569911 4.558768 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 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 2.664257 0.733299 -0.231143 2 1 0 2.240018 1.316540 -1.021555 3 1 0 3.621450 0.992584 0.170669 4 6 0 1.989248 -0.333796 0.261035 5 1 0 2.413487 -0.917037 1.051446 6 6 0 0.611606 -0.706972 -0.317274 7 1 0 0.567269 -0.419454 -1.346967 8 1 0 0.464771 -1.763681 -0.235385 9 6 0 -0.490892 0.026913 0.468545 10 1 0 -0.344057 1.083622 0.386656 11 1 0 -0.446555 -0.260605 1.498238 12 6 0 -1.868534 -0.346263 -0.109764 13 1 0 -2.018758 -1.306729 -0.556797 14 6 0 -2.890595 0.541812 -0.052489 15 1 0 -2.740372 1.502279 0.394542 16 1 0 -3.847789 0.282527 -0.454301 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841490 1.4586866 1.3853682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7185234944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.681659113 A.U. after 11 cycles Convg = 0.9800D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223814 0.400233 0.394131 0.527474 -0.039437 -0.091023 2 H 0.400233 0.462560 -0.018842 -0.054204 0.001972 -0.001889 3 H 0.394131 -0.018842 0.462772 -0.050365 -0.001320 0.002508 4 C 0.527474 -0.054204 -0.050365 5.291941 0.399552 0.283508 5 H -0.039437 0.001972 -0.001320 0.399552 0.444393 -0.030872 6 C -0.091023 -0.001889 0.002508 0.283508 -0.030872 5.457923 7 H -0.000174 0.001504 0.000046 -0.043122 0.001566 0.392051 8 H 0.002642 0.000056 -0.000053 -0.042491 -0.001246 0.387316 9 C -0.000113 0.000276 -0.000052 -0.089877 0.001058 0.232141 10 H 0.002509 0.000353 -0.000016 -0.000557 0.000080 -0.043245 11 H 0.000352 0.000004 -0.000002 0.000069 0.000381 -0.047074 12 C -0.000016 -0.000009 0.000001 0.005152 -0.000039 -0.080282 13 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.002087 14 C -0.000001 0.000000 0.000000 -0.000083 0.000000 0.002976 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 7 8 9 10 11 12 1 C -0.000174 0.002642 -0.000113 0.002509 0.000352 -0.000016 2 H 0.001504 0.000056 0.000276 0.000353 0.000004 -0.000009 3 H 0.000046 -0.000053 -0.000052 -0.000016 -0.000002 0.000001 4 C -0.043122 -0.042491 -0.089877 -0.000557 0.000069 0.005152 5 H 0.001566 -0.001246 0.001058 0.000080 0.000381 -0.000039 6 C 0.392051 0.387316 0.232141 -0.043245 -0.047074 -0.080282 7 H 0.480946 -0.022526 -0.045451 -0.001105 0.003128 0.000229 8 H -0.022526 0.502607 -0.047203 0.003102 -0.001351 -0.000935 9 C -0.045451 -0.047203 5.460598 0.389826 0.384160 0.265628 10 H -0.001105 0.003102 0.389826 0.478562 -0.021206 -0.044287 11 H 0.003128 -0.001351 0.384160 -0.021206 0.496566 -0.046733 12 C 0.000229 -0.000935 0.265628 -0.044287 -0.046733 5.296269 13 H 0.000551 0.001786 -0.032535 0.001706 0.001131 0.397852 14 C 0.000154 0.000056 -0.083557 -0.000200 -0.001319 0.538818 15 H 0.000008 0.000001 -0.001490 0.001569 0.000265 -0.054072 16 H -0.000003 0.000001 0.002622 0.000064 -0.000060 -0.051075 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000005 -0.000083 -0.000001 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002087 0.002976 0.000020 -0.000072 7 H 0.000551 0.000154 0.000008 -0.000003 8 H 0.001786 0.000056 0.000001 0.000001 9 C -0.032535 -0.083557 -0.001490 0.002622 10 H 0.001706 -0.000200 0.001569 0.000064 11 H 0.001131 -0.001319 0.000265 -0.000060 12 C 0.397852 0.538818 -0.054072 -0.051075 13 H 0.447373 -0.038811 0.001982 -0.001310 14 C -0.038811 5.214032 0.400202 0.393769 15 H 0.001982 0.400202 0.462622 -0.018981 16 H -0.001310 0.393769 -0.018981 0.465504 Mulliken atomic charges: 1 1 C -0.420391 2 H 0.207986 3 H 0.211194 4 C -0.226991 5 H 0.223911 6 C -0.461900 7 H 0.232199 8 H 0.218239 9 C -0.436031 10 H 0.232845 11 H 0.231689 12 C -0.226500 13 H 0.222369 14 C -0.426037 15 H 0.207875 16 H 0.209543 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001211 2 H 0.000000 3 H 0.000000 4 C -0.003080 5 H 0.000000 6 C -0.011462 7 H 0.000000 8 H 0.000000 9 C 0.028503 10 H 0.000000 11 H 0.000000 12 C -0.004132 13 H 0.000000 14 C -0.008619 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5690 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1108 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2876 XXXZ= 38.3796 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0819 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185234944D+02 E-N=-9.635235416351D+02 KE= 2.311249774808D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014760626 0.049859393 0.016608439 2 1 -0.002302135 -0.004073877 -0.002631622 3 1 -0.001424233 -0.005676567 -0.000601421 4 6 -0.000844496 -0.048994335 -0.022827278 5 1 0.001099477 0.003683287 0.002439369 6 6 -0.030941750 -0.001751682 0.012041234 7 1 0.004117081 -0.004199487 -0.006932754 8 1 0.004612019 0.009219772 -0.003199152 9 6 0.027484770 0.013449790 -0.016439073 10 1 -0.002871762 -0.007078201 0.003274325 11 1 -0.005815283 0.005542297 0.007725113 12 6 0.010455287 -0.042111315 0.041735636 13 1 -0.002061742 0.003775480 -0.002281087 14 6 -0.021923322 0.035009306 -0.035505108 15 1 0.003279495 -0.003148850 0.002584589 16 1 0.002375967 -0.003505013 0.004008789 ------------------------------------------------------------------- Cartesian Forces: Max 0.049859393 RMS 0.017892630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168880 RMS 0.008919749 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41967167D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276581 RMS(Int)= 0.00149454 Iteration 2 RMS(Cart)= 0.00205168 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R2 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R3 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R4 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R5 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R6 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R7 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R8 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R9 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R10 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R11 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R12 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R13 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R14 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R15 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 A1 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A2 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A3 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A4 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A5 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A6 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A7 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A8 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A9 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A10 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A11 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A12 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A13 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A14 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A15 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A16 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A17 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A18 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A19 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A20 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A21 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A22 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A23 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A24 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 D1 -3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13325 D2 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D3 0.00000 -0.00059 0.00000 -0.00807 -0.00784 -0.00785 D4 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D5 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D6 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D7 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D8 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D9 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D10 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D11 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D12 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D13 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D14 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D15 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D16 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D17 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D18 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D19 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D20 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D21 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D22 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D23 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D24 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D25 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D26 0.00000 0.00049 0.00000 0.01264 0.01266 0.01267 D27 -3.14159 0.00039 0.00000 0.01023 0.01026 -3.13134 D28 -3.14159 0.00040 0.00000 0.00921 0.00919 -3.13240 D29 0.00000 0.00030 0.00000 0.00681 0.00678 0.00678 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.168454 0.001800 NO RMS Displacement 0.052517 0.001200 NO Predicted change in Energy=-7.623843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815535 -0.847436 -0.466659 2 1 0 -3.234574 -1.695798 -0.774384 3 1 0 -4.884110 -0.941041 -0.482386 4 6 0 -3.232247 0.266314 -0.084897 5 1 0 -3.834066 1.104773 0.211436 6 6 0 -1.721616 0.425572 0.005232 7 1 0 -1.254674 -0.217617 -0.729374 8 1 0 -1.449469 1.451532 -0.216556 9 6 0 -1.195369 0.065206 1.421830 10 1 0 -1.465118 -0.957804 1.643796 11 1 0 -1.673468 0.709687 2.152281 12 6 0 0.318235 0.212495 1.537596 13 1 0 0.776384 0.990176 0.955460 14 6 0 1.069649 -0.548076 2.301813 15 1 0 0.639161 -1.337490 2.887190 16 1 0 2.131274 -0.404112 2.360954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.072782 1.837360 0.000000 4 C 1.313928 2.079731 2.084312 0.000000 5 H 2.066706 3.028932 2.401944 1.073784 0.000000 6 C 2.495542 2.719753 3.479479 1.521674 2.228515 7 H 2.650226 2.471245 3.709063 2.135494 3.047475 8 H 3.308485 3.661074 4.194262 2.144848 2.447391 9 C 3.356274 3.476039 4.271461 2.541563 3.083582 10 H 3.160800 3.085969 4.026219 2.758549 3.452216 11 H 3.724504 4.097411 4.469294 2.762487 2.931067 12 C 4.714716 4.648579 5.698716 3.904011 4.449322 13 H 5.146354 5.127826 6.151276 4.204217 4.671505 14 C 5.623083 5.413555 6.584332 4.986574 5.581039 15 H 5.597568 5.342408 6.482109 5.137440 5.756220 16 H 6.599733 6.347529 7.588708 5.932876 6.517856 6 7 8 9 10 6 C 0.000000 7 H 1.082300 0.000000 8 H 1.084365 1.756982 0.000000 9 C 1.553560 2.170527 2.161198 0.000000 10 H 2.159725 2.494815 3.044020 1.081011 0.000000 11 H 2.166301 3.056014 2.492369 1.085124 1.755703 12 C 2.560182 2.792524 2.781553 1.525154 2.135703 13 H 2.731614 2.902176 2.557517 2.227303 3.048404 14 C 3.743452 3.834028 4.084919 2.506150 2.650642 15 H 4.121569 4.233233 4.666289 2.735020 2.473495 16 H 4.591575 4.587979 4.786303 3.488376 3.708764 11 12 13 14 15 11 H 0.000000 12 C 2.142877 0.000000 13 H 2.740955 1.074043 0.000000 14 C 3.021427 1.314199 2.065160 0.000000 15 H 3.174788 2.080109 3.027943 1.072921 0.000000 16 H 3.969907 2.084523 2.398995 1.072974 1.836987 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 -2.707760 -0.695404 -0.206346 2 1 0 -2.360581 -1.297727 -1.024027 3 1 0 -3.652142 -0.948410 0.235234 4 6 0 -1.996066 0.317200 0.234712 5 1 0 -2.367157 0.910560 1.049100 6 6 0 -0.627793 0.678454 -0.324588 7 1 0 -0.583648 0.385407 -1.365525 8 1 0 -0.481432 1.751245 -0.265060 9 6 0 0.512048 -0.024743 0.462702 10 1 0 0.367917 -1.094452 0.403272 11 1 0 0.456148 0.269052 1.505800 12 6 0 1.895134 0.317649 -0.081297 13 1 0 2.026471 1.302650 -0.488841 14 6 0 2.910842 -0.516230 -0.071168 15 1 0 2.805111 -1.508813 0.322226 16 1 0 3.870873 -0.231070 -0.456263 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416304 1.4293757 1.3651042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360075270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689340161 A.U. after 13 cycles Convg = 0.5775D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001107945 0.000892064 -0.000460899 2 1 -0.001809621 -0.002417146 -0.000756416 3 1 -0.000026088 -0.002131231 -0.001228298 4 6 0.006391641 0.000297558 0.002160427 5 1 0.000761329 0.001830873 0.001839527 6 6 -0.005422348 0.000783326 0.001896593 7 1 0.002348588 -0.000247073 0.000083969 8 1 0.001034253 0.000062902 -0.001407827 9 6 0.006468877 0.002019701 -0.003527159 10 1 -0.002408363 -0.000599617 0.001762758 11 1 -0.001307681 0.000332857 0.000019032 12 6 -0.006606180 -0.000556551 -0.001399416 13 1 -0.000957543 0.002758296 -0.000683068 14 6 0.000267886 0.000181379 -0.001549486 15 1 0.002208262 -0.001740551 0.001619845 16 1 0.000164934 -0.001466788 0.001630416 ------------------------------------------------------------------- Cartesian Forces: Max 0.006606180 RMS 0.002306611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005116611 RMS 0.001810476 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.622441000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.34616052D-03. Quartic linear search produced a step of 0.06143. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.07274972 RMS(Int)= 0.00190942 Iteration 2 RMS(Cart)= 0.00265654 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00002107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00115 0.00038 0.00267 0.00305 2.03126 R2 2.02726 0.00023 0.00032 0.00062 0.00094 2.02821 R3 2.48296 0.00512 -0.00479 0.00612 0.00132 2.48429 R4 2.02916 0.00151 0.00044 0.00349 0.00393 2.03309 R5 2.87555 -0.00411 -0.00213 -0.01255 -0.01468 2.86087 R6 2.04525 0.00110 0.00143 0.00293 0.00436 2.04961 R7 2.04915 0.00061 0.00167 0.00191 0.00358 2.05274 R8 2.93580 -0.00289 0.00157 -0.00782 -0.00625 2.92956 R9 2.04281 0.00153 0.00128 0.00383 0.00510 2.04792 R10 2.05059 0.00079 0.00176 0.00234 0.00410 2.05468 R11 2.88212 -0.00499 -0.00172 -0.01497 -0.01669 2.86543 R12 2.02965 0.00196 0.00047 0.00450 0.00497 2.03461 R13 2.48348 0.00425 -0.00476 0.00480 0.00004 2.48352 R14 2.02753 0.00128 0.00034 0.00295 0.00328 2.03081 R15 2.02763 0.00006 0.00035 0.00024 0.00059 2.02821 A1 2.05556 -0.00358 -0.00239 -0.01895 -0.02135 2.03421 A2 2.10950 0.00228 0.00093 0.01192 0.01284 2.12234 A3 2.11812 0.00130 0.00146 0.00703 0.00847 2.12659 A4 2.08663 0.00035 -0.00048 0.00404 0.00353 2.09016 A5 2.14913 0.00329 0.00336 0.01341 0.01674 2.16587 A6 2.04691 -0.00363 -0.00292 -0.01704 -0.01998 2.02693 A7 1.90276 0.00215 -0.00048 0.01583 0.01533 1.91810 A8 1.91353 0.00069 0.00018 0.00282 0.00299 1.91651 A9 1.94551 -0.00231 0.00214 -0.00666 -0.00452 1.94099 A10 1.89143 -0.00092 -0.00118 -0.00810 -0.00932 1.88210 A11 1.91231 -0.00031 0.00010 -0.00356 -0.00347 1.90884 A12 1.89753 0.00073 -0.00080 -0.00052 -0.00133 1.89620 A13 1.89887 0.00025 -0.00072 0.00149 0.00073 1.89960 A14 1.90370 0.00030 -0.00043 -0.00453 -0.00499 1.89872 A15 1.96382 -0.00235 0.00327 -0.00616 -0.00291 1.96090 A16 1.89009 -0.00105 -0.00126 -0.00979 -0.01109 1.87900 A17 1.90017 0.00194 -0.00064 0.01623 0.01557 1.91574 A18 1.90584 0.00094 -0.00029 0.00252 0.00219 1.90803 A19 2.03994 -0.00309 -0.00335 -0.01508 -0.01844 2.02150 A20 2.15998 0.00250 0.00403 0.01055 0.01456 2.17454 A21 2.08326 0.00060 -0.00068 0.00450 0.00380 2.08706 A22 2.11025 0.00255 0.00097 0.01331 0.01428 2.12453 A23 2.11779 0.00093 0.00144 0.00517 0.00660 2.12439 A24 2.05515 -0.00349 -0.00241 -0.01847 -0.02088 2.03427 D1 3.13325 -0.00003 -0.00051 -0.00494 -0.00548 3.12777 D2 -0.04377 0.00014 -0.00269 0.00880 0.00615 -0.03763 D3 -0.00785 0.00031 -0.00048 0.00469 0.00418 -0.00367 D4 3.09831 0.00048 -0.00266 0.01843 0.01581 3.11412 D5 0.51858 -0.00113 -0.00031 -0.11748 -0.11777 0.40080 D6 2.58656 -0.00057 -0.00193 -0.11626 -0.11816 2.46840 D7 -1.59469 -0.00069 -0.00147 -0.11932 -0.12076 -1.71545 D8 -2.65770 -0.00089 -0.00244 -0.10364 -0.10612 -2.76381 D9 -0.58971 -0.00033 -0.00406 -0.10242 -0.10650 -0.69621 D10 1.51222 -0.00045 -0.00360 -0.10549 -0.10910 1.40312 D11 1.03133 -0.00024 -0.00097 0.00747 0.00651 1.03783 D12 -1.02710 0.00071 0.00123 0.02095 0.02219 -1.00492 D13 3.13846 0.00086 -0.00019 0.02496 0.02476 -3.11996 D14 -1.07636 -0.00123 -0.00179 -0.00570 -0.00747 -1.08383 D15 -3.13479 -0.00027 0.00042 0.00779 0.00821 -3.12658 D16 1.03078 -0.00013 -0.00101 0.01180 0.01078 1.04156 D17 -3.14055 -0.00036 0.00006 0.00643 0.00650 -3.13405 D18 1.08420 0.00059 0.00227 0.01992 0.02218 1.10638 D19 -1.03342 0.00074 0.00085 0.02393 0.02476 -1.00866 D20 0.57637 0.00067 0.00324 0.12820 0.13141 0.70778 D21 -2.56861 0.00049 0.00303 0.11788 0.12093 -2.44768 D22 2.68276 0.00080 0.00398 0.13723 0.14119 2.82395 D23 -0.46223 0.00061 0.00377 0.12691 0.13071 -0.33152 D24 -1.54003 0.00119 0.00189 0.13625 0.13811 -1.40192 D25 1.59817 0.00100 0.00168 0.12593 0.12764 1.72580 D26 0.01267 0.00024 0.00078 0.00902 0.00984 0.02250 D27 -3.13134 0.00035 0.00063 0.01225 0.01292 -3.11842 D28 -3.13240 0.00004 0.00056 -0.00157 -0.00104 -3.13344 D29 0.00678 0.00015 0.00042 0.00166 0.00204 0.00882 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.193539 0.001800 NO RMS Displacement 0.073094 0.001200 NO Predicted change in Energy=-1.413710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.837990 -0.835179 -0.503780 2 1 0 -3.298295 -1.690566 -0.867705 3 1 0 -4.909143 -0.899886 -0.523168 4 6 0 -3.215689 0.237896 -0.068466 5 1 0 -3.785639 1.082295 0.277417 6 6 0 -1.709877 0.371146 0.013321 7 1 0 -1.240023 -0.320033 -0.677968 8 1 0 -1.413485 1.377283 -0.269169 9 6 0 -1.199000 0.088809 1.449490 10 1 0 -1.486447 -0.917255 1.731694 11 1 0 -1.687017 0.776153 2.136223 12 6 0 0.304652 0.244663 1.567693 13 1 0 0.733057 1.077364 1.036375 14 6 0 1.083627 -0.545634 2.271828 15 1 0 0.693882 -1.390673 2.809323 16 1 0 2.141846 -0.380001 2.340223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074895 0.000000 3 H 1.073281 1.827214 0.000000 4 C 1.314628 2.089156 2.090237 0.000000 5 H 2.071162 3.039336 2.415003 1.075865 0.000000 6 C 2.500296 2.747714 3.484056 1.513907 2.210038 7 H 2.654270 2.480089 3.717880 2.141502 3.059321 8 H 3.290632 3.649994 4.179671 2.141594 2.452120 9 C 3.410760 3.597584 4.316719 2.528527 3.008566 10 H 3.245588 3.261546 4.098726 2.750496 3.376301 11 H 3.767319 4.207672 4.501506 2.736276 2.820123 12 C 4.755896 4.759990 5.732831 3.881992 4.370003 13 H 5.188869 5.247738 6.178682 4.185447 4.581992 14 C 5.657751 5.510788 6.621993 4.957319 5.507956 15 H 5.641196 5.435803 6.537603 5.120415 5.708960 16 H 6.637318 6.450080 7.627958 5.906502 6.444266 6 7 8 9 10 6 C 0.000000 7 H 1.084607 0.000000 8 H 1.086261 1.754449 0.000000 9 C 1.550255 2.166775 2.158694 0.000000 10 H 2.159329 2.494769 3.045272 1.083711 0.000000 11 H 2.161311 3.053047 2.494411 1.087292 1.752570 12 C 2.547626 2.783505 2.758421 1.516322 2.141258 13 H 2.741041 2.963906 2.530224 2.209241 3.064012 14 C 3.707425 3.761854 4.048437 2.507816 2.652381 15 H 4.086525 4.128857 4.645394 2.760618 2.477749 16 H 4.562287 4.533224 4.747352 3.489189 3.717991 11 12 13 14 15 11 H 0.000000 12 C 2.138330 0.000000 13 H 2.675285 1.076671 0.000000 14 C 3.072780 1.314221 2.069629 0.000000 15 H 3.288902 2.089849 3.039093 1.074660 0.000000 16 H 4.004810 2.088610 2.410109 1.073285 1.827050 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 2.751887 0.665016 -0.174241 2 1 0 2.475575 1.313276 -0.985911 3 1 0 3.699871 0.856361 