Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4240. 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. 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 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Exercise_1_cisbutadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -3.05505 -0.77871 1.11553 C -2.66769 -0.17572 0. H -2.80828 -0.39457 2.1144 H -3.64867 -1.70272 1.1155 H -2.91448 -0.55985 -0.99886 C -1.83532 1.11995 0.00004 C -1.44798 1.72284 1.11563 H -1.58854 1.50414 -0.9988 H -0.85438 2.64687 1.11565 H -1.69475 1.33865 2.11447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5661 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -179.9996 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 0.0017 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0016 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 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 -3.055054 -0.778709 1.115531 2 6 0 -2.667694 -0.175719 0.000000 3 1 0 -2.808284 -0.394570 2.114396 4 1 0 -3.648667 -1.702725 1.115505 5 1 0 -2.914480 -0.559848 -0.998865 6 6 0 -1.835318 1.119947 0.000036 7 6 0 -1.447979 1.722840 1.115627 8 1 0 -1.588545 1.504138 -0.998804 9 1 0 -0.854377 2.646867 1.115653 10 1 0 -1.694749 1.338646 2.114467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 C 2.973287 2.517311 2.707655 4.071550 3.439820 8 H 3.439833 2.232508 3.845109 4.358712 2.453190 9 H 4.071554 3.535505 3.750410 5.169817 4.358696 10 H 2.707673 2.776850 2.060097 3.750421 3.845108 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 -1.486651 -0.520587 0.000001 2 6 0 -0.769992 0.594963 -0.000001 3 1 0 -1.030052 -1.519440 0.000027 4 1 0 -2.584914 -0.520591 -0.000002 5 1 0 -1.226591 1.593815 -0.000008 6 6 0 0.770008 0.594968 -0.000002 7 6 0 1.486636 -0.520602 -0.000002 8 1 0 1.226599 1.593821 0.000019 9 1 0 2.584903 -0.520599 0.000016 10 1 0 1.030045 -1.519455 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9709647 5.8825528 4.5440724 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.809363407561 -0.983767639435 0.000001234541 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 C2 Shell 2 SP 6 bf 5 - 8 -1.455073325870 1.124316913546 -0.000001752385 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 H3 Shell 3 S 6 bf 9 - 9 -1.946515415048 -2.871325287073 0.000051409338 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 H4 Shell 4 S 6 bf 10 - 10 -4.884779883372 -0.983774974050 -0.000004664301 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 H5 Shell 5 S 6 bf 11 - 11 -2.317921306405 3.011874542866 -0.000016004563 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 1.455104922566 1.124327193477 -0.000004072336 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 C7 Shell 7 SP 6 bf 16 - 19 2.809334949461 -0.983795954346 -0.000003231526 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 H8 Shell 8 S 6 bf 20 - 20 2.317936874637 3.011885023690 0.000035126263 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 H9 Shell 9 S 6 bf 21 - 21 4.884757913709 -0.983788619099 0.000031026040 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 1.946502984897 -2.871353765784 -0.000049962541 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.4337942466 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.510447546124E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.02348 -0.93490 -0.79274 -0.67213 -0.61640 Alpha occ. eigenvalues -- -0.54613 -0.52024 -0.45782 -0.43129 -0.43128 Alpha occ. eigenvalues -- -0.35672 Alpha virt. eigenvalues -- 0.01824 0.07206 0.14683 0.19110 0.21060 Alpha virt. eigenvalues -- 0.21548 0.21807 0.22508 0.22921 0.23235 Alpha virt. eigenvalues -- 0.24412 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02348 -0.93490 -0.79274 -0.67213 -0.61640 1 1 C 1S 0.38938 0.47208 0.34574 0.24961 0.06359 2 1PX 0.11056 0.01950 -0.08707 -0.11973 -0.37882 3 1PY 0.11185 0.11664 -0.15984 -0.32163 0.13632 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.48851 0.34015 -0.31244 -0.30770 -0.01293 6 1PX 0.03921 -0.21400 -0.19937 0.15193 -0.32158 7 1PY -0.11162 -0.11562 -0.24821 -0.15613 0.27074 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.16091 0.15783 0.23251 0.25348 -0.15485 10 4 H 1S 0.12772 0.20537 0.20791 0.19856 0.27248 11 5 H 1S 0.16969 0.14563 -0.22598 -0.27221 0.24241 12 6 C 1S 0.48852 -0.34015 -0.31244 0.30770 -0.01293 13 1PX -0.03921 -0.21399 0.19937 0.15194 0.32157 14 1PY -0.11163 0.11562 -0.24822 0.15613 0.27074 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.38939 -0.47207 0.34575 -0.24960 0.06359 17 1PX -0.11056 0.01949 0.08707 -0.11971 0.37883 18 1PY 0.11186 -0.11664 -0.15984 0.32163 0.13630 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 20 8 H 1S 0.16970 -0.14562 -0.22598 0.27222 0.24240 21 9 H 1S 0.12773 -0.20537 0.20791 -0.19854 0.27249 22 10 H 1S 0.16091 -0.15783 0.23252 -0.25349 -0.15484 6 7 8 9 10 O O O O O Eigenvalues -- -0.54613 -0.52024 -0.45782 -0.43129 -0.43128 1 1 C 1S -0.01771 0.03660 0.01721 -0.00042 0.00000 2 1PX 0.09693 0.48676 -0.16277 0.32063 -0.00214 3 1PY 0.44505 0.02031 0.39841 -0.08532 0.00058 4 1PZ -0.00001 0.00001 -0.00002 0.00299 0.44970 5 2 C 1S 0.00164 0.04516 -0.08295 -0.06038 0.00040 6 1PX -0.26165 0.02373 -0.01162 -0.45239 0.00299 7 1PY -0.33751 -0.31185 -0.32935 0.13103 -0.00087 8 1PZ 0.00000 0.00001 -0.00001 0.00362 0.54566 9 3 H 1S -0.28323 0.12680 -0.30668 0.19723 -0.00131 10 4 H 1S -0.08502 -0.33199 0.13425 -0.27021 0.00180 11 5 H 1S -0.14959 -0.18752 -0.29480 0.22921 -0.00152 12 6 C 1S 0.00164 -0.04516 0.08295 -0.06038 0.00040 13 1PX 0.26165 0.02374 -0.01155 0.45239 -0.00300 14 1PY -0.33752 0.31187 0.32934 0.13097 -0.00087 15 1PZ 0.00000 0.00001 -0.00001 0.00361 0.54566 16 7 C 1S -0.01772 -0.03661 -0.01721 -0.00041 0.00000 17 1PX -0.09690 0.48675 -0.16282 -0.32063 0.00211 18 1PY 0.44507 -0.02033 -0.39839 -0.08527 0.00055 19 1PZ 0.00000 0.00001 -0.00002 0.00297 0.44970 20 8 H 1S -0.14960 0.18754 0.29482 0.22917 -0.00151 21 9 H 1S -0.08500 0.33198 -0.13429 -0.27021 0.00178 22 10 H 1S -0.28325 -0.12678 0.30669 0.19720 -0.00130 11 12 13 14 15 O V V V V Eigenvalues -- -0.35672 0.01824 0.07206 0.14683 0.19110 1 1 C 1S 0.00000 0.00000 0.00000 -0.02028 -0.02516 2 1PX -0.00001 0.00000 0.00000 0.10758 0.04702 3 1PY 0.00001 0.00001 -0.00001 -0.00856 -0.32860 4 1PZ 0.55831 0.54567 -0.43393 0.00000 0.00001 5 2 C 1S 0.00000 0.00000 0.00000 0.30005 -0.05347 6 1PX 0.00000 0.00000 0.00000 0.58942 0.01186 7 1PY 0.00000 0.00000 0.00000 -0.01002 -0.36090 8 1PZ 0.43393 -0.44971 0.55831 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.08382 -0.31074 10 4 H 1S 0.00000 0.00000 0.00000 0.20782 0.08140 11 5 H 1S -0.00001 0.00000 0.00000 0.01331 0.39085 12 6 C 1S 0.00000 0.00000 0.00000 -0.30003 -0.05348 13 1PX 0.00000 0.00000 0.00000 0.58943 -0.01188 14 1PY 0.00000 0.00001 0.00001 0.01000 -0.36088 15 1PZ -0.43393 -0.44971 -0.55830 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.02026 -0.02515 17 1PX 0.00001 -0.00001 -0.00001 0.10760 -0.04704 18 1PY 0.00001 -0.00001 -0.00001 0.00854 -0.32857 19 1PZ -0.55830 0.54568 0.43393 0.00001 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 -0.01330 0.39084 21 9 H 1S 0.00000 0.00000 0.00000 -0.20782 0.08140 22 10 H 1S 0.00000 0.00000 0.00000 0.08382 -0.31073 16 17 18 19 20 V V V V V Eigenvalues -- 0.21060 0.21548 0.21807 0.22508 0.22921 1 1 C 1S -0.11019 -0.02037 0.11477 0.43252 -0.25274 2 1PX -0.18944 -0.44803 0.18657 0.06879 0.34286 3 1PY 0.09148 -0.16105 0.43746 -0.13138 -0.08789 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.31386 0.23022 -0.30285 -0.03928 0.01848 6 1PX -0.03910 -0.12554 0.14127 0.04309 -0.24683 7 1PY 0.23057 -0.17127 0.29320 0.24196 0.06380 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.27372 0.07217 0.23670 -0.39503 -0.02271 10 4 H 1S -0.10053 -0.40668 0.07670 -0.23081 0.47123 11 5 H 1S -0.45309 -0.06396 0.03566 -0.14013 -0.15139 12 6 C 1S -0.31395 0.23031 0.30270 -0.03927 -0.01854 13 1PX -0.03915 0.12558 0.14118 -0.04312 -0.24687 14 1PY -0.23051 -0.17154 -0.29313 0.24196 -0.06384 15 1PZ -0.00001 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.11023 -0.02040 -0.11476 0.43257 0.25269 17 1PX -0.18959 0.44810 0.18629 -0.06871 0.34287 18 1PY -0.09142 -0.16134 -0.43738 -0.13136 0.08797 19 1PZ 0.00000 0.00001 0.00000 0.00000 0.00001 20 8 H 1S 0.45312 -0.06381 -0.03559 -0.14012 0.15147 21 9 H 1S 0.10065 -0.40671 -0.07645 -0.23091 -0.47120 22 10 H 1S -0.27376 0.07194 -0.23676 -0.39502 0.02281 21 22 V V Eigenvalues -- 0.23235 0.24412 1 1 C 1S 0.19065 0.35159 2 1PX -0.12958 0.14851 3 1PY 0.29460 -0.12769 4 1PZ 0.00000 0.00001 5 2 C 1S -0.32015 -0.01109 6 1PX 0.25382 -0.02424 7 1PY -0.05818 0.33654 8 1PZ 0.00000 0.00000 9 3 H 1S 0.13841 -0.40272 10 4 H 1S -0.24630 -0.09455 11 5 H 1S 0.33167 -0.23005 12 6 C 1S -0.32015 0.01107 13 1PX -0.25377 -0.02426 14 1PY -0.05813 -0.33655 15 1PZ -0.00001 0.00000 16 7 C 1S 0.19062 -0.35159 17 1PX 0.12953 0.14850 18 1PY 0.29460 0.12770 19 1PZ 0.00001 0.00001 20 8 H 1S 0.33162 0.23007 21 9 H 1S -0.24623 0.09456 22 10 H 1S 0.13840 0.40272 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12461 2 1PX -0.03731 1.10732 3 1PY -0.05702 -0.04751 1.07638 4 1PZ 0.00000 0.00000 0.00000 1.02789 5 2 C 1S 0.33074 0.29173 0.43043 0.00000 1.11876 6 1PX -0.26344 -0.07165 -0.32681 0.00000 -0.01003 7 1PY -0.43356 -0.33150 -0.39622 0.00001 0.06600 8 1PZ 0.00000 -0.00001 0.00001 0.97532 0.00000 9 3 H 1S 0.55055 0.35272 -0.73177 0.00001 