Entering Link 1 = C:\G09W\l1.exe PID= 9576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\cis1pop.c hk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3335 -0.86579 0. H 1.88733 0.0622 0. H 1.96874 -1.73967 0. C 0. -0.93516 0. H -0.5039 -1.90709 0. C -0.90949 0.21762 0. H -1.97199 -0.04627 0. C -0.5317 1.49837 0. H 0.4997 1.82104 0. H -1.23376 2.31953 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0948 estimate D2E/DX2 ! ! R5 R(4,6) 1.4684 estimate D2E/DX2 ! ! R6 R(6,7) 1.0948 estimate D2E/DX2 ! ! R7 R(6,8) 1.3353 estimate D2E/DX2 ! ! R8 R(8,9) 1.0807 estimate D2E/DX2 ! ! R9 R(8,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1569 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8066 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0365 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3821 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.2941 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3238 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3236 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.2938 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.3826 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.8063 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0366 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1571 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) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111954 3.097761 2.478301 1.094796 0.000000 6 C 2.490937 2.801133 3.480684 1.468351 2.163077 7 H 3.405569 3.860850 4.289169 2.163070 2.370222 8 C 3.011352 2.813238 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801122 3.860848 10 H 4.091102 3.851851 5.170409 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080696 0.000000 10 H 2.126779 2.478309 1.080367 1.803714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 0.865792 0.000000 2 1 0 1.887333 -0.062203 0.000000 3 1 0 1.968738 1.739671 0.000000 4 6 0 0.000000 0.935155 0.000000 5 1 0 -0.503901 1.907092 0.000000 6 6 0 -0.909485 -0.217621 0.000000 7 1 0 -1.971993 0.046270 0.000000 8 6 0 -0.531702 -1.498370 0.000000 9 1 0 0.499701 -1.821035 0.000000 10 1 0 -1.233759 -2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039347 5.8644281 4.5699743 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.519949812220 1.636110163494 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.566542693100 -0.117546127277 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.720375484831 3.287502275140 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 1.767186967780 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.952235084493 3.603881614372 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.718677339019 -0.411244148568 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.726526526345 0.087437355657 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -1.004770672550 -2.831508927194 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.944298595290 -3.441257201440 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.331465966288 -4.383282249522 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7006551000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142388936E-01 A.U. after 12 cycles NFock= 11 Conv=0.15D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37195 0.47545 0.36560 0.23637 0.05422 2 1PX -0.15391 -0.09563 0.16610 0.34243 0.11631 3 1PY -0.02163 0.04959 -0.01553 -0.09802 0.37134 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15112 0.16815 0.23396 0.26254 -0.14142 6 3 H 1S 0.12405 0.21221 0.21788 0.19466 0.26267 7 4 C 1S 0.50457 0.32705 -0.29127 -0.30670 -0.01055 8 1PX 0.04025 0.22275 0.32913 0.00666 -0.05035 9 1PY -0.10445 0.10826 0.02311 -0.21605 0.43080 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17932 0.14402 -0.20638 -0.26392 0.26155 12 6 C 1S 0.50457 -0.32705 -0.29127 0.30670 -0.01055 13 1PX 0.11095 0.05345 0.05412 -0.21168 -0.43069 14 1PY -0.01484 0.24183 -0.32548 -0.04380 -0.05128 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17933 -0.14402 -0.20638 0.26393 0.26154 17 8 C 1S 0.37195 -0.47545 0.36561 -0.23637 0.05422 18 1PX -0.01478 0.07048 0.05376 -0.17502 -0.33407 19 1PY 0.15472 -0.08147 -0.15793 0.31021 -0.19954 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 -0.26254 -0.14141 22 10 H 1S 0.12405 -0.21220 0.21788 -0.19465 0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01542 -0.04072 