0.291210 4 6 0 1.972044 -0.317707 0.218632 5 1 0 2.283809 -0.956609 1.026155 6 6 0 0.612020 -0.612116 -0.377666 7 1 0 0.551401 -0.201134 -1.379560 8 1 0 0.466140 -1.686156 -0.449221 9 6 0 -0.523255 -0.014662 0.492673 10 1 0 -0.385065 1.058102 0.559829 11 1 0 -0.444452 -0.420945 1.498123 12 6 0 -1.899531 -0.320402 -0.065555 13 1 0 -2.036504 -1.313692 -0.457770 14 6 0 -2.903437 0.527589 -0.081639 15 1 0 -2.802989 1.529464 0.293928 16 1 0 -3.866150 0.255024 -0.470010 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5100324 1.4192613 1.3643721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0973445035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690911982 A.U. after 13 cycles Convg = 0.4868D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893164 -0.000876617 -0.001515669 2 1 -0.000482391 -0.000322457 0.000108607 3 1 -0.000003514 -0.000417278 -0.000048549 4 6 0.002727025 0.001660234 0.000313739 5 1 0.000108302 -0.000022655 0.001375452 6 6 -0.000850463 -0.000270274 -0.000525726 7 1 0.000314196 0.000041920 0.000809941 8 1 -0.000104632 -0.000462519 -0.000789160 9 6 0.002063322 -0.000379123 -0.000030410 10 1 -0.000586576 0.000542953 0.000877100 11 1 -0.000068128 0.000211718 -0.000432623 12 6 -0.003805236 0.001716404 -0.001301711 13 1 -0.000285785 0.000957307 0.000657300 14 6 0.001251163 -0.001841677 0.000187476 15 1 0.000501209 -0.000084276 0.000214928 16 1 0.000114673 -0.000453660 0.000099304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805236 RMS 0.001034647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002806416 RMS 0.000709692 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.11D+00 RLast= 4.34D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00136 0.00237 0.00238 0.01259 0.01313 Eigenvalues --- 0.02680 0.02681 0.02698 0.02751 0.04005 Eigenvalues --- 0.04102 0.05350 0.05414 0.09006 0.09244 Eigenvalues --- 0.12571 0.12710 0.15927 0.15998 0.15999 Eigenvalues --- 0.16000 0.16005 0.16354 0.20885 0.21998 Eigenvalues --- 0.22041 0.22899 0.27284 0.28531 0.29525 Eigenvalues --- 0.37131 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37351 0.37622 Eigenvalues --- 0.53982 0.614291000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21966286D-03. Quartic linear search produced a step of 1.21547. Iteration 1 RMS(Cart)= 0.11314216 RMS(Int)= 0.04077267 Iteration 2 RMS(Cart)= 0.05785970 RMS(Int)= 0.00147628 Iteration 3 RMS(Cart)= 0.00206829 RMS(Int)= 0.00003761 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00003757 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 -0.00002 0.00371 -0.00264 0.00107 2.03233 R2 2.02821 0.00003 0.00115 -0.00038 0.00077 2.02897 R3 2.48429 0.00245 0.00161 0.00152 0.00313 2.48741 R4 2.03309 0.00037 0.00478 -0.00144 0.00334 2.03643 R5 2.86087 -0.00146 -0.01784 0.00209 -0.01575 2.84512 R6 2.04961 -0.00041 0.00530 -0.00460 0.00069 2.05030 R7 2.05274 -0.00025 0.00435 -0.00276 0.00159 2.05433 R8 2.92956 -0.00014 -0.00759 0.00709 -0.00051 2.92905 R9 2.04792 -0.00012 0.00620 -0.00405 0.00215 2.05007 R10 2.05468 -0.00011 0.00498 -0.00243 0.00255 2.05723 R11 2.86543 -0.00219 -0.02029 -0.00027 -0.02055 2.84488 R12 2.03461 0.00030 0.00604 -0.00274 0.00329 2.03791 R13 2.48352 0.00281 0.00005 0.00405 0.00410 2.48761 R14 2.03081 -0.00001 0.00399 -0.00284 0.00115 2.03197 R15 2.02821 0.00005 0.00071 0.00010 0.00081 2.02902 A1 2.03421 -0.00064 -0.02595 0.01070 -0.01531 2.01890 A2 2.12234 0.00047 0.01561 -0.00595 0.00960 2.13194 A3 2.12659 0.00017 0.01030 -0.00451 0.00573 2.13232 A4 2.09016 -0.00006 0.00429 -0.00359 0.00057 2.09073 A5 2.16587 0.00088 0.02035 -0.00497 0.01524 2.18111 A6 2.02693 -0.00082 -0.02429 0.00772 -0.01670 2.01022 A7 1.91810 0.00067 0.01864 -0.00432 0.01432 1.93242 A8 1.91651 -0.00012 0.00363 -0.00746 -0.00384 1.91267 A9 1.94099 -0.00061 -0.00549 0.00218 -0.00331 1.93768 A10 1.88210 -0.00022 -0.01133 0.00444 -0.00693 1.87517 A11 1.90884 -0.00014 -0.00422 0.00181 -0.00243 1.90641 A12 1.89620 0.00044 -0.00162 0.00354 0.00190 1.89810 A13 1.89960 0.00020 0.00088 0.00111 0.00196 1.90155 A14 1.89872 0.00044 -0.00606 0.00577 -0.00031 1.89841 A15 1.96090 -0.00122 -0.00354 -0.00311 -0.00667 1.95423 A16 1.87900 -0.00040 -0.01348 0.00385 -0.00966 1.86933 A17 1.91574 0.00077 0.01893 -0.00355 0.01537 1.93111 A18 1.90803 0.00022 0.00266 -0.00367 -0.00104 1.90699 A19 2.02150 -0.00053 -0.02241 0.00873 -0.01376 2.00774 A20 2.17454 0.00047 0.01770 -0.00540 0.01223 2.18677 A21 2.08706 0.00007 0.00462 -0.00294 0.00160 2.08866 A22 2.12453 0.00045 0.01735 -0.00760 0.00974 2.13427 A23 2.12439 0.00021 0.00803 -0.00230 0.00572 2.13011 A24 2.03427 -0.00066 -0.02538 0.00991 -0.01548 2.01878 D1 3.12777 0.00030 -0.00666 0.03291 0.02626 -3.12915 D2 -0.03763 0.00008 0.00747 -0.01076 -0.00331 -0.04094 D3 -0.00367 0.00001 0.00508 0.00296 0.00806 0.00439 D4 3.11412 -0.00021 0.01921 -0.04071 -0.02152 3.09260 D5 0.40080 -0.00054 -0.14315 -0.08710 -0.23027 0.17053 D6 2.46840 -0.00048 -0.14362 -0.08881 -0.23244 2.23596 D7 -1.71545 -0.00040 -0.14678 -0.08790 -0.23470 -1.95015 D8 -2.76381 -0.00074 -0.12898 -0.12947 -0.25844 -3.02225 D9 -0.69621 -0.00068 -0.12945 -0.13118 -0.26061 -0.95682 D10 1.40312 -0.00060 -0.13261 -0.13027 -0.26287 1.14025 D11 1.03783 0.00011 0.00791 0.01451 0.02243 1.06026 D12 -1.00492 0.00023 0.02697 0.00609 0.03305 -0.97187 D13 -3.11996 0.00043 0.03010 0.00876 0.03884 -3.08112 D14 -1.08383 -0.00023 -0.00908 0.01730 0.00824 -1.07559 D15 -3.12658 -0.00012 0.00997 0.00887 0.01886 -3.10772 D16 1.04156 0.00009 0.01311 0.01154 0.02465 1.06622 D17 -3.13405 -0.00014 0.00790 0.00893 0.01683 -3.11722 D18 1.10638 -0.00002 0.02696 0.00050 0.02745 1.13384 D19 -1.00866 0.00018 0.03009 0.00317 0.03325 -0.97541 D20 0.70778 0.00064 0.15972 0.15186 0.31157 1.01935 D21 -2.44768 0.00079 0.14699 0.18512 0.33210 -2.11558 D22 2.82395 0.00062 0.17161 0.14870 0.32033 -3.13891 D23 -0.33152 0.00078 0.15888 0.18197 0.34086 0.00934 D24 -1.40192 0.00073 0.16787 0.14912 0.31700 -1.08492 D25 1.72580 0.00088 0.15514 0.18239 0.33753 2.06333 D26 0.02250 -0.00012 0.01196 -0.02442 -0.01247 0.01003 D27 -3.11842 -0.00025 0.01571 -0.03634 -0.02064 -3.13906 D28 -3.13344 0.00003 -0.00127 0.01010 0.00883 -3.12461 D29 0.00882 -0.00009 0.00248 -0.00182 0.00066 0.00948 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.469672 0.001800 NO RMS Displacement 0.162251 0.001200 NO Predicted change in Energy=-1.813748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854531 -0.818746 -0.580340 2 1 0 -3.362587 -1.665467 -1.024947 3 1 0 -4.927800 -0.847896 -0.587133 4 6 0 -3.183940 0.184182 -0.053990 5 1 0 -3.715872 1.008464 0.391993 6 6 0 -1.683568 0.262212 0.043660 7 1 0 -1.219719 -0.534714 -0.528110 8 1 0 -1.339737 1.205306 -0.373646 9 6 0 -1.216885 0.170427 1.518870 10 1 0 -1.537074 -0.780568 1.931163 11 1 0 -1.713035 0.951419 2.092479 12 6 0 0.274419 0.330129 1.648784 13 1 0 0.669660 1.255924 1.261919 14 6 0 1.091196 -0.557027 2.176712 15 1 0 0.744687 -1.499697 2.560784 16 1 0 2.149242 -0.387567 2.245133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075463 0.000000 3 H 1.073687 1.819339 0.000000 4 C 1.316283 2.096634 2.095346 0.000000 5 H 2.074453 3.046709 2.423537 1.077633 0.000000 6 C 2.504182 2.770735 3.486443 1.505570 2.192826 7 H 2.650592 2.473324 3.721752 2.144707 3.075511 8 H 3.234764 3.571758 4.139495 2.132126 2.504190 9 C 3.513164 3.800730 4.386698 2.518608 2.866547 10 H 3.417559 3.585266 4.224141 2.753860 3.211984 11 H 3.855314 4.391749 4.555499 2.712848 2.627976 12 C 4.830852 4.935489 5.783610 3.857589 4.238169 13 H 5.307209 5.479352 6.259122 4.210758 4.477822 14 C 5.668336 5.596020 6.629612 4.878751 5.361332 15 H 5.610985 5.454782 6.520072 5.010649 5.557977 16 H 6.649399 6.535038 7.636633 5.835727 6.307345 6 7 8 9 10 6 C 0.000000 7 H 1.084974 0.000000 8 H 1.087102 1.750981 0.000000 9 C 1.549988 2.165032 2.160483 0.000000 10 H 2.161370 2.491824 3.048735 1.084850 0.000000 11 H 2.161835 3.052776 2.507106 1.088641 1.748360 12 C 2.532735 2.778357 2.731603 1.505447 2.143570 13 H 2.830070 3.159168 2.591392 2.191661 3.076502 14 C 3.594492 3.557652 3.939489 2.507824 2.649163 15 H 3.916204 3.785677 4.502526 2.778968 2.473864 16 H 4.467564 4.366054 4.644160 3.488500 3.720478 11 12 13 14 15 11 H 0.000000 12 C 2.129047 0.000000 13 H 2.541611 1.078414 0.000000 14 C 3.185312 1.316388 2.073965 0.000000 15 H 3.502524 2.097894 3.047314 1.075270 0.000000 16 H 4.090645 2.094202 2.420111 1.073714 1.819132 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 2.815513 0.620597 -0.044564 2 1 0 2.635747 1.451919 -0.702751 3 1 0 3.757360 0.630522 0.470828 4 6 0 1.933976 -0.342111 0.124805 5 1 0 2.148903 -1.151658 0.802841 6 6 0 0.573037 -0.388692 -0.517393 7 1 0 0.477524 0.385897 -1.271089 8 1 0 0.437315 -1.345756 -1.014783 9 6 0 -0.546876 -0.213238 0.539712 10 1 0 -0.429050 0.751874 1.020934 11 1 0 -0.423403 -0.972389 1.310156 12 6 0 -1.918843 -0.339876 -0.066952 13 1 0 -2.113545 -1.277205 -0.563421 14 6 0 -2.852720 0.587370 -0.035869 15 1 0 -2.698545 1.542260 0.433832 16 1 0 -3.816833 0.440233 -0.484977 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6186975 1.4151350 1.3729930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2828124049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692388170 A.U. after 13 cycles Convg = 0.4955D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401060 -0.001296832 -0.000480132 2 1 0.000807496 0.000927176 0.000385448 3 1 0.000094282 0.001346287 -0.000218259 4 6 -0.002001001 -0.001342310 0.001943540 5 1 -0.000333952 -0.000266566 -0.000854414 6 6 0.002506940 0.000649777 -0.002470085 7 1 -0.000875396 0.000112818 0.000736568 8 1 0.000134080 0.000017318 0.000093985 9 6 -0.002732450 -0.001218056 0.002621308 10 1 0.000946162 0.000266945 -0.000381545 11 1 0.000358362 -0.000057468 -0.000988651 12 6 0.002126688 0.001064694 -0.000514903 