0.00488 10 4 H 1S 0.55446 -0.81061 0.02051 0.00000 -0.01455 11 5 H 1S -0.01045 -0.00452 -0.02941 0.00000 0.57113 12 6 C 1S -0.00526 -0.02409 0.00438 0.00000 0.24156 13 1PX 0.01372 0.03596 0.01497 0.00000 -0.46001 14 1PY 0.00899 -0.00450 0.00704 0.00000 -0.02178 15 1PZ 0.00000 0.00000 0.00000 0.00626 0.00000 16 7 C 1S -0.02256 -0.01465 0.01346 0.00000 -0.00526 17 1PX 0.01465 0.00526 -0.00923 0.00000 0.02409 18 1PY 0.01346 0.00923 -0.02838 0.00000 0.00438 19 1PZ 0.00000 0.00000 0.00000 -0.21893 0.00000 20 8 H 1S 0.03411 0.02691 0.03749 0.00000 -0.02599 21 9 H 1S 0.00779 0.00227 -0.00686 0.00000 0.05491 22 10 H 1S 0.00198 0.01523 -0.00086 0.00000 -0.02253 6 7 8 9 10 6 1PX 0.97480 7 1PY -0.03095 1.04384 8 1PZ 0.00000 0.00000 0.97211 9 3 H 1S 0.01187 0.01495 0.00000 0.84470 10 4 H 1S -0.00559 0.01154 0.00000 -0.00608 0.84775 11 5 H 1S -0.32870 0.72907 -0.00001 0.09083 -0.01988 12 6 C 1S 0.46000 -0.02178 0.00000 -0.02253 0.05491 13 1PX -0.69649 0.02068 0.00000 0.03332 -0.08728 14 1PY -0.02068 0.06997 0.00000 0.00040 -0.00673 15 1PZ 0.00000 0.00000 0.21893 0.00000 0.00000 16 7 C 1S -0.01372 0.00899 0.00000 0.00198 0.00779 17 1PX 0.03595 0.00451 0.00000 -0.01524 -0.00227 18 1PY -0.01497 0.00704 0.00000 -0.00086 -0.00685 19 1PZ 0.00000 0.00000 0.00626 0.00000 0.00000 20 8 H 1S -0.03446 0.00411 0.00000 0.00836 -0.01401 21 9 H 1S 0.08728 -0.00673 0.00000 -0.00397 0.00838 22 10 H 1S -0.03332 0.00040 0.00000 0.04750 -0.00397 11 12 13 14 15 11 5 H 1S 0.86185 12 6 C 1S -0.02599 1.11876 13 1PX 0.03446 0.01004 0.97480 14 1PY 0.00411 0.06601 0.03095 1.04384 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97211 16 7 C 1S 0.03411 0.33074 0.26343 -0.43356 0.00000 17 1PX -0.02691 -0.29172 -0.07164 0.33149 -0.00001 18 1PY 0.03749 0.43043 0.32681 -0.39623 -0.00001 19 1PZ 0.00000 -0.00001 -0.00001 -0.00001 0.97532 20 8 H 1S -0.00771 0.57113 0.32870 0.72906 0.00001 21 9 H 1S -0.01401 -0.01454 0.00560 0.01154 0.00000 22 10 H 1S 0.00836 0.00488 -0.01187 0.01495 0.00000 16 17 18 19 20 16 7 C 1S 1.12461 17 1PX 0.03731 1.10732 18 1PY -0.05702 0.04751 1.07637 19 1PZ 0.00000 0.00000 0.00000 1.02789 20 8 H 1S -0.01045 0.00452 -0.02942 0.00000 0.86184 21 9 H 1S 0.55446 0.81061 0.02051 0.00001 -0.01988 22 10 H 1S 0.55055 -0.35272 -0.73177 -0.00002 0.09083 21 22 21 9 H 1S 0.84775 22 10 H 1S -0.00608 0.84470 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12461 2 1PX 0.00000 1.10732 3 1PY 0.00000 0.00000 1.07638 4 1PZ 0.00000 0.00000 0.00000 1.02789 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11876 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 0.97480 7 1PY 0.00000 1.04384 8 1PZ 0.00000 0.00000 0.97211 9 3 H 1S 0.00000 0.00000 0.00000 0.84470 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84775 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86185 12 6 C 1S 0.00000 1.11876 13 1PX 0.00000 0.00000 0.97480 14 1PY 0.00000 0.00000 0.00000 1.04384 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97211 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.12461 17 1PX 0.00000 1.10732 18 1PY 0.00000 0.00000 1.07637 19 1PZ 0.00000 0.00000 0.00000 1.02789 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86184 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 0.84775 22 10 H 1S 0.00000 0.84470 Gross orbital populations: 1 1 1 C 1S 1.12461 2 1PX 1.10732 3 1PY 1.07638 4 1PZ 1.02789 5 2 C 1S 1.11876 6 1PX 0.97480 7 1PY 1.04384 8 1PZ 0.97211 9 3 H 1S 0.84470 10 4 H 1S 0.84775 11 5 H 1S 0.86185 12 6 C 1S 1.11876 13 1PX 0.97480 14 1PY 1.04384 15 1PZ 0.97211 16 7 C 1S 1.12461 17 1PX 1.10732 18 1PY 1.07637 19 1PZ 1.02789 20 8 H 1S 0.86184 21 9 H 1S 0.84775 22 10 H 1S 0.84470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336196 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109519 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844697 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847747 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861845 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109516 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.336194 0.000000 0.000000 0.000000 8 H 0.000000 0.861843 0.000000 0.000000 9 H 0.000000 0.000000 0.847749 0.000000 10 H 0.000000 0.000000 0.000000 0.844695 Mulliken charges: 1 1 C -0.336196 2 C -0.109519 3 H 0.155303 4 H 0.152253 5 H 0.138155 6 C -0.109516 7 C -0.336194 8 H 0.138157 9 H 0.152251 10 H 0.155305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028639 2 C 0.028636 6 C 0.028641 7 C -0.028638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0735 Z= 0.0000 Tot= 0.0735 N-N= 7.043379424658D+01 E-N=-1.141451202105D+02 KE=-1.305412018048D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.023484 -1.004468 2 O -0.934897 -0.912445 3 O -0.792736 -0.783982 4 O -0.672134 -0.666055 5 O -0.616404 -0.582915 6 O -0.546127 -0.484220 7 O -0.520239 -0.487769 8 O -0.457820 -0.447136 9 O -0.431288 -0.421113 10 O -0.431283 -0.398584 11 O -0.356719 -0.338374 12 V 0.018237 -0.243774 13 V 0.072065 -0.207509 14 V 0.146830 -0.178570 15 V 0.191096 -0.203896 16 V 0.210599 -0.228113 17 V 0.215478 -0.165466 18 V 0.218073 -0.131952 19 V 0.225079 -0.215684 20 V 0.229208 -0.189494 21 V 0.232349 -0.180059 22 V 0.244120 -0.185065 Total kinetic energy from orbitals=-1.305412018048D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004631439 -0.007205806 0.009436082 2 6 0.022776401 0.035450555 -0.009342354 3 1 -0.003085269 -0.004804344 -0.006632788 4 1 0.004980345 0.007751967 0.001644729 5 1 0.002062612 0.003210272 0.004893306 6 6 -0.022781012 -0.035456004 -0.009337557 7 6 0.004634748 0.007212427 0.009431829 8 1 -0.002061201 -0.003209507 0.004893711 9 1 -0.004979868 -0.007752449 0.001646242 10 1 0.003084685 0.004802887 -0.006633200 ------------------------------------------------------------------- Cartesian Forces: Max 0.035456004 RMS 0.012187893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040890941 RMS 0.008268607 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-7.52484464D-03 EMin= 2.36824094D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04022180 RMS(Int)= 0.00043704 Iteration 2 RMS(Cart)= 0.00055491 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R2 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05115 R3 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R4 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05799 R5 2.91018 -0.04089 0.00000 -0.13970 -0.13970 2.77048 R6 2.50562 0.00648 0.00000 0.01058 0.01058 2.51620 R7 2.07542 -0.00604 0.00000 -0.01743 -0.01743 2.05798 R8 2.07542 -0.00921 0.00000 -0.02661 -0.02661 2.04881 R9 2.07542 -0.00841 0.00000 -0.02428 -0.02428 2.05114 A1 2.14180 0.00223 0.00000 0.01332 0.01332 2.15512 A2 2.14183 0.00059 0.00000 0.00352 0.00352 2.14536 A3 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 A4 2.14180 -0.00110 0.00000 -0.00250 -0.00250 2.13930 A5 2.14183 0.00519 0.00000 0.02279 0.02279 2.16462 A6 1.99956 -0.00408 0.00000 -0.02029 -0.02029 1.97926 A7 2.14180 0.00519 0.00000 0.02281 0.02281 2.16461 A8 1.99956 -0.00408 0.00000 -0.02029 -0.02029 1.97926 A9 2.14183 -0.00111 0.00000 -0.00252 -0.00252 2.13931 A10 2.14180 0.00059 0.00000 0.00355 0.00355 2.14535 A11 2.14183 0.00223 0.00000 0.01330 0.01330 2.15513 A12 1.99956 -0.00282 0.00000 -0.01685 -0.01685 1.98271 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.040891 0.000450 NO RMS Force 0.008269 0.000300 NO Maximum Displacement 0.096970 0.001800 NO RMS Displacement 0.040203 0.001200 NO Predicted change in Energy=-3.859361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050418 -0.771483 1.114240 2 6 0 -2.647720 -0.144625 0.010694 3 1 0 -2.825949 -0.422083 2.117072 4 1 0 -3.636304 -1.683486 1.093324 5 1 0 -2.881516 -0.508539 -0.988764 6 6 0 -1.855306 1.088850 0.010734 7 6 0 -1.452617 1.715624 1.114331 8 1 0 -1.621506 1.452824 -0.988698 9 1 0 -0.866724 2.627629 1.093477 10 1 0 -1.677085 1.366159 2.117136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331514 0.000000 3 H 1.085420 2.132036 0.000000 4 H 1.084182 2.125437 1.815453 0.000000 5 H 2.126098 1.089041 3.107536 2.507050 0.000000 6 C 2.471205 1.466076 2.767982 3.468401 2.145636 7 C 2.956124 2.471197 2.731543 4.040159 3.378115 8 H 3.378118 2.145633 3.822534 4.269739 2.331216 9 H 4.040162 3.468394 3.766571 5.124089 4.269738 10 H 2.731548 2.767977 2.125488 3.766572 3.822533 6 7 8 9 10 6 C 0.000000 7 C 1.331515 0.000000 8 H 1.089038 2.126104 0.000000 9 H 2.125433 1.084185 2.507053 0.000000 10 H 2.132040 1.085417 3.107540 1.815453 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 -1.478064 -0.516165 0.000003 2 6 0 -0.733035 0.587403 -0.000003 3 1 0 -1.062745 -1.518985 0.000017 4 1 0 -2.562045 -0.495281 -0.000008 5 1 0 -1.165608 1.586848 -0.000014 6 6 0 0.733041 0.587405 0.000004 7 6 0 1.478059 -0.516170 -0.000003 8 1 0 1.165608 1.586850 0.000011 9 1 0 2.562044 -0.495284 0.000004 10 1 0 1.062743 -1.518987 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3103639 6.0470675 4.6597158 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.9074598987 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_1_cisbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.473747093150E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003592768 -0.005592821 0.003425213 2 6 0.001093872 0.001702606 -0.001597848 3 1 -0.000877406 -0.001365822 -0.001682486 4 1 0.000992986 0.001546036 0.000704677 5 1 -0.002081066 -0.003239517 -0.000850495 6 6 -0.001095329 -0.001704969 -0.001594638 7 6 0.003595164 0.005595499 0.003423015 8 1 0.002081512 0.003240549 -0.000850913 9 1 -0.000993717 -0.001546853 0.000705148 10 1 0.000876751 0.001365292 -0.001681673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595499 RMS 0.002414907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008259934 RMS 0.002870193 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.67D-03 DEPred=-3.86D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8154D-01 Trust test= 9.51D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01773 0.01773 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15208 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16292 0.19796 0.22000 Eigenvalues --- 0.32209 0.33205 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39281 0.60320 0.60481 RFO step: Lambda=-8.29743051D-04 EMin= 2.36824094D-03 Quartic linear search produced a step of -0.06832. Iteration 1 RMS(Cart)= 0.03694428 RMS(Int)= 0.00029315 Iteration 2 RMS(Cart)= 0.00035436 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R2 2.05115 -0.00218 0.00166 -0.01055 -0.00889 2.04225 R3 2.04881 -0.00185 0.00182 -0.01010 -0.00828 2.04052 R4 2.05799 0.00231 0.00119 0.00304 0.00423 2.06222 R5 2.77048 0.00826 0.00954 0.00021 0.00975 2.78024 R6 2.51620 0.00563 -0.00072 0.01060 0.00988 2.52608 R7 2.05798 0.00231 0.00119 0.00305 0.00424 2.06222 R8 2.04881 -0.00185 0.00182 -0.01011 -0.00829 2.04053 R9 2.05114 -0.00217 0.00166 -0.01055 -0.00889 2.04225 A1 2.15512 0.00071 -0.00091 0.00682 0.00591 2.16103 A2 2.14536 0.00033 -0.00024 0.00261 0.00237 2.14773 A3 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 A4 2.13930 -0.00564 0.00017 -0.02941 -0.02924 2.11006 A5 2.16462 0.00471 -0.00156 0.02432 0.02276 2.18738 A6 1.97926 0.00093 0.00139 0.00509 0.00648 1.98574 A7 2.16461 0.00471 -0.00156 0.02433 0.02277 2.18738 A8 1.97926 0.00093 0.00139 0.00509 0.00648 1.98574 A9 2.13931 -0.00565 0.00017 -0.02942 -0.02925 2.11006 A10 2.14535 0.00033 -0.00024 0.00263 0.00238 2.14773 A11 2.15513 0.00071 -0.00091 0.00681 0.00590 2.16103 A12 1.98271 -0.00104 0.00115 -0.00943 -0.00828 1.97442 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D5 0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.008260 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.097176 0.001800 NO RMS Displacement 0.036878 0.001200 NO Predicted change in Energy=-4.322375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066920 -0.797167 1.111859 2 6 0 -2.649113 -0.146800 0.021290 3 1 0 -2.858989 -0.473507 2.121785 4 1 0 -3.650088 -1.704936 1.069022 5 1 0 -2.886889 -0.516915 -0.977395 6 6 0 -1.853914 1.091020 0.021333 7 6 0 -1.436112 1.741310 1.111949 8 1 0 -1.616134 1.461200 -0.977325 9 1 0 -0.852941 2.649082 1.069177 10 1 0 -1.644046 1.417581 2.121851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336741 0.000000 3 H 1.080714 2.136085 0.000000 4 H 1.079798 2.127787 1.802932 0.000000 5 H 2.115640 1.091281 3.099609 2.486301 0.000000 6 C 2.495171 1.471238 2.805319 3.484431 2.156374 7 C 3.017184 2.495169 2.819532 4.096358 3.401425 8 H 3.401425 2.156373 3.859049 4.283564 2.351118 9 H 4.096359 3.484431 3.857820 5.175085 4.283566 10 H 2.819532 2.805317 2.247732 3.857818 3.859049 6 7 8 9 10 6 C 0.000000 7 C 1.336742 0.000000 8 H 1.091280 2.115641 0.000000 9 H 2.127788 1.079800 2.486302 0.000000 10 H 2.136085 1.080712 3.099608 1.802932 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 -1.508593 -0.511047 0.000005 2 6 0 -0.735619 0.579544 -0.000006 3 1 0 -1.123866 -1.520961 0.000020 4 1 0 -2.587542 -0.468242 -0.000006 5 1 0 -1.175559 1.578217 -0.000021 6 6 0 0.735620 0.579545 0.000007 7 6 0 1.508592 -0.511047 -0.000004 8 1 0 1.175559 1.578217 0.000019 9 1 0 2.587543 -0.468243 0.000003 10 1 0 1.123866 -1.520960 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6766762 5.8469517 4.5580313 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.6740511177 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_1_cisbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.469543480963E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000801223 0.001246511 -0.001973580 2 6 0.000828747 0.001290919 0.003141782 3 1 0.000052305 0.000081636 -0.000132180 4 1 -0.000111915 -0.000174023 -0.000109360 5 1 -0.000821771 -0.001279392 -0.000926738 6 6 -0.000828951 -0.001291679 0.003142801 7 6 -0.000800516 -0.001245481 -0.001974627 8 1 0.000821911 0.001279856 -0.000927246 9 1 0.000111480 0.000173459 -0.000109292 10 1 -0.000052513 -0.000081806 -0.000131560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142801 RMS 0.001199251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600637 RMS 0.000870328 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.20D-04 DEPred=-4.32D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 8.0985D-01 1.8176D-01 Trust test= 9.73D-01 RLast= 6.06D-02 DXMaxT set to 4.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01744 0.01744 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.12068 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.21011 0.22000 Eigenvalues --- 0.31691 0.33873 0.33875 0.33875 0.33875 Eigenvalues --- 0.34697 0.39331 0.60481 0.70664 RFO step: Lambda=-6.98713934D-05 EMin= 2.36824094D-03 Quartic linear search produced a step of -0.01901. Iteration 1 RMS(Cart)= 0.00422350 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R2 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 R3 2.04052 0.00021 0.00016 -0.00045 -0.00029 2.04023 R4 2.06222 0.00146 -0.00008 0.00455 0.00447 2.06670 R5 2.78024 -0.00139 -0.00019 -0.00466 -0.00485 2.77539 R6 2.52608 -0.00260 -0.00019 -0.00309 -0.00328 2.52280 R7 2.06222 0.00146 -0.00008 0.00456 0.00448 2.06670 R8 2.04053 0.00021 0.00016 -0.00045 -0.00029 2.04024 R9 2.04225 -0.00009 0.00017 -0.00136 -0.00119 2.04106 A1 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A2 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A3 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 A4 2.11006 -0.00081 0.00056 -0.00846 -0.00791 2.10215 A5 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A6 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A7 2.18738 -0.00048 -0.00043 0.00043 0.00000 2.18738 A8 1.98574 0.00129 -0.00012 0.00803 0.00791 1.99365 A9 2.11006 -0.00081 0.00056 -0.00847 -0.00791 2.10215 A10 2.14773 -0.00004 -0.00005 0.00001 -0.00004 2.14769 A11 2.16103 -0.00012 -0.00011 -0.00002 -0.00013 2.16090 A12 1.97442 0.00016 0.00016 0.00001 0.00017 1.97459 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 D6 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D7 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.012055 0.001800 NO RMS Displacement 0.004229 0.001200 NO Predicted change in Energy=-3.516706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065685 -0.795242 1.111157 2 6 0 -2.648419 -0.145723 0.022004 3 1 0 -2.857811 -0.471657 2.120443 4 1 0 -3.648769 -1.702881 1.068285 5 1 0 -2.890975 -0.523293 -0.975330 6 6 0 -1.854607 1.089940 0.022048 7 6 0 -1.437346 1.739385 1.111247 8 1 0 -1.612048 1.467580 -0.975259 9 1 0 -0.854262 2.647029 1.068440 10 1 0 -1.645224 1.415731 2.120510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335006 0.000000 3 H 1.080082 2.133899 0.000000 4 H 1.079646 2.126064 1.802378 0.000000 5 H 2.111376 1.093649 3.096381 2.478315 0.000000 6 C 2.491341 1.468673 2.801476 3.480443 2.161329 7 C 3.012610 2.491341 2.815120 4.091630 3.403903 8 H 3.403902 2.161329 3.859525 4.286739 2.366269 9 H 4.091630 3.480443 3.853195 5.170202 4.286739 10 H 2.815120 2.801475 2.243345 3.853195 3.859525 6 7 8 9 10 6 C 0.000000 7 C 1.335006 0.000000 8 H 1.093649 2.111375 0.000000 9 H 2.126064 1.079646 2.478315 0.000000 10 H 2.133899 1.080082 3.096381 1.802378 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 -1.506305 -0.510341 0.000006 2 6 0 -0.734336 0.578835 -0.000007 3 1 0 -1.121673 -1.519616 0.000029 4 1 0 -2.585101 -0.467501 -0.000005 5 1 0 -1.183134 1.576155 -0.000030 6 6 0 0.734337 0.578835 0.000007 7 6 0 1.506305 -0.510341 -0.000006 8 1 0 1.183134 1.576155 0.000031 9 1 0 2.585101 -0.467502 0.000007 10 1 0 1.121672 -1.519615 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7273796 5.8611986 4.5691532 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.7084217172 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_1_cisbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.469168053604E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000035903 0.000056029 0.000052780 2 6 0.000299028 0.000465129 0.000039468 3 1 0.000069338 0.000107932 0.000345385 4 1 -0.000213935 -0.000333031 -0.000023117 5 1 -0.000172176 -0.000268006 -0.000414538 6 6 -0.000299123 -0.000465133 0.000039704 7 6 -0.000035890 -0.000055812 0.000052589 8 1 0.000172277 0.000268058 -0.000414721 9 1 0.000213890 0.000332861 -0.000023092 10 1 -0.000069311 -0.000108026 0.000345541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465133 RMS 0.000242340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508957 RMS 0.000220067 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-05 DEPred=-3.52D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.0985D-01 5.5192D-02 Trust test= 1.07D+00 RLast= 1.84D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01732 0.01732 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11350 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.20641 0.22000 Eigenvalues --- 0.30977 0.33076 0.33875 0.33875 0.33875 Eigenvalues --- 0.33893 0.39642 0.60481 