Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5676. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene _min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.34675 0.47988 0. C 2.74191 0.47988 0. C 3.43949 1.6945 -0.12966 C 2.74179 2.89614 -0.0012 C 1.34697 2.89606 -0.00168 C 0.64932 1.69496 0.12892 H 0.79699 -0.47244 0.00045 H 3.29142 -0.47264 0.00132 H 4.53917 1.69455 -0.12902 H 3.05767 3.34876 0.91546 H 1.03049 3.53396 0.79696 H -0.45028 1.69516 0.12871 H 1.03109 3.34702 -0.91915 H 3.05825 3.53259 -0.801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.4069 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.4067 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,14) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.3951 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.7165 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0056 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7296 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0153 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1516 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.7288 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A13 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A14 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A15 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A18 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A21 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.1479 estimate D2E/DX2 ! ! A23 A(1,6,12) 119.7259 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -12.1495 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 173.8644 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 173.934 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 12.1569 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9863 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -173.9271 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -6.0977 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 12.0914 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9618 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -173.9247 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -6.0542 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -12.1468 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 110.2469 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -134.5405 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -57.5909 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 57.6217 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 12.33 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 134.7259 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -110.0659 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -110.0637 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 12.3322 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 127.5404 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 134.7237 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -102.8804 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 12.3278 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -12.2155 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -134.6114 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 110.1805 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -57.616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346749 0.479876 0.000000 2 6 0 2.741909 0.479876 0.000000 3 6 0 3.439491 1.694499 -0.129657 4 6 0 2.741793 2.896136 -0.001199 5 6 0 1.346968 2.896058 -0.001678 6 6 0 0.649322 1.694957 0.128921 7 1 0 0.796990 -0.472441 0.000450 8 1 0 3.291417 -0.472637 0.001315 9 1 0 4.539171 1.694551 -0.129022 10 1 0 3.057667 3.348757 0.915457 11 1 0 1.030489 3.533965 0.796956 12 1 0 -0.450282 1.695160 0.128714 13 1 0 1.031089 3.347019 -0.919150 14 1 0 3.058246 3.532586 -0.801005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.423157 1.406677 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.406928 2.423213 2.802125 2.416236 1.395138 7 H 1.099610 2.165553 3.419849 3.889675 3.413102 8 H 2.165414 1.099655 2.176133 3.413316 3.889601 9 H 3.418134 2.173070 1.099680 2.165806 3.413209 10 H 3.463492 3.027910 1.993645 1.070000 1.993129 11 H 3.172163 3.590481 3.169469 1.993097 1.070000 12 H 2.173201 3.418123 3.898345 3.412999 2.165471 13 H 3.027373 3.462983 3.025645 1.993097 1.070000 14 H 3.590246 3.171863 1.993645 1.070000 1.993129 6 7 8 9 10 6 C 0.000000 7 H 2.176218 0.000000 8 H 3.419856 2.494427 0.000000 9 H 3.898392 4.326261 2.504113 0.000000 10 H 3.025527 4.533150 3.936158 2.454015 0.000000 11 H 1.993366 4.091482 4.668800 4.068381 2.039066 12 H 1.099604 2.504123 4.326186 4.996105 3.957152 13 H 1.993366 3.935574 4.532782 3.957473 2.733643 14 H 3.169315 4.668602 4.091442 2.454195 1.726278 11 12 13 14 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.581720 4.068203 2.039058 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.270633 0.698116 0.034783 2 6 0 1.272130 -0.695324 -0.034453 3 6 0 0.058182 -1.399747 0.059664 4 6 0 -1.144129 -0.697788 -0.034766 5 6 0 -1.145548 0.695294 0.034932 6 6 0 0.054879 1.399814 -0.060132 7 1 0 