13 1 0.000266498 -0.000567431 0.001079125 14 6 0.000517589 -0.001459284 -0.000525313 15 1 -0.001186765 0.001015281 0.000169069 16 1 -0.000227474 0.000807651 -0.000595740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732450 RMS 0.001136301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001810327 RMS 0.000676252 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.14D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00175 0.00237 0.00240 0.01273 0.01427 Eigenvalues --- 0.02682 0.02690 0.02706 0.02835 0.04023 Eigenvalues --- 0.04134 0.05367 0.05449 0.08975 0.09201 Eigenvalues --- 0.12599 0.12723 0.15975 0.15996 0.16000 Eigenvalues --- 0.16003 0.16009 0.16921 0.21058 0.21993 Eigenvalues --- 0.22149 0.22815 0.27589 0.28532 0.29639 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37328 0.37676 Eigenvalues --- 0.53991 0.618001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.11450563D-04. Quartic linear search produced a step of 0.05196. Iteration 1 RMS(Cart)= 0.04634508 RMS(Int)= 0.00077956 Iteration 2 RMS(Cart)= 0.00118297 RMS(Int)= 0.00011102 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00011102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03233 -0.00052 0.00006 -0.00121 -0.00116 2.03117 R2 2.02897 -0.00013 0.00004 -0.00031 -0.00027 2.02871 R3 2.48741 -0.00087 0.00016 -0.00126 -0.00110 2.48631 R4 2.03643 -0.00039 0.00017 -0.00082 -0.00065 2.03578 R5 2.84512 0.00181 -0.00082 0.00558 0.00476 2.84988 R6 2.05030 -0.00085 0.00004 -0.00206 -0.00202 2.04828 R7 2.05433 0.00002 0.00008 0.00023 0.00031 2.05464 R8 2.92905 0.00085 -0.00003 0.00246 0.00244 2.93149 R9 2.05007 -0.00066 0.00011 -0.00149 -0.00138 2.04869 R10 2.05723 -0.00073 0.00013 -0.00179 -0.00166 2.05558 R11 2.84488 0.00154 -0.00107 0.00449 0.00342 2.84830 R12 2.03791 -0.00078 0.00017 -0.00179 -0.00162 2.03628 R13 2.48761 -0.00118 0.00021 -0.00196 -0.00175 2.48586 R14 2.03197 -0.00045 0.00006 -0.00099 -0.00093 2.03103 R15 2.02902 -0.00013 0.00004 -0.00035 -0.00031 2.02872 A1 2.01890 0.00153 -0.00080 0.00831 0.00740 2.02630 A2 2.13194 -0.00086 0.00050 -0.00450 -0.00412 2.12782 A3 2.13232 -0.00067 0.00030 -0.00362 -0.00343 2.12889 A4 2.09073 -0.00033 0.00003 -0.00123 -0.00170 2.08903 A5 2.18111 -0.00057 0.00079 -0.00102 -0.00074 2.18037 A6 2.01022 0.00094 -0.00087 0.00491 0.00353 2.01376 A7 1.93242 -0.00059 0.00074 -0.00591 -0.00517 1.92726 A8 1.91267 0.00008 -0.00020 0.00414 0.00393 1.91660 A9 1.93768 0.00066 -0.00017 0.00213 0.00195 1.93963 A10 1.87517 0.00031 -0.00036 0.00255 0.00219 1.87737 A11 1.90641 -0.00020 -0.00013 -0.00353 -0.00366 1.90275 A12 1.89810 -0.00028 0.00010 0.00072 0.00081 1.89891 A13 1.90155 0.00038 0.00010 0.00063 0.00071 1.90226 A14 1.89841 -0.00009 -0.00002 -0.00082 -0.00084 1.89757 A15 1.95423 -0.00078 -0.00035 -0.00577 -0.00613 1.94811 A16 1.86933 0.00030 -0.00050 0.00696 0.00646 1.87579 A17 1.93111 -0.00023 0.00080 -0.00406 -0.00327 1.92784 A18 1.90699 0.00047 -0.00005 0.00367 0.00362 1.91061 A19 2.00774 0.00140 -0.00071 0.00649 0.00577 2.01351 A20 2.18677 -0.00140 0.00064 -0.00563 -0.00500 2.18178 A21 2.08866 0.00000 0.00008 -0.00087 -0.00079 2.08787 A22 2.13427 -0.00110 0.00051 -0.00598 -0.00551 2.12876 A23 2.13011 -0.00047 0.00030 -0.00252 -0.00226 2.12785 A24 2.01878 0.00157 -0.00080 0.00860 0.00775 2.02654 D1 -3.12915 -0.00049 0.00136 -0.03506 -0.03365 3.12039 D2 -0.04094 0.00034 -0.00017 0.02845 0.02823 -0.01271 D3 0.00439 0.00029 0.00042 -0.00492 -0.00445 -0.00006 D4 3.09260 0.00112 -0.00112 0.05859 0.05742 -3.13317 D5 0.17053 -0.00055 -0.01196 -0.06712 -0.07912 0.09141 D6 2.23596 -0.00048 -0.01208 -0.06501 -0.07713 2.15883 D7 -1.95015 -0.00035 -0.01219 -0.06006 -0.07229 -2.02244 D8 -3.02225 0.00021 -0.01343 -0.00638 -0.01977 -3.04202 D9 -0.95682 0.00029 -0.01354 -0.00427 -0.01778 -0.97460 D10 1.14025 0.00042 -0.01366 0.00068 -0.01294 1.12731 D11 1.06026 0.00010 0.00117 0.00340 0.00456 1.06482 D12 -0.97187 -0.00041 0.00172 -0.00478 -0.00306 -0.97494 D13 -3.08112 -0.00044 0.00202 -0.00516 -0.00314 -3.08426 D14 -1.07559 0.00054 0.00043 0.01181 0.01223 -1.06335 D15 -3.10772 0.00002 0.00098 0.00362 0.00461 -3.10311 D16 1.06622 0.00000 0.00128 0.00325 0.00453 1.07074 D17 -3.11722 0.00044 0.00087 0.01032 0.01120 -3.10602 D18 1.13384 -0.00008 0.00143 0.00214 0.00357 1.13740 D19 -0.97541 -0.00011 0.00173 0.00176 0.00349 -0.97192 D20 1.01935 0.00014 0.01619 0.07297 0.08915 1.10850 D21 -2.11558 0.00017 0.01726 0.07386 0.09111 -2.02448 D22 -3.13891 -0.00008 0.01664 0.06690 0.08356 -3.05535 D23 0.00934 -0.00004 0.01771 0.06780 0.08552 0.09486 D24 -1.08492 0.00044 0.01647 0.07524 0.09171 -0.99321 D25 2.06333 0.00047 0.01754 0.07613 0.09367 2.15700 D26 0.01003 -0.00064 -0.00065 -0.02316 -0.02381 -0.01377 D27 -3.13906 -0.00016 -0.00107 -0.00510 -0.00617 3.13796 D28 -3.12461 -0.00061 0.00046 -0.02225 -0.02179 3.13678 D29 0.00948 -0.00013 0.00003 -0.00419 -0.00415 0.00533 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.131000 0.001800 NO RMS Displacement 0.046363 0.001200 NO Predicted change in Energy=-2.292211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854422 -0.823581 -0.595853 2 1 0 -3.357216 -1.663047 -1.046838 3 1 0 -4.926683 -0.825798 -0.648305 4 6 0 -3.186398 0.160380 -0.033152 5 1 0 -3.720730 0.994137 0.390983 6 6 0 -1.683648 0.236776 0.068043 7 1 0 -1.226095 -0.586599 -0.468195 8 1 0 -1.330248 1.159969 -0.384697 9 6 0 -1.219964 0.196214 1.547845 10 1 0 -1.539733 -0.739511 1.992235 11 1 0 -1.712243 1.000442 2.090163 12 6 0 0.274572 0.351902 1.665939 13 1 0 0.669030 1.294284 1.323236 14 6 0 1.093894 -0.563736 2.135789 15 1 0 0.740958 -1.514565 2.491461 16 1 0 2.153386 -0.400888 2.194675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074851 0.000000 3 H 1.073546 1.822921 0.000000 4 C 1.315700 2.093232 2.092738 0.000000 5 H 2.072635 3.043040 2.417975 1.077289 0.000000 6 C 2.505468 2.766426 3.487047 1.508089 2.197178 7 H 2.642075 2.456673 3.712682 2.142435 3.075730 8 H 3.217221 3.537859 4.116687 2.137301 2.518648 9 C 3.546236 3.841494 4.428019 2.523430 2.868596 10 H 3.473190 3.659526 4.295501 2.761069 3.213454 11 H 3.889817 4.431804 4.600760 2.717960 2.630832 12 C 4.852428 4.960753 5.813412 3.860299 4.242690 13 H 5.350689 5.529351 6.300297 4.241445 4.497687 14 C 5.658199 5.581217 6.638314 4.852788 5.352749 15 H 5.579112 5.416331 6.515726 4.960165 5.532834 16 H 6.637731 6.516685 7.641366 5.813048 6.301162 6 7 8 9 10 6 C 0.000000 7 H 1.083906 0.000000 8 H 1.087268 1.751662 0.000000 9 C 1.551278 2.162695 2.162338 0.000000 10 H 2.162490 2.485048 3.049871 1.084120 0.000000 11 H 2.161707 3.049629 2.509244 1.087764 1.751224 12 C 2.530050 2.772601 2.726450 1.507257 2.142278 13 H 2.868611 3.215346 2.632905 2.196476 3.076120 14 C 3.554031 3.487636 3.898778 2.505423 2.643387 15 H 3.849528 3.672872 4.440193 2.768103 2.459977 16 H 4.433059 4.306537 4.607075 3.486318 3.714132 11 12 13 14 15 11 H 0.000000 12 C 2.132605 0.000000 13 H 2.518925 1.077556 0.000000 14 C 3.212964 1.315462 2.071953 0.000000 15 H 3.536170 2.093490 3.042952 1.074775 0.000000 16 H 4.113117 2.091936 2.415849 1.073550 1.822995 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 -2.827867 0.611472 -0.000188 2 1 0 -2.649418 1.504846 0.570200 3 1 0 -3.790751 0.534703 -0.468656 4 6 0 -1.927027 -0.342380 -0.098777 5 1 0 -2.151172 -1.231722 -0.663915 6 6 0 -0.560846 -0.308992 0.539008 7 1 0 -0.457534 0.569021 1.166120 8 1 0 -0.428619 -1.182389 1.172921 9 6 0 0.557901 -0.297220 -0.535575 10 1 0 0.450470 0.591568 -1.146991 11 1 0 0.426296 -1.159053 -1.186078 12 6 0 1.928683 -0.344174 0.089386 13 1 0 2.150863 -1.238316 0.648198 14 6 0 2.830330 0.609808 0.003412 15 1 0 2.650335 1.514953 -0.547458 16 1 0 3.792482 0.525313 0.472064 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5595113 1.4171094 1.3744120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2783820177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692544195 A.U. after 13 cycles Convg = 0.6673D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238818 -0.000450874 -0.001361011 2 1 0.000241263 -0.000037985 0.000666365 3 1 0.000055351 -0.000006286 0.000832157 4 6 -0.000226614 0.002069095 -0.002221063 5 1 -0.000119850 -0.000652873 0.000781985 6 6 0.000690643 -0.000885137 0.000492313 7 1 -0.000240836 -0.000038124 0.000112824 8 1 -0.000630451 -0.000064034 0.000115435 9 6 -0.000819941 -0.000167588 0.001158833 10 1 0.000382814 0.000081253 -0.000232534 11 1 0.000242266 -0.000226355 -0.000354015 12 6 0.000401791 0.001376325 -0.000108738 13 1 0.000046564 -0.000354274 -0.000082789 14 6 0.000634130 -0.000907825 0.000896722 15 1 -0.000337833 0.000131104 -0.000270074 16 1 -0.000080479 0.000133577 -0.000426409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221063 RMS 0.000688419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001253483 RMS 0.000383585 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 6.81D-01 RLast= 2.