0.77387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.74229814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07292 -0.07292 Iteration 1 RMS(Cart)= 0.00131324 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R2 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 R3 2.04023 0.00040 -0.00002 0.00119 0.00117 2.04140 R4 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R5 2.77539 -0.00003 -0.00035 -0.00021 -0.00056 2.77483 R6 2.52280 0.00042 -0.00024 0.00084 0.00060 2.52339 R7 2.06670 0.00051 0.00033 0.00152 0.00184 2.06854 R8 2.04024 0.00040 -0.00002 0.00119 0.00117 2.04140 R9 2.04106 0.00037 -0.00009 0.00112 0.00103 2.04209 A1 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A2 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A3 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 A4 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A5 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A6 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A7 2.18738 -0.00016 0.00000 -0.00066 -0.00066 2.18672 A8 1.99365 0.00020 0.00058 0.00107 0.00165 1.99530 A9 2.10215 -0.00005 -0.00058 -0.00041 -0.00099 2.10116 A10 2.14769 -0.00001 0.00000 -0.00007 -0.00007 2.14762 A11 2.16090 0.00001 -0.00001 0.00010 0.00009 2.16099 A12 1.97459 0.00000 0.00001 -0.00003 -0.00002 1.97457 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 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D6 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D7 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D8 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.003029 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-2.527310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065316 -0.794663 1.111313 2 6 0 -2.648336 -0.145599 0.021392 3 1 0 -2.857036 -0.470426 2.120889 4 1 0 -3.648744 -1.702846 1.069054 5 1 0 -2.891991 -0.524896 -0.976089 6 6 0 -1.854691 1.089818 0.021436 7 6 0 -1.437715 1.738807 1.111403 8 1 0 -1.611032 1.469182 -0.976018 9 1 0 -0.854286 2.646992 1.069208 10 1 0 -1.646000 1.414501 2.120956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080627 2.134703 0.000000 4 H 1.080264 2.126835 1.803335 0.000000 5 H 2.111886 1.094624 3.097654 2.478477 0.000000 6 C 2.490926 1.468376 2.801206 3.480675 2.162948 7 C 3.011238 2.490926 2.813227 4.090894 3.405421 8 H 3.405421 2.162948 3.860756 4.289097 2.370064 9 H 4.090894 3.480675 3.851666 5.170114 4.289097 10 H 2.813227 2.801206 2.240437 3.851666 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 -1.505619 -0.510649 0.000008 2 6 0 -0.734188 0.579295 -0.000011 3 1 0 -1.120218 -1.520214 0.000041 4 1 0 -2.585057 -0.468422 -0.000008 5 1 0 -1.185032 1.576762 -0.000043 6 6 0 0.734188 0.579295 0.000011 7 6 0 1.505619 -0.510649 -0.000008 8 1 0 1.185032 1.576762 0.000042 9 1 0 2.585057 -0.468422 0.000007 10 1 0 1.120218 -1.520214 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023025 5.8647896 4.5701143 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.7016129171 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_1_cisbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.469142166770E-01 A.U. after 9 cycles NFock= 8 Conv=0.18D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000024410 0.000038085 -0.000060343 2 6 0.000002186 0.000003477 0.000011770 3 1 0.000013357 0.000020821 0.000048809 4 1 -0.000025870 -0.000040298 -0.000014285 5 1 0.000004634 0.000007141 0.000014043 6 6 -0.000002118 -0.000003502 0.000011820 7 6 -0.000024350 -0.000038135 -0.000060366 8 1 -0.000004687 -0.000007115 0.000014021 9 1 0.000025834 0.000040325 -0.000014278 10 1 -0.000013397 -0.000020799 0.000048809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060366 RMS 0.000027817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054423 RMS 0.000021587 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.59D-06 DEPred=-2.53D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-03 DXNew= 8.0985D-01 1.3736D-02 Trust test= 1.02D+00 RLast= 4.58D-03 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01730 0.01730 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11323 0.15913 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.20899 0.22000 Eigenvalues --- 0.30411 0.32387 0.33875 0.33875 0.33875 Eigenvalues --- 0.33884 0.39515 0.60481 0.79409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.61989324D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02579 -0.02640 0.00061 Iteration 1 RMS(Cart)= 0.00008472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R2 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 R3 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R4 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R5 2.77483 -0.00003 -0.00001 -0.00005 -0.00006 2.77476 R6 2.52339 -0.00003 0.00002 -0.00007 -0.00005 2.52334 R7 2.06854 -0.00002 0.00004 -0.00008 -0.00004 2.06850 R8 2.04140 0.00005 0.00003 0.00013 0.00016 2.04156 R9 2.04209 0.00005 0.00003 0.00015 0.00018 2.04227 A1 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A2 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A3 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 A4 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A5 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A6 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A7 2.18672 0.00001 -0.00002 0.00004 0.00002 2.18674 A8 1.99530 0.00000 0.00004 -0.00005 -0.00002 1.99529 A9 2.10116 0.00000 -0.00002 0.00002 0.00000 2.10116 A10 2.14762 -0.00001 0.00000 -0.00008 -0.00008 2.14754 A11 2.16099 0.00000 0.00000 0.00000 0.00000 2.16100 A12 1.97457 0.00001 0.00000 0.00008 0.00008 1.97465 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 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D6 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D7 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D8 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.310725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0806 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.8159 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0495 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.1346 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.3878 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2898 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3224 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.2898 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.3224 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3878 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8159 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1346 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0032 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.997 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9969 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0029 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0002 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065316 -0.794663 1.111313 2 6 0 -2.648336 -0.145599 0.021392 3 1 0 -2.857036 -0.470426 2.120889 4 1 0 -3.648744 -1.702846 1.069054 5 1 0 -2.891991 -0.524896 -0.976089 6 6 0 -1.854691 1.089818 0.021436 7 6 0 -1.437715 1.738807 1.111403 8 1 0 -1.611032 1.469182 -0.976018 9 1 0 -0.854286 2.646992 1.069208 10 1 0 -1.646000 1.414501 2.120956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080627 2.134703 0.000000 4 H 1.080264 2.126835 1.803335 0.000000 5 H 2.111886 1.094624 3.097654 2.478477 0.000000 6 C 2.490926 1.468376 2.801206 3.480675 2.162948 7 C 3.011238 2.490926 2.813227 4.090894 3.405421 8 H 3.405421 2.162948 3.860756 4.289097 2.370064 9 H 4.090894 3.480675 3.851666 5.170114 4.289097 10 H 2.813227 2.801206 2.240437 3.851666 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 -1.505619 -0.510649 0.000008 2 6 0 -0.734188 0.579295 -0.000011 3 1 0 -1.120218 -1.520214 0.000041 4 1 0 -2.585057 -0.468422 -0.000008 5 1 0 -1.185032 1.576762 -0.000043 6 6 0 0.734188 0.579295 0.000011 7 6 0 1.505619 -0.510649 -0.000008 8 1 0 1.185032 1.576762 0.000042 9 1 0 2.585057 -0.468422 0.000007 10 1 0 1.120218 -1.520214 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023025 5.8647896 4.5701143 ********************************************************************** 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 -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23008 0.23273 0.23403 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 1 1 C 1S 0.37194 0.47545 0.36560 -0.23632 -0.05422 2 1PX 0.11229 0.02027 -0.09069 0.13515 0.36362 3 1PY 0.10743 0.10576 -0.14006 0.32954 -0.13850 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.50456 0.32703 -0.29125 0.30673 0.01058 6 1PX 0.05708 -0.22294 -0.22193 -0.16551 0.30698 7 1PY -0.09627 -0.10781 -0.24408 0.13903 -0.30646 8 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 9 3 H 1S 0.15112 0.16818 0.23399 -0.26251 0.14130 10 4 H 1S 0.12406 0.21223 0.21792 -0.19470 -0.26268 11 5 H 1S 0.17937 0.14404 -0.20640 0.26395 -0.26158 12 6 C 1S 0.50456 -0.32703 -0.29125 -0.30673 0.01058 13 1PX -0.05708 -0.22294 0.22193 -0.16551 -0.30698 14 1PY -0.09627 0.10781 -0.24408 -0.13903 -0.30646 15 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 16 7 C 1S 0.37194 -0.47545 0.36560 0.23632 -0.05422 17 1PX -0.11229 0.02027 0.09069 0.13515 -0.36362 18 1PY 0.10743 -0.10576 -0.14006 -0.32954 -0.13850 19 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 20 8 H 1S 0.17937 -0.14404 -0.20640 -0.26395 -0.26158 21 9 H 1S 0.12406 -0.21223 0.21792 0.19469 -0.26268 22 10 H 1S 0.15112 -0.16818 0.23399 0.26251 0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 1 1 C 1S -0.01534 0.04078 0.03632 -0.00191 -0.00001 2 1PX 0.11859 0.49601 -0.11076 -0.32816 -0.00001 3 1PY 0.44653 -0.03472 0.39251 0.12052 -0.00002 4 1PZ -0.00001 0.00002 0.00002 -0.00001 0.43716 5 2 C 1S 0.01048 0.04937 -0.08355 0.05113 0.00001 6 1PX -0.29692 0.01395 -0.00453 0.42190 -0.00001 7 1PY -0.31285 -0.28820 -0.35716 -0.14980 0.00005 8 1PZ 0.00000 0.00002 0.00005 0.00001 0.55578 9 3 H 1S -0.28165 0.15355 -0.28823 -0.20860 0.00002 10 4 H 1S -0.08489 -0.33749 0.11962 0.27502 0.00000 11 5 H 1S -0.11677 -0.16716 -0.31686 -0.23575 0.00003 12 6 C 1S 0.01048 -0.04937 0.08355 0.05113 -0.00001 13 1PX 0.29692 0.01395 -0.00453 -0.42190 -0.00001 14 1PY -0.31285 0.28820 0.35716 -0.14980 -0.00005 15 1PZ 0.00000 0.00002 0.00005 -0.00001 0.55578 16 7 C 1S -0.01534 -0.04078 -0.03632 -0.00191 0.00001 17 1PX -0.11859 0.49601 -0.11076 0.32816 -0.00001 18 1PY 0.44653 0.03472 -0.39251 0.12052 0.00001 19 1PZ 0.00001 0.00002 0.00002 0.00001 0.43716 20 8 H 1S -0.11677 0.16716 0.31686 -0.23575 -0.00003 21 9 H 1S -0.08489 0.33749 -0.11962 0.27502 0.00000 22 10 H 1S -0.28165 -0.15355 0.28824 -0.20860 -0.00001 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01004 0.09287 2 1PX -0.00001 -0.00001 0.00001 0.14121 0.02300 3 1PY 0.00002 0.00002 -0.00001 -0.00649 0.32193 4 1PZ 0.56535 0.55578 -0.42472 0.00000 -0.00001 5 2 C 1S 0.00000 0.00000 0.00000 0.27645 0.02221 6 1PX -0.00001 0.00001 -0.00001 0.58439 0.01555 7 1PY 0.00001 -0.00001 0.00002 -0.02497 0.40278 8 1PZ 0.42472 -0.43716 0.56535 0.00001 -0.00002 9 3 H 1S 0.00000 0.00000 0.00000 -0.09291 0.24178 10 4 H 1S 0.00000 0.00000 0.00000 0.22248 -0.08037 11 5 H 1S 0.00000 0.00000 -0.00001 0.05685 -0.39916 12 6 C 1S 0.00000 0.00000 0.00000 -0.27645 0.02221 13 1PX 0.00001 0.00001 0.00001 0.58439 -0.01555 14 1PY 0.00001 0.00001 0.00002 0.02497 0.40278 15 1PZ -0.42472 -0.43716 -0.56535 0.00001 0.00002 16 7 C 1S 0.00000 0.00000 0.00000 0.01004 0.09287 17 1PX 0.00001 -0.00001 -0.00001 0.14121 -0.02300 18 1PY 0.00002 -0.00002 -0.00001 0.00649 0.32193 19 1PZ -0.56535 0.55578 0.42472 0.00000 0.00001 20 8 H 1S 0.00000 0.00000 0.00000 -0.05685 -0.39916 21 9 H 1S 0.00000 0.00000 0.00000 -0.22248 -0.08037 22 10 H 1S 0.00000 0.00000 0.00000 0.09291 0.24178 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21593 0.23008 0.23273 1 1 C 1S 0.13037 -0.16674 0.11892 0.42472 -0.19068 2 1PX 0.16647 -0.16548 0.44901 -0.05240 0.37592 3 1PY -0.08591 -0.42980 0.08734 -0.17545 -0.07567 4 1PZ 0.00001 0.00001 0.00000 0.00000 0.00001 5 2 C 1S -0.34850 0.29918 -0.25768 -0.01763 -0.04047 6 1PX 0.00631 -0.15515 0.16029 0.03848 -0.23889 7 1PY -0.22151 -0.31686 0.16318 0.14094 0.13344 8 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 9 3 H 1S -0.26040 -0.21394 -0.18280 -0.39227 -0.05634 10 4 H 1S 0.06477 0.00056 0.33782 -0.32384 0.46027 11 5 H 1S 0.45316 -0.01837 0.10180 -0.07537 -0.15832 12 6 C 1S 0.34850 -0.29918 -0.25767 -0.01763 0.04047 13 1PX 0.00631 -0.15516 -0.16029 -0.03848 -0.23889 14 1PY 0.22151 0.31686 0.16318 0.14094 -0.13344 15 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 16 7 C 1S -0.13037 0.16674 0.11891 0.42472 0.19068 17 1PX 0.16647 -0.16549 -0.44901 0.05240 0.37592 18 1PY 0.08591 0.42980 0.08734 -0.17545 0.07567 19 1PZ 0.00001 0.00001 0.00000 0.00000 0.00001 20 8 H 1S -0.45316 0.01837 0.10180 -0.07537 0.15831 21 9 H 1S -0.06477 -0.00055 0.33782 -0.32384 -0.46027 22 10 H 1S 0.26040 0.21393 -0.18281 -0.39227 0.05634 21 22 V V Eigenvalues -- 0.23403 0.24475 1 1 C 1S 0.14717 -0.36586 2 1PX -0.14251 -0.08172 3 1PY 0.30610 0.16456 4 1PZ -0.00001 -0.00001 5 2 C 1S -0.30092 -0.02295 6 1PX 0.24429 -0.00028 7 1PY -0.09057 -0.30088 8 1PZ 0.00001 0.00001 9 3 H 1S 0.18400 0.41324 10 4 H 1S -0.24460 0.15265 11 5 H 1S 0.33498 0.21739 12 6 C 1S -0.30092 0.02295 13 1PX -0.24429 -0.00028 14 1PY -0.09057 0.30088 15 1PZ -0.00001 0.00001 16 7 C 1S 0.14718 0.36586 17 1PX 0.14251 -0.08172 18 1PY 0.30610 -0.16456 19 1PZ 0.00001 -0.00001 20 8 H 1S 0.33498 -0.21739 21 9 H 1S -0.24460 -0.15265 22 10 H 1S 0.18400 -0.41324 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX -0.03679 1.10354 3 1PY -0.05115 -0.05242 1.07860 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 C 1S 0.32467 0.30642 0.41106 -0.00001 1.10540 6 1PX -0.27857 -0.10993 -0.33483 -0.00001 -0.01492 7 1PY -0.42437 -0.34968 -0.37446 0.00003 0.06266 8 1PZ 0.00001 -0.00001 0.00003 0.96615 0.00000 9 3 H 1S 0.55320 0.31639 -0.74840 0.00003 0.00424 10 4 H 1S 0.55666 -0.80864 0.06276 -0.00001 -0.01490 11 5 H 1S -0.00909 -0.00393 -0.02500 0.00000 0.56171 12 6 C 1S -0.00325 -0.02089 0.00643 0.00000 0.26359 13 1PX 0.01264 0.03207 0.01330 0.00000 -0.47551 14 1PY 0.01100 -0.00253 0.00860 0.00000 -0.02934 15 1PZ 0.00000 0.00000 0.00000 0.00571 -0.00001 16 7 C 1S -0.01940 -0.01241 0.00787 0.00000 -0.00325 17 1PX 0.01241 0.00432 -0.00364 0.00000 0.02089 18 1PY 0.00787 0.00364 -0.02159 0.00001 0.00643 19 1PZ 0.00000 0.00000 -0.00001 -0.25701 0.00000 20 8 H 1S 0.03979 0.03297 0.04040 -0.00001 -0.02343 21 9 H 1S 0.00667 0.00198 -0.00506 0.00000 0.05298 22 10 H 1S 0.00204 0.01234 0.00035 0.00000 -0.02033 6 7 8 9 10 6 1PX 0.98043 7 1PY -0.03418 1.04931 8 1PZ 0.00000 0.00000 0.97855 9 3 H 1S 0.01018 0.01693 0.00000 0.84849 10 4 H 1S -0.00205 0.01065 0.00000 -0.00067 0.85174 11 5 H 1S -0.33147 0.73527 -0.00002 0.08903 -0.02249 12 6 C 1S 0.47551 -0.02934 0.00001 -0.02033 0.05298 13 1PX -0.67119 0.02867 -0.00001 0.02743 -0.07932 14 1PY -0.02867 0.08300 0.00000 0.00067 -0.00772 15 1PZ -0.00001 0.00000 0.25701 0.00000 0.00000 16 7 C 1S -0.01264 0.01100 0.00000 0.00204 0.00667 17 1PX 0.03207 0.00253 0.00000 -0.01234 -0.00198 18 1PY -0.01330 0.00860 0.00000 0.00035 -0.00506 19 1PZ 0.00000 0.00000 0.00571 0.00000 0.00000 20 8 H 1S -0.02471 0.00522 0.00000 0.00664 -0.01326 21 9 H 1S 0.07932 -0.00772 0.00000 -0.00268 0.00713 22 10 H 1S -0.02743 0.00067 0.00000 0.03308 -0.00268 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02343 1.10540 13 1PX 0.02471 0.01492 0.98043 14 1PY 0.00522 0.06266 0.03418 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 C 1S 0.03979 0.32467 0.27857 -0.42437 -0.00001 17 1PX -0.03297 -0.30642 -0.10993 0.34968 -0.00001 18 1PY 0.04040 0.41106 0.33483 -0.37446 -0.00003 19 1PZ 0.00001 0.00001 -0.00001 -0.00003 0.96615 20 8 H 1S -0.01268 0.56171 0.33147 0.73527 0.00002 21 9 H 1S -0.01326 -0.01490 0.00205 0.01065 0.00000 22 10 H 1S 0.00664 0.00424 -0.01018 0.01693 0.00000 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.03679 1.10354 18 1PY -0.05115 0.05242 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S -0.00909 0.00393 -0.02500 0.00000 0.86234 21 9 H 1S 0.55666 0.80864 0.06276 0.00001 -0.02249 22 10 H 1S 0.55320 -0.31639 -0.74840 -0.00002 0.08903 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00067 0.84849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.10354 3 1PY 0.00000 0.00000 1.07860 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10540 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 0.98043 7 1PY 0.00000 1.04931 8 1PZ 0.00000 0.00000 0.97855 9 3 H 1S 0.00000 0.00000 0.00000 0.84849 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86234 12 6 C 1S 0.00000 1.10540 13 1PX 0.00000 0.00000 0.98043 14 1PY 0.00000 0.00000 0.00000 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.12014 17 1PX 0.00000 1.10354 18 1PY 0.00000 0.00000 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 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 0.85174 22 10 H 1S 0.00000 0.84849 Gross orbital populations: 1 1 1 C 1S 1.12014 2 1PX 1.10354 3 1PY 1.07860 4 1PZ 1.02145 5 2 C 1S 1.10540 6 1PX 0.98043 7 1PY 1.04931 8 1PZ 0.97855 9 3 H 1S 0.84849 10 4 H 1S 0.85174 11 5 H 1S 0.86234 12 6 C 1S 1.10540 13 1PX 0.98043 14 1PY 1.04931 15 1PZ 0.97855 16 7 C 1S 1.12014 17 1PX 1.10354 18 1PY 1.07860 19 1PZ 1.02145 20 8 H 1S 0.86234 21 9 H 1S 0.85174 22 10 H 1S 0.84849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113686 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848488 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851745 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.323743 0.000000 0.000000 0.000000 8 H 0.000000 0.862338 0.000000 0.000000 9 H 0.000000 0.000000 0.851745 0.000000 10 H 0.000000 0.000000 0.000000 0.848488 Mulliken charges: 1 1 C -0.323743 2 C -0.113686 3 H 0.151512 4 H 0.148255 5 H 0.137662 6 C -0.113686 7 C -0.323743 8 H 0.137662 9 H 0.148255 10 H 0.151512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 2 C 0.023976 6 C 0.023976 7 C -0.023976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0726 Z= 0.0000 Tot= 0.0726 N-N= 7.070161291713D+01 E-N=-1.145179146526D+02 KE=-1.311522926294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014461 2 O -0.940384 -0.918049 3 O -0.809692 -0.795615 4 O -0.676733 -0.666262 5 O -0.620610 -0.584014 6 O -0.550819 -0.482125 7 O -0.520899 -0.489637 8 O -0.456040 -0.443498 9 O -0.439396 -0.426613 10 O -0.437409 -0.402446 11 O -0.351683 -0.334894 12 V 0.011026 -0.246706 13 V 0.073950 -0.204913 14 V 0.161356 -0.165055 15 V 0.189891 -0.192017 16 V 0.213419 -0.227166 17 V 0.215568 -0.130085 18 V 0.215925 -0.165469 19 V 0.230080 -0.221601 20 V 0.232729 -0.178849 21 V 0.234035 -0.179242 22 V 0.244754 -0.191843 Total kinetic energy from