0.03631 0.00189 0.00000 2 1PX -0.42407 0.27986 -0.23966 -0.10863 0.00000 3 1PY 0.18332 0.41104 0.32987 -0.33226 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 H 1S -0.28163 -0.15363 -0.28817 0.20858 0.00000 6 3 H 1S -0.08498 0.33756 0.11951 -0.27502 0.00000 7 4 C 1S 0.01049 -0.04942 -0.08355 -0.05111 0.00000 8 1PX 0.42951 -0.21751 0.28328 0.14368 0.00000 9 1PY 0.03918 0.18937 -0.21774 0.42404 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 11 5 H 1S -0.11686 0.16703 -0.31694 0.23580 0.00000 12 6 C 1S 0.01049 0.04942 0.08355 -0.05111 0.00000 13 1PX 0.06184 0.23479 -0.27770 -0.37894 0.00000 14 1PY -0.42683 -0.16747 0.22482 -0.23843 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 16 7 H 1S -0.11686 -0.16703 0.31695 0.23578 0.00000 17 8 C 1S -0.01543 0.04072 -0.03631 0.00189 0.00000 18 1PX -0.27698 0.33463 0.37661 0.29784 0.00000 19 1PY 0.36977 0.36783 -0.15630 0.18298 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 0.15363 0.28818 0.20857 0.00000 22 10 H 1S -0.08498 -0.33756 -0.11952 -0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 0.01008 -0.09271 2 1PX 0.00000 0.00000 0.00000 0.08240 0.26684 3 1PY 0.00000 0.00000 0.00000 0.11492 -0.18125 4 1PZ 0.56534 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09287 -0.24177 6 3 H 1S 0.00000 0.00000 0.00000 -0.22256 0.08029 7 4 C 1S 0.00000 0.00000 0.00000 -0.27643 -0.02243 8 1PX 0.00000 0.00000 0.00000 0.34234 0.32572 9 1PY 0.00000 0.00000 0.00000 0.47424 -0.23741 10 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05688 0.39938 12 6 C 1S 0.00000 0.00000 0.00000 0.27642 -0.02241 13 1PX 0.00000 0.00000 0.00000 0.38156 0.30668 14 1PY 0.00000 0.00000 0.00000 0.44330 -0.26152 15 1PZ -0.42472 -0.43716 -0.56534 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05688 0.39935 17 8 C 1S 0.00000 0.00000 0.00000 -0.01008 -0.09272 18 1PX 0.00000 0.00000 0.00000 0.09259 0.23837 19 1PY 0.00000 0.00000 0.00000 0.10688 -0.21734 20 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.09287 -0.24176 22 10 H 1S 0.00000 0.00000 0.00000 0.22256 0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.13019 -0.16651 0.11847 0.42464 -0.19104 2 1PX -0.03526 0.43992 -0.34718 0.16993 -0.17324 3 1PY -0.18375 -0.13616 -0.29823 -0.06838 -0.34206 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26036 -0.21399 -0.18208 -0.39279 -0.05621 6 3 H 1S 0.06457 0.00037 0.33821 -0.32300 0.46045 7 4 C 1S -0.34826 0.29939 -0.25778 -0.01749 -0.04057 8 1PX 0.17036 0.34444 -0.22750 -0.13468 0.04374 9 1PY -0.14246 -0.07440 -0.02475 0.05748 0.26997 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45334 -0.01871 0.10177 -0.07581 -0.15788 12 6 C 1S 0.34821 -0.29966 -0.25752 -0.01748 0.04060 13 1PX -0.17820 -0.15254 -0.02868 -0.08722 0.25238 14 1PY 0.13259 0.31791 0.22666 0.11762 0.10533 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45333 0.01882 0.10182 -0.07580 0.15786 17 8 C 1S -0.13016 0.16664 0.11832 0.42465 0.19097 18 1PX -0.17049 -0.23458 0.20952 0.10601 -0.29234 19 1PY -0.07697 0.39658 0.40665 -0.14939 -0.24807 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26036 0.21379 -0.18235 -0.39278 0.05624 22 10 H 1S -0.06453 -0.00002 0.33822 -0.32306 -0.46038 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S 0.14787 0.36583 2 1PX -0.15197 0.07818 3 1PY 0.30147 -0.16639 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18352 -0.41332 6 3 H 1S -0.24514 -0.15222 7 4 C 1S -0.30091 0.02262 8 1PX -0.08058 -0.23647 9 1PY -0.24768 0.18629 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33464 -0.21730 12 6 C 1S -0.30092 -0.02264 13 1PX 0.22214 0.23622 14 1PY 0.13602 -0.18662 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33465 0.21733 17 8 C 1S 0.14791 -0.36582 18 1PX -0.32856 -0.18004 19 1PY 0.07761 0.03732 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18348 0.41333 22 10 H 1S -0.24518 0.15221 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.06299 1.03722 3 1PY -0.00279 -0.00008 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55322 0.39163 -0.71191 0.00000 0.84848 6 3 H 1S 0.55665 0.45150 0.67379 0.00000 -0.00074 7 4 C 1S 0.32466 -0.51254 0.01400 0.00000 0.00425 8 1PX 0.50569 -0.60584 0.04150 0.00000 -0.01959 9 1PY -0.04412 0.05637 0.12145 0.00000 0.00249 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 0.02207 -0.01240 0.00000 0.08904 12 6 C 1S -0.00325 0.00789 0.02039 0.00000 -0.02032 13 1PX -0.01646 