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00188 0.00237 0.00240 0.01262 0.01752 Eigenvalues --- 0.02604 0.02682 0.02709 0.03665 0.04038 Eigenvalues --- 0.04325 0.05281 0.05391 0.08985 0.09203 Eigenvalues --- 0.12515 0.12650 0.15065 0.15988 0.16000 Eigenvalues --- 0.16003 0.16004 0.16078 0.20577 0.21598 Eigenvalues --- 0.22027 0.23030 0.27180 0.28553 0.29366 Eigenvalues --- 0.36965 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37305 0.37486 Eigenvalues --- 0.54040 0.618481000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.58467603D-05. Quartic linear search produced a step of -0.20795. Iteration 1 RMS(Cart)= 0.00972793 RMS(Int)= 0.00005792 Iteration 2 RMS(Cart)= 0.00010150 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03117 -0.00014 0.00024 -0.00061 -0.00037 2.03080 R2 2.02871 -0.00010 0.00006 -0.00035 -0.00030 2.02841 R3 2.48631 0.00028 0.00023 0.00080 0.00103 2.48734 R4 2.03578 -0.00014 0.00014 -0.00053 -0.00040 2.03538 R5 2.84988 0.00033 -0.00099 0.00332 0.00233 2.85221 R6 2.04828 -0.00013 0.00042 -0.00099 -0.00057 2.04771 R7 2.05464 -0.00031 -0.00007 -0.00057 -0.00064 2.05400 R8 2.93149 0.00069 -0.00051 0.00190 0.00140 2.93289 R9 2.04869 -0.00028 0.00029 -0.00105 -0.00077 2.04792 R10 2.05558 -0.00045 0.00034 -0.00183 -0.00149 2.05409 R11 2.84830 0.00070 -0.00071 0.00392 0.00321 2.85151 R12 2.03628 -0.00027 0.00034 -0.00111 -0.00077 2.03552 R13 2.48586 0.00065 0.00036 0.00076 0.00113 2.48699 R14 2.03103 -0.00009 0.00019 -0.00039 -0.00019 2.03084 R15 2.02872 -0.00008 0.00006 -0.00040 -0.00034 2.02838 A1 2.02630 0.00051 -0.00154 0.00531 0.00372 2.03002 A2 2.12782 -0.00022 0.00086 -0.00241 -0.00159 2.12623 A3 2.12889 -0.00027 0.00071 -0.00262 -0.00195 2.12693 A4 2.08903 0.00007 0.00035 -0.00049 -0.00013 2.08890 A5 2.18037 -0.00049 0.00015 -0.00240 -0.00224 2.17813 A6 2.01376 0.00043 -0.00073 0.00298 0.00225 2.01601 A7 1.92726 -0.00040 0.00107 -0.00300 -0.00193 1.92533 A8 1.91660 -0.00073 -0.00082 -0.00221 -0.00303 1.91358 A9 1.93963 0.00125 -0.00041 0.00464 0.00424 1.94387 A10 1.87737 0.00032 -0.00046 0.00215 0.00169 1.87906 A11 1.90275 -0.00031 0.00076 -0.00167 -0.00090 1.90185 A12 1.89891 -0.00015 -0.00017 0.00004 -0.00012 1.89879 A13 1.90226 0.00012 -0.00015 0.00022 0.00007 1.90233 A14 1.89757 0.00003 0.00017 -0.00045 -0.00027 1.89730 A15 1.94811 -0.00030 0.00127 -0.00471 -0.00344 1.94467 A16 1.87579 0.00011 -0.00134 0.00494 0.00360 1.87939 A17 1.92784 -0.00009 0.00068 -0.00280 -0.00212 1.92571 A18 1.91061 0.00016 -0.00075 0.00318 0.00243 1.91304 A19 2.01351 0.00047 -0.00120 0.00423 0.00301 2.01652 A20 2.18178 -0.00067 0.00104 -0.00496 -0.00394 2.17784 A21 2.08787 0.00020 0.00016 0.00066 0.00081 2.08867 A22 2.12876 -0.00035 0.00115 -0.00361 -0.00246 2.12629 A23 2.12785 -0.00012 0.00047 -0.00167 -0.00120 2.12665 A24 2.02654 0.00048 -0.00161 0.00531 0.00370 2.03024 D1 3.12039 0.00090 0.00700 0.01980 0.02678 -3.13602 D2 -0.01271 0.00012 -0.00587 0.00535 -0.00050 -0.01321 D3 -0.00006 -0.00024 0.00093 0.00322 0.00413 0.00406 D4 -3.13317 -0.00101 -0.01194 -0.01123 -0.02315 3.12687 D5 0.09141 0.00051 0.01645 -0.01021 0.00625 0.09767 D6 2.15883 0.00021 0.01604 -0.01076 0.00529 2.16412 D7 -2.02244 0.00034 0.01503 -0.00917 0.00587 -2.01657 D8 -3.04202 -0.00023 0.00411 -0.02409 -0.01999 -3.06201 D9 -0.97460 -0.00053 0.00370 -0.02464 -0.02095 -0.99555 D10 1.12731 -0.00040 0.00269 -0.02305 -0.02037 1.10694 D11 1.06482 0.00025 -0.00095 0.00374 0.00279 1.06762 D12 -0.97494 0.00004 0.00064 -0.00203 -0.00140 -0.97633 D13 -3.08426 0.00002 0.00065 -0.00273 -0.00208 -3.08634 D14 -1.06335 0.00015 -0.00254 0.00561 0.00307 -1.06028 D15 -3.10311 -0.00005 -0.00096 -0.00016 -0.00112 -3.10423 D16 1.07074 -0.00008 -0.00094 -0.00086 -0.00180 1.06894 D17 -3.10602 0.00003 -0.00233 0.00395 0.00162 -3.10440 D18 1.13740 -0.00018 -0.00074 -0.00183 -0.00257 1.13483 D19 -0.97192 -0.00020 -0.00073 -0.00253 -0.00325 -0.97518 D20 1.10850 -0.00008 -0.01854 0.02200 0.00345 1.11195 D21 -2.02448 0.00013 -0.01895 0.03247 0.01352 -2.01096 D22 -3.05535 -0.00020 -0.01738 0.01714 -0.00024 -3.05559 D23 0.09486 0.00002 -0.01778 0.02761 0.00983 0.10469 D24 -0.99321 -0.00003 -0.01907 0.02346 0.00439 -0.98882 D25 2.15700 0.00019 -0.01948 0.03393 0.01445 2.17146 D26 -0.01377 0.00003 0.00495 -0.01092 -0.00597 -0.01974 D27 3.13796 -0.00040 0.00128 -0.01399 -0.01271 3.12525 D28 3.13678 0.00025 0.00453 -0.00005 0.00448 3.14126 D29 0.00533 -0.00017 0.00086 -0.00312 -0.00226 0.00307 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.029234 0.001800 NO RMS Displacement 0.009780 0.001200 NO Predicted change in Energy=-5.986530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.848403 -0.825037 -0.601264 2 1 0 -3.345317 -1.666916 -1.040608 3 1 0 -4.920904 -0.836651 -0.643325 4 6 0 -3.185654 0.164664 -0.041125 5 1 0 -3.725166 0.989334 0.393553 6 6 0 -1.682383 0.240189 0.070815 7 1 0 -1.223648 -0.585245 -0.460611 8 1 0 -1.328116 1.162142 -0.382961 9 6 0 -1.222945 0.203629 1.552820 10 1 0 -1.542023 -0.731450 1.998077 11 1 0 -1.715027 1.010117 2.090361 12 6 0 0.273703 0.356342 1.669753 13 1 0 0.672742 1.296375 1.327183 14 6 0 1.088985 -0.568421 2.130339 15 1 0 0.728463 -1.518105 2.481119 16 1 0 2.150151 -0.414588 2.179205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073388 1.824732 0.000000 4 C 1.316244 2.092640 2.091977 0.000000 5 H 2.072870 3.042494 2.416428 1.077079 0.000000 6 C 2.505602 2.763632 3.486774 1.509323 2.199623 7 H 2.639436 2.451100 3.710295 2.141915 3.076766 8 H 3.216890 3.536264 4.119597 2.135945 2.525606 9 C 3.548417 3.837873 4.424944 2.528716 2.867463 10 H 3.476309 3.655212 4.290094 2.768192 3.209627 11 H 3.894089 4.430274 4.600135 2.724109 2.630637 12 C 4.852312 4.953477 5.810120 3.864064 4.245034 13 H 5.353508 5.525607 6.302505 4.247383 4.506389 14 C 5.648478 5.560992 6.624494 4.850279 5.349680 15 H 5.561396 5.387057 6.491677 4.951134 5.520868 16 H 6.624359 6.491201 7.625263 5.808289 6.299119 6 7 8 9 10 6 C 0.000000 7 H 1.083602 0.000000 8 H 1.086929 1.752228 0.000000 9 C 1.552017 2.162458 2.162650 0.000000 10 H 2.162896 2.483523 3.049719 1.083714 0.000000 11 H 2.161578 3.048622 2.508014 1.086977 1.752570 12 C 2.529104 2.768952 2.725577 1.508956 2.141949 13 H 2.870645 3.214498 2.635536 2.199690 3.076907 14 C 3.546261 3.472978 3.892801 2.504916 2.639370 15 H 3.835797 3.651676 4.429017 2.762987 2.450971 16 H 4.422936 4.287222 4.598817 3.486019 3.710169 11 12 13 14 15 11 H 0.000000 12 C 2.135270 0.000000 13 H 2.523058 1.077148 0.000000 14 C 3.218052 1.316059 2.072627 0.000000 15 H 3.537688 2.092528 3.042362 1.074673 0.000000 16 H 4.120349 2.091634 2.415797 1.073372 1.824856 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 -2.824977 0.614722 -0.001790 2 1 0 -2.636379 1.516204 0.551962 3 1 0 -3.783123 0.541818 -0.480123 4 6 0 -1.929543 -0.345987 -0.089731 5 1 0 -2.153017 -1.233040 -0.658323 6 6 0 -0.558210 -0.305530 0.539448 7 1 0 -0.452183 0.580788 1.153770 8 1 0 -0.426139 -1.170992 1.183613 9 6 0 0.558848 -0.309102 -0.538015 10 1 0 0.452807 0.572711 -1.158980 11 1 0 0.425774 -1.179575 -1.175265 12 6 0 1.930332 -0.346271 0.090155 13 1 0 2.156174 -1.231897 0.660165 14 6 0 2.823500 0.616126 0.000416 15 1 0 2.634852 1.514042 -0.559119 16 1 0 3.781527 0.546199 0.479397 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4526480 1.4199836 1.3760796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2613804446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692600091 A.U. after 10 cycles Convg = 0.5056D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166808 -0.000125530 0.000368173 2 1 0.000020200 0.000165715 -0.000173862 3 1 0.000003777 0.000048096 -0.000012939 4 6 0.000116719 -0.000000786 -0.000045709 5 1 0.000012175 0.000059019 -0.000146475 6 6 -0.000076924 -0.000255520 -0.000178394 7 1 -0.000044217 -0.000013978 -0.000099908 8 1 -0.000098868 0.000017610 0.000041749 9 6 -0.000114847 0.000167146 0.000310943 10 1 0.000069181 0.000052484 0.000001178 11 1 0.000067106 -0.000055091 0.000083636 12 6 -0.000063402 0.000051861 -0.000208051 13 1 -0.000069500 -0.000058830 -0.000002784 14 6 0.000000180 -0.000101383 0.000103526 15 1 0.000002566 0.000038503 -0.000092062 16 1 0.000009046 0.000010685 0.000050980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368173 RMS 0.000117212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000324927 RMS 0.000086957 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 9.34D-01 RLast= 5.99D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00192 0.00237 0.00241 0.01267 0.01737 Eigenvalues --- 0.02672 0.02697 0.02804 0.03938 0.03999 Eigenvalues --- 0.04326 0.05219 0.05379 0.08984 0.09140 Eigenvalues --- 0.12485 0.12694 0.14514 0.15986 0.16000 Eigenvalues --- 0.16002 0.16017 0.16069 0.20146 0.21400 Eigenvalues --- 0.22035 0.23255 0.27749 0.28609 0.29091 Eigenvalues --- 0.36808 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37252 0.37301 0.37467 Eigenvalues --- 0.54013 0.618501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.08711081D-06. Quartic linear search produced a step of -0.05964. Iteration 1 RMS(Cart)= 0.00313126 RMS(Int)= 0.00000453 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 -0.00005 0.00002 -0.00016 -0.00014 2.03066 R2 2.02841 0.00000 0.00002 -0.00005 -0.00003 2.02838 R3 2.48734 -0.00024 -0.00006 -0.00023 -0.00029 2.48705 R4 2.03538 -0.00002 0.00002 -0.00011 -0.00008 2.03530 R5 2.85221 -0.00032 -0.00014 -0.00076 -0.00090 2.85131 R6 2.04771 0.00004 0.00003 0.00003 0.00007 2.04778 R7 2.05400 -0.00003 0.00004 -0.00019 -0.00016 2.05384 R8 2.93289 0.00020 -0.00008 0.00079 0.00071 2.93360 R9 2.04792 -0.00007 0.00005 -0.00026 -0.00022 2.04770 R10 2.05409 -0.00003 0.00009 -0.00026 -0.00018 2.05391 R11 2.85151 -0.00014 -0.00019 -0.00002 -0.00021 2.85130 R12 2.03552 -0.00008 0.00005 -0.00028 -0.00024 2.03528 R13 2.48699 0.00007 -0.00007 0.00032 0.00025 2.48724 R14 2.03084 -0.00006 0.00001 -0.00018 -0.00017 2.03066 R15 2.02838 0.00001 0.00002 -0.00001 0.00001 2.02839 A1 2.03002 0.00005 -0.00022 0.00074 0.00052 2.03054 A2 2.12623 -0.00003 0.00010 -0.00038 -0.00028 2.12594 A3 2.12693 -0.00002 0.00012 -0.00036 -0.00025 2.12669 A4 2.08890 0.00007 0.00001 0.00031 0.00032 2.08922 A5 2.17813 -0.00015 0.00013 -0.00099 -0.00085 2.17728 A6 2.01601 0.00008 -0.00013 0.00066 0.00053 2.01654 A7 1.92533 -0.00005 0.00011 -0.00040 -0.00029 1.92505 A8 1.91358 -0.00005 0.00018 -0.00132 -0.00114 1.91244 A9 1.94387 0.00001 -0.00025 0.00045 0.00019 1.94407 A10 1.87906 0.00001 -0.00010 0.00050 0.00040 1.87945 A11 1.90185 0.00008 0.00005 0.00100 0.00106 1.90291 A12 1.89879 0.00000 0.00001 -0.00021 -0.00020 1.89859 A13 1.90233 0.00007 0.00000 0.00011 0.00010 1.90243 A14 1.89730 0.00016 0.00002 0.00143 0.00145 1.89874 A15 1.94467 -0.00020 