orbitals=-1.311522926294D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C4H6|CYP15|25-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-3.0653163974,-0.7946630727,1.1113132 379|C,-2.6483364468,-0.1455988727,0.0213922278|H,-2.8570355351,-0.4704 260606,2.1208890921|H,-3.6487440037,-1.7028457003,1.0690540471|H,-2.89 19906708,-0.5248957922,-0.9760886065|C,-1.8546910126,1.0898175183,0.02 14360067|C,-1.4377149711,1.7388069455,1.111403064|H,-1.611031767,1.469 1820637,-0.9760178425|H,-0.8542859834,2.6469916726,1.0692082138|H,-1.6 45999592,1.4145007684,2.1209559195||Version=EM64W-G09RevD.01|State=1-A |HF=0.0469142|RMSD=1.757e-009|RMSF=2.782e-005|Dipole=0.0000008,0.00000 05,-0.028573|PG=C01 [X(C4H6)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:18:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_1_cisbutadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0653163974,-0.7946630727,1.1113132379 C,0,-2.6483364468,-0.1455988727,0.0213922278 H,0,-2.8570355351,-0.4704260606,2.1208890921 H,0,-3.6487440037,-1.7028457003,1.0690540471 H,0,-2.8919906708,-0.5248957922,-0.9760886065 C,0,-1.8546910126,1.0898175183,0.0214360067 C,0,-1.4377149711,1.7388069455,1.111403064 H,0,-1.611031767,1.4691820637,-0.9760178425 H,0,-0.8542859834,2.6469916726,1.0692082138 H,0,-1.645999592,1.4145007684,2.1209559195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0806 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0803 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0803 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0495 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.1346 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.3878 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.2898 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.3224 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 125.2898 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 114.3224 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3878 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.0495 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.8159 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.1346 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 179.9999 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0032 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -179.997 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -179.9969 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0029 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 179.9998 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065316 -0.794663 1.111313 2 6 0 -2.648336 -0.145599 0.021392 3 1 0 -2.857036 -0.470426 2.120889 4 1 0 -3.648744 -1.702846 1.069054 5 1 0 -2.891991 -0.524896 -0.976089 6 6 0 -1.854691 1.089818 0.021436 7 6 0 -1.437715 1.738807 1.111403 8 1 0 -1.611032 1.469182 -0.976018 9 1 0 -0.854286 2.646992 1.069208 10 1 0 -1.646000 1.414501 2.120956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 H 1.080627 2.134703 0.000000 4 H 1.080264 2.126835 1.803335 0.000000 5 H 2.111886 1.094624 3.097654 2.478477 0.000000 6 C 2.490926 1.468376 2.801206 3.480675 2.162948 7 C 3.011238 2.490926 2.813227 4.090894 3.405421 8 H 3.405421 2.162948 3.860756 4.289097 2.370064 9 H 4.090894 3.480675 3.851666 5.170114 4.289097 10 H 2.813227 2.801206 2.240437 3.851666 3.860756 6 7 8 9 10 6 C 0.000000 7 C 1.335322 0.000000 8 H 1.094624 2.111886 0.000000 9 H 2.126835 1.080264 2.478477 0.000000 10 H 2.134703 1.080627 3.097654 1.803335 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 -1.505619 -0.510649 0.000008 2 6 0 -0.734188 0.579295 -0.000011 3 1 0 -1.120218 -1.520214 0.000041 4 1 0 -2.585057 -0.468422 -0.000008 5 1 0 -1.185032 1.576762 -0.000043 6 6 0 0.734188 0.579295 0.000011 7 6 0 1.505619 -0.510649 -0.000008 8 1 0 1.185032 1.576762 0.000042 9 1 0 2.585057 -0.468422 0.000007 10 1 0 1.120218 -1.520214 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023025 5.8647896 4.5701143 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845207968188 -0.964987143611 0.000014925476 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 C2 Shell 2 SP 6 bf 5 - 8 -1.387413817413 1.094708546058 -0.000020219971 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 H3 Shell 3 S 6 bf 9 - 9 -2.116906038719 -2.872787299555 0.000078079443 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 H4 Shell 4 S 6 bf 10 - 10 -4.885049973433 -0.885189677759 -0.000015299644 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 H5 Shell 5 S 6 bf 11 - 11 -2.239385594424 2.979648738658 -0.000081232349 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 1.387413819526 1.094708565722 0.000020867389 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 C7 Shell 7 SP 6 bf 16 - 19 2.845207941789 -0.964987194784 -0.000014797333 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 H8 Shell 8 S 6 bf 20 - 20 2.239385821400 2.979648580032 0.000079238693 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 H9 Shell 9 S 6 bf 21 - 21 4.885049936765 -0.885189652190 0.000012677972 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 2.116905994128 -2.872787329496 -0.000078117473 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 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 70.7016129171 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_1_cisbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RPM6) = 0.469142166770E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.26D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07395 0.16136 0.18989 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21593 0.23008 0.23273 0.23403 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03446 -0.94038 -0.80969 -0.67673 -0.62061 1 1 C 1S 0.37194 0.47545 0.36560 -0.23632 -0.05422 2 1PX 0.11229 0.02027 -0.09069 0.13515 0.36362 3 1PY 0.10743 0.10576 -0.14006 0.32954 -0.13850 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.50456 0.32703 -0.29125 0.30673 0.01058 6 1PX 0.05708 -0.22294 -0.22193 -0.16551 0.30698 7 1PY -0.09627 -0.10781 -0.24408 0.13903 -0.30646 8 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 9 3 H 1S 0.15112 0.16818 0.23399 -0.26251 0.14130 10 4 H 1S 0.12406 0.21223 0.21792 -0.19470 -0.26268 11 5 H 1S 0.17937 0.14404 -0.20640 0.26395 -0.26158 12 6 C 1S 0.50456 -0.32703 -0.29125 -0.30673 0.01058 13 1PX -0.05708 -0.22294 0.22193 -0.16551 -0.30698 14 1PY -0.09627 0.10781 -0.24408 -0.13903 -0.30646 15 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 16 7 C 1S 0.37194 -0.47545 0.36560 0.23632 -0.05422 17 1PX -0.11229 0.02027 0.09069 0.13515 -0.36362 18 1PY 0.10743 -0.10576 -0.14006 -0.32954 -0.13850 19 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 20 8 H 1S 0.17937 -0.14404 -0.20640 -0.26395 -0.26158 21 9 H 1S 0.12406 -0.21223 0.21792 0.19469 -0.26268 22 10 H 1S 0.15112 -0.16818 0.23399 0.26251 0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52090 -0.45604 -0.43940 -0.43741 1 1 C 1S -0.01534 0.04078 0.03632 -0.00191 -0.00001 2 1PX 0.11859 0.49601 -0.11076 -0.32816 -0.00001 3 1PY 0.44653 -0.03472 0.39251 0.12052 -0.00002 4 1PZ -0.00001 0.00002 0.00002 -0.00001 0.43716 5 2 C 1S 0.01048 0.04937 -0.08355 0.05113 0.00001 6 1PX -0.29692 0.01395 -0.00453 0.42190 -0.00001 7 1PY -0.31285 -0.28820 -0.35716 -0.14980 0.00005 8 1PZ 0.00000 0.00002 0.00005 0.00001 0.55578 9 3 H 1S -0.28165 0.15355 -0.28823 -0.20860 0.00002 10 4 H 1S -0.08489 -0.33749 0.11962 0.27502 0.00000 11 5 H 1S -0.11677 -0.16716 -0.31686 -0.23575 0.00003 12 6 C 1S 0.01048 -0.04937 0.08355 0.05113 -0.00001 13 1PX 0.29692 0.01395 -0.00453 -0.42190 -0.00001 14 1PY -0.31285 0.28820 0.35716 -0.14980 -0.00005 15 1PZ 0.00000 0.00002 0.00005 -0.00001 0.55578 16 7 C 1S -0.01534 -0.04078 -0.03632 -0.00191 0.00001 17 1PX -0.11859 0.49601 -0.11076 0.32816 -0.00001 18 1PY 0.44653 0.03472 -0.39251 0.12052 0.00001 19 1PZ 0.00001 0.00002 0.00002 0.00001 0.43716 20 8 H 1S -0.11677 0.16716 0.31686 -0.23575 -0.00003 21 9 H 1S -0.08489 0.33749 -0.11962 0.27502 0.00000 22 10 H 1S -0.28165 -0.15355 0.28824 -0.20860 -0.00001 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07395 0.16136 0.18989 1 1 C 1S 0.00000 0.00000 0.00000 -0.01004 0.09287 2 1PX -0.00001 -0.00001 0.00001 0.14121 0.02300 3 1PY 0.00002 0.00002 -0.00001 -0.00649 0.32193 4 1PZ 0.56535 0.55578 -0.42472 0.00000 -0.00001 5 2 C 1S 0.00000 0.00000 0.00000 0.27645 0.02221 6 1PX -0.00001 0.00001 -0.00001 0.58439 0.01555 7 1PY 0.00001 -0.00001 0.00002 -0.02497 0.40278 8 1PZ 0.42472 -0.43716 0.56535 0.00001 -0.00002 9 3 H 1S 0.00000 0.00000 0.00000 -0.09291 0.24178 10 4 H 1S 0.00000 0.00000 0.00000 0.22248 -0.08037 11 5 H 1S 0.00000 0.00000 -0.00001 0.05685 -0.39916 12 6 C 1S 0.00000 0.00000 0.00000 -0.27645 0.02221 13 1PX 0.00001 0.00001 0.00001 0.58439 -0.01555 14 1PY 0.00001 0.00001 0.00002 0.02497 0.40278 15 1PZ -0.42472 -0.43716 -0.56535 0.00001 0.00002 16 7 C 1S 0.00000 0.00000 0.00000 0.01004 0.09287 17 1PX 0.00001 -0.00001 -0.00001 0.14121 -0.02300 18 1PY 0.00002 -0.00002 -0.00001 0.00649 0.32193 19 1PZ -0.56535 0.55578 0.42472 0.00000 0.00001 20 8 H 1S 0.00000 0.00000 0.00000 -0.05685 -0.39916 21 9 H 1S 0.00000 0.00000 0.00000 -0.22248 -0.08037 22 10 H 1S 0.00000 0.00000 0.00000 0.09291 0.24178 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21593 0.23008 0.23273 1 1 C 1S 0.13037 -0.16674 0.11892 0.42472 -0.19068 2 1PX 0.16647 -0.16548 0.44901 -0.05240 0.37592 3 1PY -0.08591 -0.42980 0.08734 -0.17545 -0.07567 4 1PZ 0.00001 