0.02284 0.00475 0.00000 -0.01751 14 1PY -0.00311 0.02058 0.01783 0.00000 -0.02111 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 -0.05215 -0.00087 0.00000 0.00664 17 8 C 1S -0.01941 0.00150 0.01462 0.00000 0.00204 18 1PX -0.01387 -0.01165 0.01624 0.00000 0.00737 19 1PY -0.00486 0.00896 -0.00562 0.00000 0.00990 20 1PZ 0.00000 0.00000 0.00000 -0.25701 0.00000 21 9 H 1S 0.00204 -0.00792 -0.00948 0.00000 0.03310 22 10 H 1S 0.00667 0.00275 -0.00470 0.00000 -0.00268 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01490 1.10542 8 1PX -0.00708 -0.03996 0.98965 9 1PY 0.00821 0.05053 -0.04146 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S -0.02250 0.56166 -0.37196 0.71568 0.00000 12 6 C 1S 0.05298 0.26362 -0.27151 -0.39149 0.00000 13 1PX 0.05518 0.31757 -0.20633 -0.39539 0.00000 14 1PY 0.05749 0.35516 -0.33807 -0.38183 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25701 16 7 H 1S -0.01326 -0.02344 0.01121 0.02264 0.00000 17 8 C 1S 0.00667 -0.00325 -0.00081 0.01673 0.00000 18 1PX 0.00521 -0.01799 0.01237 0.00224 0.00000 19 1PY -0.00158 -0.01242 0.01808 0.02830 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S -0.00268 -0.02032 0.01645 0.02194 0.00000 22 10 H 1S 0.00713 0.05298 -0.04307 -0.06705 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02344 1.10542 13 1PX -0.01941 -0.05844 1.05614 14 1PY -0.01618 0.02710 -0.02555 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01269 0.56166 -0.78259 0.19520 0.00000 17 8 C 1S 0.03979 0.32466 0.16059 -0.48153 0.00000 18 1PX -0.01129 -0.13290 0.05991 0.20080 0.00000 19 1PY 0.05092 0.49521 0.21567 -0.54430 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00425 -0.00698 0.01847 0.00000 22 10 H 1S -0.01326 -0.01490 -0.00963 0.00497 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.01720 0.01737 1.13910 19 1PY -0.01858 -0.06061 0.02430 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55322 0.78350 -0.21521 0.00000 22 10 H 1S -0.02250 0.55665 -0.55021 -0.59591 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.03722 3 1PY 0.00000 0.00000 1.14490 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98965 9 1PY 0.00000 0.00000 0.00000 1.04010 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 1.05614 14 1PY 0.00000 0.00000 0.00000 0.97362 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.13910 19 1PY 0.00000 0.00000 0.00000 1.04301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S 0.00000 0.85173 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.03722 3 1PY 1.14490 4 1PZ 1.02144 5 2 H 1S 0.84848 6 3 H 1S 0.85173 7 4 C 1S 1.10542 8 1PX 0.98965 9 1PY 1.04010 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10542 13 1PX 1.05614 14 1PY 0.97362 15 1PZ 0.97856 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.13910 19 1PY 1.04301 20 1PZ 1.02144 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323742 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848475 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113729 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 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 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323741 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.323742 2 H 0.151525 3 H 0.148270 4 C -0.113729 5 H 0.137676 6 C -0.113728 7 H 0.137675 8 C -0.323741 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023948 4 C 0.023947 6 C 0.023947 8 C -0.023947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0574 Y= 0.0453 Z= 0.0000 Tot= 0.0732 N-N= 7.070065510000D+01 E-N=-1.145167784825D+02 KE=-1.311495355321D+01 Symmetry A' KE=-1.164026483625D+01 Symmetry A" KE=-1.474688716962D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034435 -1.014436 2 O -0.940363 -0.918026 3 O -0.809634 -0.795560 4 O -0.676663 -0.666208 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489661 8 O -0.456013 -0.443482 9 O -0.439392 -0.426621 10 O -0.437408 -0.402449 11 O -0.351678 -0.334895 12 V 0.011034 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192094 16 V 0.213389 -0.227181 17 V 0.215572 -0.130118 18 V 0.215923 -0.165453 19 V 0.230048 -0.221605 20 V 0.232714 -0.178879 21 V 0.234021 -0.179247 22 V 0.244735 -0.191822 Total kinetic energy from orbitals=-1.311495355321D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038900 -0.000011030 0.000000000 2 1 0.000024085 0.000002455 0.000000000 3 1 0.000009257 0.000013786 