0.00020 -0.00123 -0.00103 1.94364 A16 1.87939 -0.00005 -0.00021 0.00036 0.00014 1.87953 A17 1.92571 0.00001 0.00013 -0.00091 -0.00079 1.92493 A18 1.91304 0.00001 -0.00015 0.00034 0.00019 1.91323 A19 2.01652 -0.00001 -0.00018 0.00027 0.00010 2.01662 A20 2.17784 -0.00007 0.00023 -0.00081 -0.00058 2.17726 A21 2.08867 0.00008 -0.00005 0.00055 0.00050 2.08917 A22 2.12629 -0.00004 0.00015 -0.00054 -0.00039 2.12590 A23 2.12665 0.00003 0.00007 0.00004 0.00011 2.12676 A24 2.03024 0.00001 -0.00022 0.00050 0.00028 2.03052 D1 -3.13602 -0.00021 -0.00160 -0.00440 -0.00600 3.14117 D2 -0.01321 -0.00019 0.00003 -0.00630 -0.00627 -0.01948 D3 0.00406 0.00002 -0.00025 0.00056 0.00032 0.00438 D4 3.12687 0.00004 0.00138 -0.00133 0.00005 3.12692 D5 0.09767 0.00004 -0.00037 0.00636 0.00599 0.10365 D6 2.16412 0.00000 -0.00032 0.00592 0.00560 2.16972 D7 -2.01657 -0.00004 -0.00035 0.00506 0.00471 -2.01186 D8 -3.06201 0.00007 0.00119 0.00453 0.00573 -3.05628 D9 -0.99555 0.00002 0.00125 0.00409 0.00534 -0.99021 D10 1.10694 -0.00001 0.00122 0.00324 0.00445 1.11139 D11 1.06762 0.00006 -0.00017 0.00004 -0.00013 1.06749 D12 -0.97633 -0.00001 0.00008 -0.00125 -0.00116 -0.97750 D13 -3.08634 0.00000 0.00012 -0.00184 -0.00171 -3.08805 D14 -1.06028 0.00006 -0.00018 -0.00043 -0.00061 -1.06089 D15 -3.10423 -0.00001 0.00007 -0.00171 -0.00165 -3.10588 D16 1.06894 -0.00001 0.00011 -0.00230 -0.00219 1.06675 D17 -3.10440 0.00000 -0.00010 -0.00146 -0.00156 -3.10596 D18 1.13483 -0.00007 0.00015 -0.00275 -0.00260 1.13223 D19 -0.97518 -0.00007 0.00019 -0.00334 -0.00315 -0.97832 D20 1.11195 0.00006 -0.00021 0.00309 0.00289 1.11484 D21 -2.01096 0.00003 -0.00081 0.00248 0.00168 -2.00928 D22 -3.05559 0.00002 0.00001 0.00178 0.00179 -3.05380 D23 0.10469 -0.00001 -0.00059 0.00117 0.00058 0.10527 D24 -0.98882 -0.00002 -0.00026 0.00187 0.00161 -0.98722 D25 2.17146 -0.00005 -0.00086 0.00126 0.00040 2.17185 D26 -0.01974 0.00007 0.00036 0.00259 0.00295 -0.01679 D27 3.12525 0.00006 0.00076 0.00098 0.00174 3.12700 D28 3.14126 0.00005 -0.00027 0.00196 0.00169 -3.14024 D29 0.00307 0.00003 0.00013 0.00035 0.00049 0.00356 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.009681 0.001800 NO RMS Displacement 0.003131 0.001200 NO Predicted change in Energy=-2.770368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846272 -0.827493 -0.598024 2 1 0 -3.341513 -1.668156 -1.037594 3 1 0 -4.918697 -0.839968 -0.641321 4 6 0 -3.185158 0.165340 -0.041871 5 1 0 -3.725612 0.991631 0.388430 6 6 0 -1.682468 0.241521 0.071007 7 1 0 -1.223239 -0.583167 -0.461225 8 1 0 -1.329593 1.164255 -0.382067 9 6 0 -1.223581 0.205302 1.553584 10 1 0 -1.542470 -0.729693 1.998871 11 1 0 -1.714588 1.011846 2.091836 12 6 0 0.273196 0.356407 1.669497 13 1 0 0.672824 1.296676 1.328658 14 6 0 1.087407 -0.570157 2.128732 15 1 0 0.725523 -1.520454 2.476152 16 1 0 2.148699 -0.417508 2.178667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074578 0.000000 3 H 1.073371 1.824948 0.000000 4 C 1.316091 2.092277 2.091684 0.000000 5 H 2.072887 3.042292 2.416318 1.077035 0.000000 6 C 2.504483 2.761936 3.485714 1.508848 2.199514 7 H 2.637936 2.448772 3.708745 2.141319 3.076324 8 H 3.216733 3.535547 4.118955 2.134640 2.522771 9 C 3.546066 3.835320 4.423129 2.528805 2.869853 10 H 3.472885 3.652039 4.287386 2.768417 3.212878 11 H 3.893917 4.429744 4.600617 2.726143 2.635569 12 C 4.849050 4.949072 5.807490 3.863353 4.246776 13 H 5.352235 5.523068 6.301680 4.247622 4.508140 14 C 5.642925 5.553967 6.619612 4.848431 5.350980 15 H 5.552663 5.376710 6.483743 4.947299 5.521029 16 H 6.619500 6.484665 7.620951 5.806938 6.300647 6 7 8 9 10 6 C 0.000000 7 H 1.083638 0.000000 8 H 1.086847 1.752444 0.000000 9 C 1.552393 2.163594 2.162770 0.000000 10 H 2.163219 2.485045 3.049791 1.083599 0.000000 11 H 2.162911 3.050182 2.508316 1.086884 1.752492 12 C 2.528437 2.768049 2.725888 1.508844 2.141201 13 H 2.870965 3.214427 2.637004 2.199555 3.076180 14 C 3.544751 3.470898 3.892837 2.504555 2.637910 15 H 3.832454 3.647515 4.427255 2.761951 2.448856 16 H 4.422035 4.285609 4.599766 3.485813 3.708708 11 12 13 14 15 11 H 0.000000 12 C 2.135241 0.000000 13 H 2.522559 1.077023 0.000000 14 C 3.217960 1.316190 2.072935 0.000000 15 H 3.537568 2.092343 3.042325 1.074581 0.000000 16 H 4.120143 2.091820 2.416433 1.073376 1.824943 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 -2.821713 0.617181 -0.002845 2 1 0 -2.631599 1.517309 0.552444 3 1 0 -3.780513 0.545469 -0.480010 4 6 0 -1.929524 -0.346541 -0.088474 5 1 0 -2.155977 -1.234758 -0.653979 6 6 0 -0.558109 -0.307181 0.539453 7 1 0 -0.451888 0.578156 1.155219 8 1 0 -0.426784 -1.173905 1.181931 9 6 0 0.558577 -0.310626 -0.538938 10 1 0 0.452629 0.571441 -1.159356 11 1 0 0.426668 -1.180773 -1.176717 12 6 0 1.929714 -0.346480 0.089799 13 1 0 2.156999 -1.232681 0.658102 14 6 0 2.821210 0.617725 0.000924 15 1 0 2.629639 1.516608 -0.555883 16 1 0 3.779890 0.548668 0.478733 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161857 1.4218970 1.3774287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2943817275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.692602007 A.U. after 9 cycles Convg = 0.3325D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036863 0.000098273 -0.000135929 2 1 -0.000011818 -0.000045633 0.000068121 3 1 -0.000011791 -0.000039775 0.000008491 4 6 0.000021226 -0.000083172 0.000122167 5 1 -0.000001619 -0.000001973 -0.000002286 6 6 -0.000119585 0.000087604 -0.000093427 7 1 0.000032978 0.000009380 0.000057249 8 1 0.000089287 0.000024464 0.000016194 9 6 0.000067745 -0.000071230 -0.000056476 10 1 -0.000041960 -0.000006766 0.000002254 11 1 -0.000006998 -0.000001347 -0.000031877 12 6 0.000057159 -0.000047508 0.000107760 13 1 0.000001393 0.000005414 0.000004433 14 6 -0.000051366 0.000078531 -0.000113703 15 1 0.000005076 0.000012259 0.000044423 16 1 0.000007137 -0.000018521 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135929 RMS 0.000058031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098360 RMS 0.000031234 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 6.92D-01 RLast= 1.79D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00193 0.00226 0.00238 0.01272 0.01770 Eigenvalues --- 0.02670 0.02682 0.03033 0.03988 0.04317 Eigenvalues --- 0.04538 0.05244 0.05388 0.08973 0.09911 Eigenvalues --- 0.12487 0.12680 0.14690 0.15946 0.15991 Eigenvalues --- 0.16000 0.16010 0.16091 0.20313 0.21426 Eigenvalues --- 0.22104 0.23186 0.27947 0.28559 0.29061 Eigenvalues --- 0.36716 0.37208 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37294 0.37409 0.37453 Eigenvalues --- 0.54646 0.616841000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.15983314D-07. Quartic linear search produced a step of -0.23555. Iteration 1 RMS(Cart)= 0.00124929 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00000 0.00003 -0.00003 0.00000 2.03066 R2 2.02838 0.00001 0.00001 0.00002 0.00003 2.02840 R3 2.48705 0.00005 0.00007 -0.00005 0.00002 2.48707 R4 2.03530 0.00000 0.00002 -0.00002 0.00000 2.03530 R5 2.85131 0.00004 0.00021 -0.00020 0.00001 2.85132 R6 2.04778 -0.00002 -0.00002 -0.00001 -0.00002 2.04775 R7 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R8 2.93360 -0.00003 -0.00017 0.00013 -0.00004 2.93356 R9 2.04770 0.00002 0.00005 -0.00001 0.00004 2.04774 R10 2.05391 -0.00001 0.00004 -0.00005 -0.00001 2.05390 R11 2.85130 0.00003 0.00005 -0.00004 0.00001 2.85131 R12 2.03528 0.00000 0.00006 -0.00005 0.00001 2.03529 R13 2.48724 -0.00010 -0.00006 -0.00009 -0.00015 2.48709 R14 2.03066 0.00000 0.00004 -0.00004 0.00000 2.03066 R15 2.02839 0.00000 0.00000 0.00002 0.00002 2.02840 A1 2.03054 -0.00003 -0.00012 -0.00004 -0.00016 2.03038 A2 2.12594 0.00000 0.00007 -0.00007 -0.00001 2.12594 A3 2.12669 0.00003 0.00006 0.00012 0.00018 2.12687 A4 2.08922 -0.00003 -0.00008 0.00000 -0.00007 2.08915 A5 2.17728 0.00005 0.00020 -0.00005 0.00015 2.17743 A6 2.01654 -0.00002 -0.00012 0.00006 -0.00007 2.01647 A7 1.92505 0.00004 0.00007 0.00012 0.00019 1.92524 A8 1.91244 0.00007 0.00027 0.00034 0.00060 1.91304 A9 1.94407 -0.00004 -0.00005 -0.00011 -0.00016 1.94390 A10 1.87945 0.00000 -0.00009 0.00008 -0.00002 1.87944 A11 1.90291 -0.00004 -0.00025 -0.00020 -0.00045 1.90246 A12 1.89859 -0.00003 0.00005 -0.00022 -0.00017 1.89842 A13 1.90243 -0.00002 -0.00002 0.00003 0.00001 1.90244 A14 1.89874 -0.00004 -0.00034 0.00006 -0.00028 1.89847 A15 1.94364 0.00004 0.00024 -0.00007 0.00017 1.94382 A16 1.87953 0.00001 -0.00003 -0.00007 -0.00011 1.87942 A17 1.92493 0.00002 0.00019 0.00014 0.00032 1.92525 A18 1.91323 -0.00001 -0.00005 -0.00009 -0.00013 1.91310 A19 2.01662 -0.00001 -0.00002 -0.00007 -0.00010 2.01652 A20 2.17726 0.00003 0.00014 -0.00001 0.00013 2.17739 A21 2.08917 -0.00001 -0.00012 0.00008 -0.00004 2.08913 A22 2.12590 0.00000 0.00009 -0.00007 0.00003 2.12593 A23 2.12676 0.00002 -0.00003 0.00014 0.00011 2.12688 A24 2.03052 -0.00002 -0.00007 -0.00007 -0.00014 2.03038 D1 3.14117 0.00006 0.00141 -0.00028 0.00113 -3.14088 D2 -0.01948 0.00008 0.00148 0.00042 0.00189 -0.01758 D3 0.00438 -0.00003 -0.00007 -0.00097 -0.00104 0.00334 D4 3.12692 -0.00002 -0.00001 -0.00027 -0.00028 3.12663 D5 0.10365 -0.00004 -0.00141 0.00297 0.00156 0.10521 D6 2.16972 0.00003 -0.00132 0.00334 0.00202 2.17174 D7 -2.01186 0.00001 -0.00111 0.00321 0.00210 -2.00976 D8 -3.05628 -0.00003 -0.00135 0.00364 0.00229 -3.05399 D9 -0.99021 0.00004 -0.00126 0.00401 0.00275 -0.98746 D10 1.11139 0.00003 -0.00105 0.00388 0.00283 1.11422 D11 1.06749 -0.00004 0.00003 -0.00022 -0.00019 1.06730 D12 -0.97750 -0.00001 0.00027 -0.00018 0.00009 -0.97741 D13 -3.08805 0.00000 0.00040 -0.00007 0.00033 -3.08772 D14 -1.06089 -0.00003 0.00014 -0.00016 -0.00002 -1.06091 D15 -3.10588 -0.00001 0.00039 -0.00013 0.00026 -3.10562 D16 1.06675 0.00000 0.00052 -0.00002 0.00050 1.06725 D17 -3.10596 0.00001 0.00037 -0.00002 0.00035 -3.10562 D18 1.13223 0.00004 0.00061 0.00002 0.00063 1.13286 D19 -0.97832 0.00005 0.00074 0.00013 0.00087 -0.97745 D20 1.11484 -0.00002 -0.00068 -0.00031 -0.00099 1.11385 D21 -2.00928 -0.00001 -0.00039 -0.00007 -0.00046 -2.00975 D22 -3.05380 -0.00001 -0.00042 -0.00022 -0.00065 -3.05444 D23 0.10527 0.00000 -0.00014 0.00002 -0.00012 0.10515 D24 -0.98722 0.00001 -0.00038 -0.00029 -0.00066 -0.98788 D25 2.17185 0.00002 -0.00009 -0.00004 -0.00014 2.17171 D26 -0.01679 -0.00004 -0.00069 -0.00044 -0.00113 -0.01793 D27 3.12700 -0.00001 -0.00041 0.00015 -0.00026 3.12674 D28 -3.14024 -0.00003 -0.00040 -0.00019 -0.00059 -3.14082 D29 0.00356 0.00000 -0.00012 0.00040 0.00029 0.00384 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005619 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-3.589038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846295 -0.827427 -0.597491 2 1 0 -3.341685 -1.669453 -1.034621 3 1 0 -4.918737 -0.840085 -0.640665 4 6 0 -3.185048 0.165917 -0.042384 5 1 0 -3.725442 0.993050 0.386367 6 6 0 -1.682363 0.242202 0.070557 7 1 0 -1.222859 -0.582109 -0.461993 8 1 0 -1.328986 1.165283 -0.381528 9 6 0 -1.223701 0.204535 1.553147 10 1 0 -1.542698 -0.730892 1.997499 11 1 0 -1.715110 1.010485 2.091911 12 6 0 0.272974 0.356175 1.669728 13 1 0 0.672306 1.296679 1.329180 14 6 0 1.087476 -0.570207 2.128592 15 1 0 0.725909 -1.520545 2.476225 16 1 0 2.148716 -0.417227 2.178808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074580 0.000000 3 H 1.073386 1.824869 0.000000 4 C 1.316101 2.092284 2.091807 0.000000 5 H 2.072852 3.042269 2.416429 1.077034 0.000000 6 C 2.504595 2.762099 3.485871 1.508853 2.199473 7 H 2.638362 2.449417 3.709176 2.141448 3.076323 8 H 3.217822 3.537403 4.120069 2.135116 2.522366 9 C 3.545164 3.833305 4.422367 2.528655 2.870861 10 H 3.471290 3.648425 4.285963 2.768159 3.214358 11 H 3.892653 4.427529 4.599435 2.725661 2.636402 12 C 4.848667 4.947972 5.807135 3.863346 4.247347 13 H 5.351789 5.522465 6.301255 4.247234 4.507913 14 C 5.642675 5.552632 6.619382 4.848658 5.351944 15 H 5.552764 5.375270 6.483831 4.948043 5.522698 16 H 6.619385 6.483726 7.620836 5.807133 6.301386 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086893 1.752460 0.000000 9 C 1.552373 2.163238 2.162658 0.000000 10 H 2.163221 2.484660 3.049742 1.083620 0.000000 11 H 2.162684 3.049769 2.508178 1.086879 1.752436 12 C 2.528573 2.768055 2.725543 1.508847 2.141451 13 H 2.870631 3.214000 2.636088 2.199496 3.076352 14 C 3.545071 3.471156 3.892547 2.504576 2.638337 15 H 3.833313 3.648491 4.427530 2.762055 2.449348 16 H 4.422300 4.285853 4.599356 3.485862 3.709150 11 12 13 14 15 11 H 0.000000 12 C 2.135143 0.000000 13 H 2.522582 1.077027 0.000000 14 C 3.217829 1.316113 2.072846 0.000000 15 H 3.537285 2.092287 3.042258 1.074580 0.000000 16 H 4.120081 2.091823 2.416429 1.073385 1.824869 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 2.821350 0.617462 0.002043 2 1 0 2.630115 1.517679 -0.552719 3 1 0 3.780142 0.546993 0.479441 4 6 0 1.929649 -0.346642 0.088611 5 1 0 2.156891 -1.234458 0.654427 6 6 0 0.558172 -0.308810 -0.539288 7 1 0 0.451715 0.574945 -1.157257 8 1 0 0.425995 -1.177186 -1.179435 9 6 0 -0.558214 -0.308816 0.539389 10 1 0 -0.451783 0.574969 1.157312 11 1 0 -0.426041 -1.177137 1.179588 12 6 0 -1.929629 -0.346666 -0.088630 13 1 0 -2.156723 -1.234299 -0.654777 14 6 0 -2.821324 0.617467 -0.002123 15 1 0 -2.630217 1.517539 0.552919 16 1 0 -3.780119 0.546991 -0.479511 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4151041 1.4220113 1.3774903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2964298283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.692602358 A.U. after 14 cycles Convg = 0.2305D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014098 -0.000015276 0.000027568 2 1 0.000000654 -0.000002217 -0.000010556 3 1 0.000001675 -0.000000218 -0.000009629 4 6 0.000012337 0.000024957 -0.000009260 5 1 -0.000002808 -0.000005489 0.000007792 6 6 -0.000022985 0.000005926 -0.000041323 7 1 0.000007821 0.000002828 0.000009961 8 1 0.000008790 -0.000006614 0.000005167 9 6 0.000019450 -0.000001617 0.000030914 10 1 -0.000005961 -0.000000786 -0.000004903 11 1 -0.000010138 0.000002657 -0.000005569 12 6 0.000002101 -0.000015311 -0.000009350 13 1 -0.000001080 0.000007920 0.000004804 14 6 0.000002325 0.000016643 0.000007594 15 1 0.000001443 -0.000006769 0.000002572 16 1 0.000000474 -0.000006635 -0.000005783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041323 RMS 0.000012395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022007 RMS 0.000006206 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 9.78D-01 RLast= 6.67D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00196 0.00220 0.00237 0.01289 0.01874 Eigenvalues --- 0.02662 0.02719 0.03129 0.03991 0.04294 Eigenvalues --- 0.04749 0.05236 0.05388 0.08976 0.09085 Eigenvalues --- 0.12486 0.12695 0.14596 0.15899 0.15988 Eigenvalues --- 0.16001 0.16011 0.16076 0.20228 0.21408 Eigenvalues --- 0.22117 0.23127 0.27877 0.28550 0.29142 Eigenvalues --- 0.36760 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37241 0.37286 0.37435 0.37501 Eigenvalues --- 0.54377 0.619391000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.36082780D-08. Quartic linear search produced a step of -0.02152. Iteration 1 RMS(Cart)= 0.00023597 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48707 0.00002 0.00000 0.00003 0.00002 2.48710 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85132 0.00000 0.00000 0.00000 0.00000 2.85132 R6 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R7 2.05393 0.00000 0.00000 0.00000 -0.00001 2.05392 R8 2.93356 0.00002 0.00000 0.00008 0.00008 2.93364 R9 2.04774 0.00000 0.00000 0.00000 0.00000 2.04775 R10 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R11 2.85131 0.00000 0.00000 0.00001 0.00001 2.85132 R12 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R13 2.48709 0.00000 0.00000 -0.00001 -0.00001 2.48708 R14 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03038 -0.00001 0.00000 -0.00005 -0.00004 2.03034 A2 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A3 2.12687 0.00000 0.00000 0.00004 0.00004 2.12690 A4 2.08915 0.00000 0.00000 -0.00003 -0.00003 2.08912 A5 2.17743 0.00000 0.00000 0.00002 0.00002 2.17745 A6 2.01647 0.00000 0.00000 0.00000 0.00000 2.01647 A7 1.92524 0.00001 0.00000 0.00010 0.00010 1.92533 A8 1.91304 0.00001 -0.00001 0.00016 0.00015 1.91319 A9 1.94390 -0.00002 0.00000 -0.00008 -0.00008 1.94383 A10 1.87944 0.00000 0.00000 -0.00001 -0.00001 1.87943 A11 1.90246 -0.00001 0.00001 -0.00013 -0.00012 1.90234 A12 1.89842 0.00000 0.00000 -0.00004 -0.00004 1.89838 A13 1.90244 -0.00001 0.00000 -0.00006 -0.00006 1.90238 A14 1.89847 -0.00001 0.00001 -0.00010 -0.00009 1.89837 A15 1.94382 0.00000 0.00000 0.00001 0.00001 1.94382 A16 1.87942 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.92525 0.00000 -0.00001 0.00009 0.00008 1.92533 A18 1.91310 0.00001 0.00000 0.00006 0.00006 1.91316 A19 2.01652 -0.00001 0.00000 -0.00004 -0.00004 2.01648 A20 2.17739 0.00001 0.00000 0.00005 0.00005 2.17744 A21 2.08913 0.00000 0.00000 -0.00001 -0.00001 2.08913 A22 2.12593 0.00000 0.00000 0.00002 0.00001 2.12594 A23 2.12688 0.00000 0.00000 0.00003 0.00003 2.12690 A24 2.03038 -0.00001 0.00000 -0.00004 -0.00004 2.03034 D1 -3.14088 0.00000 -0.00002 0.00005 0.00002 -3.14086 D2 -0.01758 -0.00001 -0.00004 -0.00036 -0.00040 -0.01798 D3 0.00334 0.00001 0.00002 0.00043 0.00045 0.00379 D4 3.12663 0.00000 0.00001 0.00002 0.00003 3.12667 D5 0.10521 0.00000 -0.00003 0.00023 0.00020 0.10541 D6 2.17174 0.00001 -0.00004 0.00038 0.00034 2.17208 D7 -2.00976 0.00001 -0.00005 0.00038 0.00034 -2.00942 D8 -3.05399 -0.00001 -0.00005 -0.00016 -0.00021 -3.05420 D9 -0.98746 0.00000 -0.00006 -0.00001 -0.00007 -0.98753 D10 1.11422 0.00000 -0.00006 -0.00001 -0.00007 1.11416 D11 1.06730 0.00000 0.00000 0.00011 0.00011 1.06741 D12 -0.97741 0.00000 0.00000 0.00020 0.00020 -0.97721 D13 -3.08772 0.00000 -0.00001 0.00019 0.00018 -3.08754 D14 -1.06091 -0.00001 0.00000 0.00012 0.00013 -1.06079 D15 -3.10562 0.00000 -0.00001 0.00022 0.00021 -3.10541 D16 1.06725 0.00000 -0.00001 0.00020 0.00019 1.06744 D17 -3.10562 0.00000 -0.00001 0.00023 0.00022 -3.10539 D18 1.13286 0.00001 -0.00001 0.00032 0.00031 1.13317 D19 -0.97745 0.00000 -0.00002 0.00031 0.00029 -0.97717 D20 1.11385 0.00000 0.00002 0.00033 0.00035 1.11420 D21 -2.00975 0.00000 0.00001 0.00023 0.00024 -2.00951 D22 -3.05444 0.00000 0.00001 0.00033 0.00034 -3.05410 D23 0.10515 0.00000 0.00000 0.00022 0.00022 0.10537 D24 -0.98788 0.00001 0.00001 0.00041 0.00042 -0.98746 D25 2.17171 0.00000 0.00000 0.00030 0.00031 2.17202 D26 -0.01793 0.00000 0.00002 -0.00002 0.00000 -0.01793 D27 3.12674 -0.00001 0.00001 -0.00019 -0.00019 3.12655 D28 -3.14082 0.00000 0.00001 -0.00013 -0.00012 -3.14094 D29 0.00384 -0.00001 -0.00001 -0.00030 -0.00031 0.00354 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.697414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3321 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8073 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8605 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6996 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7576 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5352 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3078 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6091 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3775 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6839 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0028 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7713 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0018 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.774 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3724 