0.00001 0.00000 0.00000 0.00001 5 2 C 1S -0.34850 0.29918 -0.25768 -0.01763 -0.04047 6 1PX 0.00631 -0.15515 0.16029 0.03848 -0.23889 7 1PY -0.22151 -0.31686 0.16318 0.14094 0.13344 8 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 9 3 H 1S -0.26040 -0.21394 -0.18280 -0.39227 -0.05634 10 4 H 1S 0.06477 0.00056 0.33782 -0.32384 0.46027 11 5 H 1S 0.45316 -0.01837 0.10180 -0.07537 -0.15832 12 6 C 1S 0.34850 -0.29918 -0.25767 -0.01763 0.04047 13 1PX 0.00631 -0.15516 -0.16029 -0.03848 -0.23889 14 1PY 0.22151 0.31686 0.16318 0.14094 -0.13344 15 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 16 7 C 1S -0.13037 0.16674 0.11891 0.42472 0.19068 17 1PX 0.16647 -0.16549 -0.44901 0.05240 0.37592 18 1PY 0.08591 0.42980 0.08734 -0.17545 0.07567 19 1PZ 0.00001 0.00001 0.00000 0.00000 0.00001 20 8 H 1S -0.45316 0.01837 0.10180 -0.07537 0.15831 21 9 H 1S -0.06477 -0.00055 0.33782 -0.32384 -0.46027 22 10 H 1S 0.26040 0.21393 -0.18281 -0.39227 0.05634 21 22 V V Eigenvalues -- 0.23403 0.24475 1 1 C 1S 0.14717 -0.36586 2 1PX -0.14251 -0.08172 3 1PY 0.30610 0.16456 4 1PZ -0.00001 -0.00001 5 2 C 1S -0.30092 -0.02295 6 1PX 0.24429 -0.00028 7 1PY -0.09057 -0.30088 8 1PZ 0.00001 0.00001 9 3 H 1S 0.18400 0.41324 10 4 H 1S -0.24460 0.15265 11 5 H 1S 0.33498 0.21739 12 6 C 1S -0.30092 0.02295 13 1PX -0.24429 -0.00028 14 1PY -0.09057 0.30088 15 1PZ -0.00001 0.00001 16 7 C 1S 0.14718 0.36586 17 1PX 0.14251 -0.08172 18 1PY 0.30610 -0.16456 19 1PZ 0.00001 -0.00001 20 8 H 1S 0.33498 -0.21739 21 9 H 1S -0.24460 -0.15265 22 10 H 1S 0.18400 -0.41324 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX -0.03679 1.10354 3 1PY -0.05115 -0.05242 1.07860 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 C 1S 0.32467 0.30642 0.41106 -0.00001 1.10540 6 1PX -0.27857 -0.10993 -0.33483 -0.00001 -0.01492 7 1PY -0.42437 -0.34968 -0.37446 0.00003 0.06266 8 1PZ 0.00001 -0.00001 0.00003 0.96615 0.00000 9 3 H 1S 0.55320 0.31639 -0.74840 0.00003 0.00424 10 4 H 1S 0.55666 -0.80864 0.06276 -0.00001 -0.01490 11 5 H 1S -0.00909 -0.00393 -0.02500 0.00000 0.56171 12 6 C 1S -0.00325 -0.02089 0.00643 0.00000 0.26359 13 1PX 0.01264 0.03207 0.01330 0.00000 -0.47551 14 1PY 0.01100 -0.00253 0.00860 0.00000 -0.02934 15 1PZ 0.00000 0.00000 0.00000 0.00571 -0.00001 16 7 C 1S -0.01940 -0.01241 0.00787 0.00000 -0.00325 17 1PX 0.01241 0.00432 -0.00364 0.00000 0.02089 18 1PY 0.00787 0.00364 -0.02159 0.00001 0.00643 19 1PZ 0.00000 0.00000 -0.00001 -0.25701 0.00000 20 8 H 1S 0.03979 0.03297 0.04040 -0.00001 -0.02343 21 9 H 1S 0.00667 0.00198 -0.00506 0.00000 0.05298 22 10 H 1S 0.00204 0.01234 0.00035 0.00000 -0.02033 6 7 8 9 10 6 1PX 0.98043 7 1PY -0.03418 1.04931 8 1PZ 0.00000 0.00000 0.97855 9 3 H 1S 0.01018 0.01693 0.00000 0.84849 10 4 H 1S -0.00205 0.01065 0.00000 -0.00067 0.85174 11 5 H 1S -0.33147 0.73527 -0.00002 0.08903 -0.02249 12 6 C 1S 0.47551 -0.02934 0.00001 -0.02033 0.05298 13 1PX -0.67119 0.02867 -0.00001 0.02743 -0.07932 14 1PY -0.02867 0.08300 0.00000 0.00067 -0.00772 15 1PZ -0.00001 0.00000 0.25701 0.00000 0.00000 16 7 C 1S -0.01264 0.01100 0.00000 0.00204 0.00667 17 1PX 0.03207 0.00253 0.00000 -0.01234 -0.00198 18 1PY -0.01330 0.00860 0.00000 0.00035 -0.00506 19 1PZ 0.00000 0.00000 0.00571 0.00000 0.00000 20 8 H 1S -0.02471 0.00522 0.00000 0.00664 -0.01326 21 9 H 1S 0.07932 -0.00772 0.00000 -0.00268 0.00713 22 10 H 1S -0.02743 0.00067 0.00000 0.03308 -0.00268 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02343 1.10540 13 1PX 0.02471 0.01492 0.98043 14 1PY 0.00522 0.06266 0.03418 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 C 1S 0.03979 0.32467 0.27857 -0.42437 -0.00001 17 1PX -0.03297 -0.30642 -0.10993 0.34968 -0.00001 18 1PY 0.04040 0.41106 0.33483 -0.37446 -0.00003 19 1PZ 0.00001 0.00001 -0.00001 -0.00003 0.96615 20 8 H 1S -0.01268 0.56171 0.33147 0.73527 0.00002 21 9 H 1S -0.01326 -0.01490 0.00205 0.01065 0.00000 22 10 H 1S 0.00664 0.00424 -0.01018 0.01693 0.00000 16 17 18 19 20 16 7 C 1S 1.12014 17 1PX 0.03679 1.10354 18 1PY -0.05115 0.05242 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S -0.00909 0.00393 -0.02500 0.00000 0.86234 21 9 H 1S 0.55666 0.80864 0.06276 0.00001 -0.02249 22 10 H 1S 0.55320 -0.31639 -0.74840 -0.00002 0.08903 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00067 0.84849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12014 2 1PX 0.00000 1.10354 3 1PY 0.00000 0.00000 1.07860 4 1PZ 0.00000 0.00000 0.00000 1.02145 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10540 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 0.98043 7 1PY 0.00000 1.04931 8 1PZ 0.00000 0.00000 0.97855 9 3 H 1S 0.00000 0.00000 0.00000 0.84849 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86234 12 6 C 1S 0.00000 1.10540 13 1PX 0.00000 0.00000 0.98043 14 1PY 0.00000 0.00000 0.00000 1.04931 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.12014 17 1PX 0.00000 1.10354 18 1PY 0.00000 0.00000 1.07860 19 1PZ 0.00000 0.00000 0.00000 1.02145 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 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 0.85174 22 10 H 1S 0.00000 0.84849 Gross orbital populations: 1 1 1 C 1S 1.12014 2 1PX 1.10354 3 1PY 1.07860 4 1PZ 1.02145 5 2 C 1S 1.10540 6 1PX 0.98043 7 1PY 1.04931 8 1PZ 0.97855 9 3 H 1S 0.84849 10 4 H 1S 0.85174 11 5 H 1S 0.86234 12 6 C 1S 1.10540 13 1PX 0.98043 14 1PY 1.04931 15 1PZ 0.97855 16 7 C 1S 1.12014 17 1PX 1.10354 18 1PY 1.07860 19 1PZ 1.02145 20 8 H 1S 0.86234 21 9 H 1S 0.85174 22 10 H 1S 0.84849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113686 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848488 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851745 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862338 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113686 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.323743 0.000000 0.000000 0.000000 8 H 0.000000 0.862338 0.000000 0.000000 9 H 0.000000 0.000000 0.851745 0.000000 10 H 0.000000 0.000000 0.000000 0.848488 Mulliken charges: 1 1 C -0.323743 2 C -0.113686 3 H 0.151512 4 H 0.148255 5 H 0.137662 6 C -0.113686 7 C -0.323743 8 H 0.137662 9 H 0.148255 10 H 0.151512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023976 2 C 0.023976 6 C 0.023976 7 C -0.023976 APT charges: 1 1 C -0.417585 2 C -0.088027 3 H 0.158494 4 H 0.198342 5 H 0.148773 6 C -0.088027 7 C -0.417585 8 H 0.148773 9 H 0.198342 10 H 0.158494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060748 2 C 0.060746 6 C 0.060746 7 C -0.060748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0726 Z= 0.0000 Tot= 0.0726 N-N= 7.070161291713D+01 E-N=-1.145179146526D+02 KE=-1.311522926316D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034463 -1.014461 2 O -0.940384 -0.918049 3 O -0.809692 -0.795615 4 O -0.676733 -0.666262 5 O -0.620610 -0.584014 6 O -0.550819 -0.482125 7 O -0.520899 -0.489637 8 O -0.456040 -0.443498 9 O -0.439396 -0.426613 10 O -0.437409 -0.402446 11 O -0.351683 -0.334894 12 V 0.011026 -0.246706 13 V 0.073950 -0.204913 14 V 0.161356 -0.165055 15 V 0.189891 -0.192017 16 V 0.213419 -0.227166 17 V 0.215568 -0.130085 18 V 0.215925 -0.165469 19 V 0.230080 -0.221601 20 V 0.232729 -0.178849 21 V 0.234035 -0.179242 22 V 0.244754 -0.191843 Total kinetic energy from orbitals=-1.311522926316D+01 Exact polarizability: 52.707 0.000 38.971 0.000 0.000 6.698 Approx polarizability: 31.952 0.000 31.704 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.6673 -3.0663 -2.0703 -0.0324 -0.0009 0.2260 Low frequencies --- 2.8485 283.2686 478.7618 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6625853 1.5554876 6.0256651 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -83.6655 283.2686 478.7618 Red. masses -- 1.5040 2.5496 1.1347 Frc consts -- 0.0062 0.1205 0.1532 IR Inten -- 0.0000 0.5857 7.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 3 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 4 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 5 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 559.0696 680.4058 910.3407 Red. masses -- 2.3519 1.3050 1.5081 Frc consts -- 0.4331 0.3560 0.7364 IR Inten -- 0.1822 0.0000 4.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 2 6 -0.13 0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 3 1 0.48 0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 4 1 0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 5 1 -0.04 0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 6 6 -0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 7 6 0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 8 1 -0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 9 1 0.08 0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 10 1 0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.5670 985.5120 1041.7756 Red. masses -- 1.1600 1.4439 1.3556 Frc consts -- 0.6008 0.8262 0.8668 IR Inten -- 40.5477 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 3 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.51 4 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 8 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 10 11 12 A A A Frequencies -- 1043.7729 1048.7132 1132.8215 Red. masses -- 1.5822 1.3259 1.7295 Frc consts -- 1.0156 0.8592 1.3076 IR Inten -- 28.3865 157.4652 0.2441 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.00 0.00 0.12 0.02 0.07 0.00 2 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 3 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 4 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.02 0.00 5 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 6 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 7 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 8 1 -0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 9 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 10 1 -0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 0.15 0.00 13 14 15 A A A Frequencies -- 1268.6172 1299.4652 1330.8102 Red. masses -- 1.1186 1.2645 1.1003 Frc consts -- 1.0607 1.2581 1.1482 IR Inten -- 0.5113 0.0120 10.