0.000000000 4 6 -0.000055568 -0.000066990 0.000000000 5 1 0.000037180 0.000092074 0.000000000 6 6 -0.000073864 -0.000036428 0.000000000 7 1 0.000094797 0.000014541 0.000000000 8 6 -0.000020861 -0.000037097 0.000000000 9 1 0.000008098 0.000023247 0.000000000 10 1 0.000015775 0.000005443 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094797 RMS 0.000035874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098854 RMS 0.000026468 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01185 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34264 0.34265 0.35910 0.35910 0.35938 Eigenvalues --- 0.35950 0.35950 0.58270 0.58271 RFO step: Lambda=-7.42613210D-08 EMin= 1.18459938D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00001 0.00000 0.00004 0.00004 2.04226 R2 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R3 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52335 R4 2.06886 -0.00010 0.00000 -0.00029 -0.00029 2.06858 R5 2.77478 -0.00004 0.00000 -0.00011 -0.00011 2.77467 R6 2.06885 -0.00010 0.00000 -0.00028 -0.00028 2.06857 R7 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52335 R8 2.04222 0.00001 0.00000 0.00004 0.00004 2.04226 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 1.97496 -0.00002 0.00000 -0.00015 -0.00015 1.97481 A2 2.16083 0.00002 0.00000 0.00010 0.00010 2.16093 A3 2.14739 0.00001 0.00000 0.00005 0.00005 2.14744 A4 2.10106 0.00001 0.00000 0.00006 0.00006 2.10112 A5 2.18680 0.00000 0.00000 0.00001 0.00001 2.18681 A6 1.99533 -0.00001 0.00000 -0.00007 -0.00007 1.99526 A7 1.99532 -0.00001 0.00000 -0.00006 -0.00006 1.99526 A8 2.18679 0.00000 0.00000 0.00001 0.00001 2.18680 A9 2.10107 0.00001 0.00000 0.00005 0.00005 2.10112 A10 2.16083 0.00002 0.00000 0.00010 0.00010 2.16093 A11 2.14739 0.00001 0.00000 0.00005 0.00005 2.14744 A12 1.97496 -0.00002 0.00000 -0.00015 -0.00015 1.97481 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-3.713066D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8066 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0365 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3821 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2941 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3238 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3236 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2938 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3826 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8063 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1571 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 -0.865792 0.000000 2 1 0 1.887333 0.062203 0.000000 3 1 0 1.968738 -1.739671 0.000000 4 6 0 0.000000 -0.935155 0.000000 5 1 0 -0.503901 -1.907092 0.000000 6 6 0 -0.909485 0.217621 0.000000 7 1 0 -1.971993 -0.046270 0.000000 8 6 0 -0.531702 1.498370 0.000000 9 1 0 0.499701 1.821035 0.000000 10 1 0 -1.233759 2.319533 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111954 3.097761 2.478301 1.094796 0.000000 6 C 2.490937 2.801133 3.480684 1.468351 2.163077 7 H 3.405569 3.860850 4.289169 2.163070 2.370222 8 C 3.011352 2.813238 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801122 3.860848 10 H 4.091102 3.851851 5.170409 3.480683 4.289178 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080696 0.000000 10 H 2.126779 2.478309 1.080367 1.803714 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333500 0.865792 0.000000 2 1 0 1.887333 -0.062203 0.000000 3 1 0 1.968738 1.739671 0.000000 4 6 0 0.000000 0.935155 0.000000 5 1 0 -0.503901 1.907092 0.000000 6 6 0 -0.909485 -0.217621 0.000000 7 1 0 -1.971993 0.046270 0.000000 8 6 0 -0.531702 -1.498370 0.000000 9 1 0 0.499701 -1.821035 0.000000 10 1 0 -1.233759 -2.319533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7039347 5.8644281 4.5699743 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|HRC115|27-Jan-2018|0 ||# opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ||Title Card Required||0,1|C,1.3335,-0.865792,0.|H,1.887333,0.062203,0 .|H,1.968738,-1.739671,0.|C,0.,-0.935155,0.|H,-0.503901,-1.907092,0.|C ,-0.909485,0.217621,0.|H,-1.971993,-0.04627,0.|C,-0.531702,1.49837,0.| H,0.499701,1.821035,0.|H,-1.233759,2.319533,0.||Version=EM64W-G09RevD. 01|State=1-A'|HF=0.0469142|RMSD=1.464e-009|RMSF=3.587e-005|Dipole=-0.0 225996,-0.0178324,0.|PG=CS [SG(C4H6)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 27 18:49:34 2018.