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6831 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3088 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5382 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7555 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6984 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8066 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8611 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3322 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9593 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0075 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1912 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1429 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0281 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4318 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1506 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.981 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5773 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8403 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1518 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.0012 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9135 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -60.7859 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9388 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1489 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9388 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9082 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.004 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8187 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.15 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.0067 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0247 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.6014 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.43 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0273 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1489 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9559 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846295 -0.827427 -0.597491 2 1 0 -3.341685 -1.669453 -1.034621 3 1 0 -4.918737 -0.840085 -0.640665 4 6 0 -3.185048 0.165917 -0.042384 5 1 0 -3.725442 0.993050 0.386367 6 6 0 -1.682363 0.242202 0.070557 7 1 0 -1.222859 -0.582109 -0.461993 8 1 0 -1.328986 1.165283 -0.381528 9 6 0 -1.223701 0.204535 1.553147 10 1 0 -1.542698 -0.730892 1.997499 11 1 0 -1.715110 1.010485 2.091911 12 6 0 0.272974 0.356175 1.669728 13 1 0 0.672306 1.296679 1.329180 14 6 0 1.087476 -0.570207 2.128592 15 1 0 0.725909 -1.520545 2.476225 16 1 0 2.148716 -0.417227 2.178808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074580 0.000000 3 H 1.073386 1.824869 0.000000 4 C 1.316101 2.092284 2.091807 0.000000 5 H 2.072852 3.042269 2.416429 1.077034 0.000000 6 C 2.504595 2.762099 3.485871 1.508853 2.199473 7 H 2.638362 2.449417 3.709176 2.141448 3.076323 8 H 3.217822 3.537403 4.120069 2.135116 2.522366 9 C 3.545164 3.833305 4.422367 2.528655 2.870861 10 H 3.471290 3.648425 4.285963 2.768159 3.214358 11 H 3.892653 4.427529 4.599435 2.725661 2.636402 12 C 4.848667 4.947972 5.807135 3.863346 4.247347 13 H 5.351789 5.522465 6.301255 4.247234 4.507913 14 C 5.642675 5.552632 6.619382 4.848658 5.351944 15 H 5.552764 5.375270 6.483831 4.948043 5.522698 16 H 6.619385 6.483726 7.620836 5.807133 6.301386 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086893 1.752460 0.000000 9 C 1.552373 2.163238 2.162658 0.000000 10 H 2.163221 2.484660 3.049742 1.083620 0.000000 11 H 2.162684 3.049769 2.508178 1.086879 1.752436 12 C 2.528573 2.768055 2.725543 1.508847 2.141451 13 H 2.870631 3.214000 2.636088 2.199496 3.076352 14 C 3.545071 3.471156 3.892547 2.504576 2.638337 15 H 3.833313 3.648491 4.427530 2.762055 2.449348 16 H 4.422300 4.285853 4.599356 3.485862 3.709150 11 12 13 14 15 11 H 0.000000 12 C 2.135143 0.000000 13 H 2.522582 1.077027 0.000000 14 C 3.217829 1.316113 2.072846 0.000000 15 H 3.537285 2.092287 3.042258 1.074580 0.000000 16 H 4.120081 2.091823 2.416429 1.073385 1.824869 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 2.821350 0.617462 0.002043 2 1 0 2.630115 1.517679 -0.552719 3 1 0 3.780142 0.546993 0.479441 4 6 0 1.929649 -0.346642 0.088611 5 1 0 2.156891 -1.234458 0.654427 6 6 0 0.558172 -0.308810 -0.539288 7 1 0 0.451715 0.574945 -1.157257 8 1 0 0.425995 -1.177186 -1.179435 9 6 0 -0.558214 -0.308816 0.539389 10 1 0 -0.451783 0.574969 1.157312 11 1 0 -0.426041 -1.177137 1.179588 12 6 0 -1.929629 -0.346666 -0.088630 13 1 0 -2.156723 -1.234299 -0.654777 14 6 0 -2.821324 0.617467 -0.002123 15 1 0 -2.630217 1.517539 0.552919 16 1 0 -3.780119 0.546991 -0.479511 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4151041 1.4220113 1.3774903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43977 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60504 0.86231 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95001 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38631 1.39101 1.41124 1.41353 Alpha virt. eigenvalues -- 1.45483 1.47146 1.62022 1.64190 1.73403 Alpha virt. eigenvalues -- 1.73436 1.79840 1.99838 2.14838 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194359 0.399772 0.396083 0.545295 -0.040748 -0.079764 2 H 0.399772 0.468195 -0.021611 -0.054735 0.002314 -0.001870 3 H 0.396083 -0.021611 0.466462 -0.051330 -0.002133 0.002631 4 C 0.545295 -0.054735 -0.051330 5.269479 0.397886 0.272572 5 H -0.040748 0.002314 -0.002133 0.397886 0.460077 -0.040298 6 C -0.079764 -0.001870 0.002631 0.272572 -0.040298 5.464887 7 H 0.001737 0.002200 0.000057 -0.047385 0.002134 0.389221 8 H 0.000964 0.000058 -0.000062 -0.048118 -0.000488 0.385500 9 C 0.000820 0.000055 -0.000068 -0.081837 -0.000069 0.233665 10 H 0.000842 0.000054 -0.000009 0.000412 0.000191 -0.042661 11 H 0.000192 0.000004 0.000000 0.000340 0.001576 -0.050086 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081858 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000821 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001737 0.000964 0.000820 0.000842 0.000192 -0.000035 2 H 0.002200 0.000058 0.000055 0.000054 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047385 -0.048118 -0.081837 0.000412 0.000340 0.004569 5 H 0.002134 -0.000488 -0.000069 0.000191 0.001576 -0.000063 6 C 0.389221 0.385500 0.233665 -0.042661 -0.050086 -0.081858 7 H 0.488032 -0.022513 -0.042660 -0.001119 0.003074 0.000412 8 H -0.022513 0.512189 -0.050094 0.003074 -0.000966 0.000339 9 C -0.042660 -0.050094 5.464871 0.389220 0.385500 0.272578 10 H -0.001119 0.003074 0.389220 0.488036 -0.022515 -0.047383 11 H 0.003074 -0.000966 0.385500 -0.022515 0.512171 -0.048114 12 C 0.000412 0.000339 0.272578 -0.047383 -0.048114 5.269498 13 H 0.000191 0.001577 -0.040294 0.002134 -0.000487 0.397885 14 C 0.000842 0.000192 -0.079769 0.001736 0.000964 0.545292 15 H 0.000054 0.000004 -0.001870 0.002200 0.000058 -0.054735 16 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051328 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000821 0.000055 -0.000068 7 H 0.000191 0.000842 0.000054 -0.000009 8 H 0.001577 0.000192 0.000004 0.000000 9 C -0.040294 -0.079769 -0.001870 0.002631 10 H 0.002134 0.001736 0.002200 0.000057 11 H -0.000487 0.000964 0.000058 -0.000062 12 C 0.397885 0.545292 -0.054735 -0.051328 13 H 0.460070 -0.040749 0.002314 -0.002132 14 C -0.040749 5.194365 0.399771 0.396082 15 H 0.002314 0.399771 0.468198 -0.021611 16 H -0.002132 0.396082 -0.021611 0.466462 Mulliken atomic charges: 1 1 C -0.419518 2 H 0.205566 3 H 0.209979 4 C -0.207048 5 H 0.219620 6 C -0.452677 7 H 0.225732 8 H 0.218344 9 C -0.452679 10 H 0.225732 11 H 0.218352 12 C -0.207056 13 H 0.219622 14 C -0.419513 15 H 0.205565 16 H 0.209978 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003972 2 H 0.000000 3 H 0.000000 4 C 0.012572 5 H 0.000000 6 C -0.008601 7 H 0.000000 8 H 0.000000 9 C -0.008596 10 H 0.000000 11 H 0.000000 12 C 0.012566 13 H 0.000000 14 C -0.003969 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= 0.0001 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1938 YY= -37.1316 ZZ= -40.7036 XY= -0.0002 XZ= 1.8692 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1841 YY= 1.8781 ZZ= -1.6939 XY= -0.0002 XZ= 1.8692 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0827 ZZZ= 0.0003 XYY= 0.0019 XXY= 4.8085 XXZ= 0.0012 XZZ= -0.0018 YZZ= -0.7236 YYZ= 0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3235 YYYY= -120.6454 ZZZZ= -94.9157 XXXY= -0.0045 XXXZ= 41.5742 YYYX= 0.0001 YYYZ= 0.0008 ZZZX= 1.2337 ZZZY= 0.0010 XXYY= -185.2568 XXZZ= -198.7043 YYZZ= -33.6438 XXYZ= 0.0036 YYXZ= -1.9417 ZZXY= 0.0003 N-N= 2.132964298283D+02 E-N=-9.647736226638D+02 KE= 2.312830172360D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|04-Nov-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.8462948032,-0.827426 7352,-0.5974908583|H,-3.3416849779,-1.6694532664,-1.0346207853|H,-4.91 87370653,-0.8400845369,-0.6406651847|C,-3.1850483358,0.1659166098,-0.0 423840055|H,-3.7254422841,0.993049881,0.3863672973|C,-1.6823632978,0.2 422022189,0.0705570965|H,-1.2228589741,-0.5821089801,-0.4619933114|H,- 1.3289859566,1.1652832943,-0.3815284984|C,-1.2237006472,0.2045347167,1 .5531467339|H,-1.542697754,-0.7308920226,1.9974991625|H,-1.7151100215, 1.0104849781,2.0919105947|C,0.2729739246,0.3561751102,1.6697280149|H,0 .6723064282,1.2966791024,1.3291799931|C,1.0874764521,-0.5702070189,2.1 285916331|H,0.7259089037,-1.5205448509,2.4762249593|H,2.148716299,-0.4 172270704,2.1788081084||Version=IA32W-G03RevE.01|State=1-A|HF=-231.692 6024|RMSD=2.305e-009|RMSF=1.239e-005|Thermal=0.|Dipole=-0.0063318,0.07 92049,0.0040022|PG=C01 [X(C6H10)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 04 15:41:31 2010.