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 2 6 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 3 1 -0.22 -0.14 0.00 -0.31 -0.16 0.00 0.45 0.14 0.00 4 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 5 1 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 6 6 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 7 6 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 8 1 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 9 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.4824 1774.5521 1778.1343 Red. masses -- 1.2908 9.0327 8.1753 Frc consts -- 1.3891 16.7588 15.2293 IR Inten -- 31.9785 0.2055 0.1429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.22 0.30 0.00 -0.22 -0.31 0.00 2 6 0.09 -0.01 0.00 -0.36 -0.30 0.00 0.25 0.35 0.00 3 1 -0.42 -0.11 0.00 -0.12 0.19 0.00 0.12 -0.18 0.00 4 1 0.01 -0.53 0.00 0.19 0.01 0.00 -0.20 0.05 0.00 5 1 -0.12 -0.08 0.00 -0.03 -0.22 0.00 -0.29 0.05 0.00 6 6 -0.09 -0.01 0.00 0.36 -0.30 0.00 0.25 -0.35 0.00 7 6 -0.02 0.07 0.00 -0.22 0.30 0.00 -0.22 0.31 0.00 8 1 0.12 -0.08 0.00 0.03 -0.22 0.00 -0.29 -0.05 0.00 9 1 -0.01 -0.53 0.00 -0.19 0.01 0.00 -0.20 -0.05 0.00 10 1 0.42 -0.11 0.00 0.12 0.19 0.00 0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.9154 2722.5733 2744.8158 Red. masses -- 1.0796 1.0847 1.0823 Frc consts -- 4.7056 4.7371 4.8040 IR Inten -- 31.1663 1.0819 48.7120 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 2 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 3 1 -0.13 0.42 0.00 0.14 -0.44 0.00 -0.07 0.24 0.00 4 1 -0.39 -0.01 0.00 0.43 0.01 0.00 -0.30 -0.01 0.00 5 1 0.16 -0.36 0.00 -0.13 0.29 0.00 -0.23 0.54 0.00 6 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.04 0.00 7 6 0.04 0.03 0.00 0.04 0.03 0.00 0.03 0.02 0.00 8 1 0.16 0.36 0.00 0.13 0.29 0.00 -0.23 -0.54 0.00 9 1 -0.39 0.01 0.00 -0.43 0.01 0.00 -0.30 0.01 0.00 10 1 -0.13 -0.42 0.00 -0.14 -0.44 0.00 -0.07 -0.24 0.00 22 23 24 A A A Frequencies -- 2754.2552 2783.0435 2789.6036 Red. masses -- 1.0851 1.0552 1.0544 Frc consts -- 4.8497 4.8154 4.8342 IR Inten -- 134.5313 141.9948 73.8277 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 2 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 0.00 4 1 -0.23 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 0.00 5 1 -0.26 0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 6 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 8 1 0.26 0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 9 1 0.23 0.00 0.00 0.50 0.02 0.00 0.51 0.02 0.00 10 1 0.06 0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17587 307.72480 394.90067 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99355 0.28147 0.21933 Rotational constants (GHZ): 20.70230 5.86479 4.57011 1 imaginary frequencies ignored. Zero-point vibrational energy 205873.0 (Joules/Mol) 49.20483 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.56 688.83 804.38 978.95 1309.78 (Kelvin) 1348.95 1417.93 1498.88 1501.75 1508.86 1629.88 1825.25 1869.64 1914.74 1944.48 2553.18 2558.34 3913.35 3917.17 3949.17 3962.75 4004.17 4013.61 Zero-point correction= 0.078413 (Hartree/Particle) Thermal correction to Energy= 0.082531 Thermal correction to Enthalpy= 0.083475 Thermal correction to Gibbs Free Energy= 0.052308 Sum of electronic and zero-point Energies= 0.125327 Sum of electronic and thermal Energies= 0.129445 Sum of electronic and thermal Enthalpies= 0.130389 Sum of electronic and thermal Free Energies= 0.099222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.789 14.156 65.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.011 8.194 3.837 Vibration 1 0.682 1.705 1.514 Vibration 2 0.835 1.297 0.713 Vibration 3 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.871248D-24 -24.059858 -55.399871 Total V=0 0.101739D+13 12.007487 27.648260 Vib (Bot) 0.151412D-35 -35.819840 -82.478230 Vib (Bot) 1 0.677551D+00 -0.169058 -0.389271 Vib (Bot) 2 0.349702D+00 -0.456301 -1.050673 Vib (Bot) 3 0.278254D+00 -0.555559 -1.279222 Vib (V=0) 0.176809D+01 0.247505 0.569901 Vib (V=0) 1 0.134207D+01 0.127774 0.294210 Vib (V=0) 2 0.111016D+01 0.045384 0.104502 Vib (V=0) 3 0.107221D+01 0.030280 0.069723 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368443D+05 4.566370 10.514455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024410 0.000038085 -0.000060343 2 6 0.000002185 0.000003476 0.000011770 3 1 0.000013357 0.000020821 0.000048809 4 1 -0.000025870 -0.000040298 -0.000014285 5 1 0.000004634 0.000007141 0.000014042 6 6 -0.000002117 -0.000003501 0.000011820 7 6 -0.000024350 -0.000038135 -0.000060367 8 1 -0.000004687 -0.000007115 0.000014021 9 1 0.000025834 0.000040325 -0.000014278 10 1 -0.000013397 -0.000020799 0.000048809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060367 RMS 0.000027817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054423 RMS 0.000021587 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04663 0.04663 0.08556 0.08612 0.10521 Eigenvalues --- 0.10525 0.11165 0.11552 0.13747 0.16953 Eigenvalues --- 0.26854 0.26932 0.27686 0.27891 0.28083 Eigenvalues --- 0.28155 0.43035 0.77060 0.78350 Eigenvalue 1 is -9.49D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D1 1 -0.51729 -0.49949 -0.49949 -0.48170 -0.02237 D12 D3 D11 D9 D4 1 -0.02237 -0.01126 -0.01126 0.00753 0.00753 Angle between quadratic step and forces= 26.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011706 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00000 -0.00005 -0.00005 2.52334 R2 2.04209 0.00005 0.00000 0.00019 0.00019 2.04228 R3 2.04140 0.00005 0.00000 0.00018 0.00018 2.04158 R4 2.06854 -0.00002 0.00000 -0.00004 -0.00004 2.06849 R5 2.77483 -0.00003 0.00000 -0.00007 -0.00007 2.77476 R6 2.52339 -0.00003 0.00000 -0.00005 -0.00005 2.52334 R7 2.06854 -0.00002 0.00000 -0.00004 -0.00004 2.06849 R8 2.04140 0.00005 0.00000 0.00018 0.00018 2.04158 R9 2.04209 0.00005 0.00000 0.00019 0.00019 2.04228 A1 2.16099 0.00000 0.00000 0.00000 0.00000 2.16099 A2 2.14762 -0.00001 0.00000 -0.00011 -0.00011 2.14751 A3 1.97457 0.00001 0.00000 0.00011 0.00011 1.97469 A4 2.10116 0.00000 0.00000 -0.00001 -0.00001 2.10116 A5 2.18672 0.00001 0.00000 0.00004 0.00004 2.18676 A6 1.99530 0.00000 0.00000 -0.00003 -0.00003 1.99527 A7 2.18672 0.00001 0.00000 0.00004 0.00004 2.18676 A8 1.99530 0.00000 0.00000 -0.00003 -0.00003 1.99527 A9 2.10116 0.00000 0.00000 -0.00001 -0.00001 2.10116 A10 2.14762 -0.00001 0.00000 -0.00011 -0.00011 2.14751 A11 2.16099 0.00000 0.00000 0.00000 0.00000 2.16099 A12 1.97457 0.00001 0.00000 0.00011 0.00011 1.97469 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 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D6 -3.14154 0.00000 0.00000 0.00005 0.00005 -3.14149 D7 -3.14154 0.00000 0.00000 0.00005 0.00005 -3.14149 D8 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.581911D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0806 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0803 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.8159 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0495 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.1346 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.3878 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2898 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.3224 -DE/DX = 0.0 ! ! A7 A(2,6,7) 125.2898 -DE/DX = 0.0 ! ! A8 A(2,6,8) 114.3224 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3878 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0495 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.8159 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.1346 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.9999 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0032 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -179.997 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -179.9969 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0029 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 179.9998 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C4H6|CYP15|25-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.0653163974,-0.7946630727,1.1113132379|C,-2.648 3364468,-0.1455988727,0.0213922278|H,-2.8570355351,-0.4704260606,2.120 8890921|H,-3.6487440037,-1.7028457003,1.0690540471|H,-2.8919906708,-0. 5248957922,-0.9760886065|C,-1.8546910126,1.0898175183,0.0214360067|C,- 1.4377149711,1.7388069455,1.111403064|H,-1.611031767,1.4691820637,-0.9 760178425|H,-0.8542859834,2.6469916726,1.0692082138|H,-1.645999592,1.4 145007684,2.1209559195||Version=EM64W-G09RevD.01|State=1-A|HF=0.046914 2|RMSD=2.051e-010|RMSF=2.782e-005|ZeroPoint=0.0784129|Thermal=0.082530 5|Dipole=0.0000008,0.0000005,-0.028573|DipoleDeriv=-0.4301867,-0.04397 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wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:18:43 2018.