2.222360 1.248213 0.062213 8 1 0 2.225233 -1.243096 -0.062438 9 1 0 0.059310 -2.498040 0.004458 10 1 0 -1.595883 -0.968254 -0.966252 11 1 0 -1.783334 1.050351 -0.747413 12 1 0 0.053496 2.498052 -0.005356 13 1 0 -1.597375 0.964783 0.966666 14 1 0 -1.780699 -1.054205 0.747951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4166249 5.3231428 2.7779873 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.401148920254 1.319248889302 0.065729718237 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 2.403977619576 -1.313971495985 -0.065106456770 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 C3 Shell 3 SP 6 bf 9 - 12 0.109948814451 -2.645139035344 0.112748554377 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 C4 Shell 4 SP 6 bf 13 - 16 -2.162090201419 -1.318627694016 -0.065697282507 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 C5 Shell 5 SP 6 bf 17 - 20 -2.164771343339 1.313915646587 0.066011632504 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 C6 Shell 6 SP 6 bf 21 - 24 0.103706594497 2.645265276870 -0.113632225814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.199651756367 2.358781528310 0.117565085449 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 H8 Shell 8 S 6 bf 26 - 26 4.205080555025 -2.349110263504 -0.117991194699 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 27 - 27 0.112080112039 -4.720612041622 0.008424450410 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 28 - 28 -3.015782012265 -1.829734312272 -1.825950806642 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 H11 Shell 11 S 6 bf 29 - 29 -3.370012867104 1.984875068147 -1.412405924151 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 H12 Shell 12 S 6 bf 30 - 30 0.101093695070 4.720634376250 -0.010121735432 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 H13 Shell 13 S 6 bf 31 - 31 -3.018600908716 1.823175400977 1.826733562962 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 H14 Shell 14 S 6 bf 32 - 32 -3.365032754533 -1.992159280776 1.413422921942 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.3671822099 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.932167359383E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14614 -0.97712 -0.96426 -0.79432 -0.77534 Alpha occ. eigenvalues -- -0.64207 -0.61809 -0.57547 -0.54593 -0.50711 Alpha occ. eigenvalues -- -0.49806 -0.46521 -0.42798 -0.42452 -0.40277 Alpha occ. eigenvalues -- -0.29959 Alpha virt. eigenvalues -- 0.00795 0.07841 0.15911 0.16150 0.18764 Alpha virt. eigenvalues -- 0.19376 0.19875 0.20210 0.21577 0.21698 Alpha virt. eigenvalues -- 0.22439 0.23038 0.23365 0.24035 0.24592 Alpha virt. eigenvalues -- 0.25458 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14614 -0.97712 -0.96426 -0.79432 -0.77534 1 1 C 1S 0.21141 0.50015 0.19223 0.33122 -0.21461 2 1PX -0.10424 -0.02229 -0.09517 -0.01615 -0.22470 3 1PY -0.03889 -0.10797 0.13929 0.22881 0.22182 4 1PZ -0.00561 -0.01269 -0.00420 -0.00812 0.00130 5 2 C 1S 0.21142 0.50097 -0.19047 -0.33048 -0.21545 6 1PX -0.10431 -0.02290 0.09485 0.01623 -0.22424 7 1PY 0.03866 0.10735 0.13991 0.22952 -0.22175 8 1PZ 0.00557 0.01261 -0.00409 -0.00801 -0.00139 9 3 C 1S 0.30540 0.17418 -0.45340 -0.11747 0.37645 10 1PX -0.06914 0.20507 0.04834 -0.32632 -0.04001 11 1PY 0.12089 0.05534 -0.00923 0.01163 -0.12241 12 1PZ -0.01409 -0.00658 0.01994 0.00055 -0.01192 13 4 C 1S 0.48237 -0.25025 -0.29897 0.28193 -0.10484 14 1PX 0.06043 0.12984 -0.08670 -0.05706 0.22164 15 1PY 0.09422 -0.07384 0.20547 -0.17367 -0.20890 16 1PZ 0.00704 -0.00233 0.00021 -0.00796 0.00163 17 5 C 1S 0.48255 -0.25131 0.29780 -0.28157 -0.10567 18 1PX 0.06067 0.12938 0.08683 0.05693 0.22138 19 1PY -0.09398 0.07337 0.20611 -0.17412 0.20887 20 1PZ -0.00706 0.00231 0.00018 -0.00795 -0.00181 21 6 C 1S 0.30558 0.17239 0.45402 0.11650 0.37668 22 1PX -0.06898 0.20531 -0.04759 0.32642 -0.03935 23 1PY -0.12106 -0.05479 -0.00945 0.01201 0.12237 24 1PZ 0.01419 0.00654 0.02006 0.00053 0.01189 25 7 H 1S 0.04988 0.19304 0.08101 0.20621 -0.14561 26 8 H 1S 0.04988 0.19338 -0.08028 -0.20573 -0.14620 27 9 H 1S 0.08695 0.05438 -0.20116 -0.06238 0.24285 28 10 H 1S 0.19456 -0.12971 -0.14200 0.16720 -0.06989 29 11 H 1S 0.19162 -0.14071 0.14180 -0.17375 -0.08204 30 12 H 1S 0.08703 0.05361 0.20141 0.06175 0.24300 31 13 H 1S 0.19464 -0.13019 0.14141 -0.16697 -0.07042 32 14 H 1S 0.19155 -0.14018 -0.14244 0.17396 -0.08153 6 7 8 9 10 O O O O O Eigenvalues -- -0.64207 -0.61809 -0.57547 -0.54593 -0.50711 1 1 C 1S 0.05989 0.05042 0.23140 -0.00337 -0.02192 2 1PX 0.29125 0.02872 0.18084 -0.20191 0.27986 3 1PY 0.16458 0.02554 0.12499 0.34700 0.02320 4 1PZ 0.00887 0.11046 -0.00344 -0.00454 0.03097 5 2 C 1S 0.05994 -0.05036 -0.23139 -0.00331 0.02221 6 1PX 0.29163 -0.02863 -0.18105 -0.20125 -0.28118 7 1PY -0.16397 0.02508 0.12433 -0.34744 0.02399 8 1PZ -0.00905 0.11045 -0.00347 0.00422 0.03114 9 3 C 1S 0.04904 0.06644 0.22868 0.01273 0.08804 10 1PX 0.01337 -0.03317 -0.04348 0.40358 0.00946 11 1PY -0.34439 -0.02594 -0.23519 -0.01813 0.45658 12 1PZ 0.00147 0.19511 -0.03341 -0.00029 -0.00501 13 4 C 1S 0.00088 -0.04153 -0.17501 -0.00448 0.02391 14 1PX -0.27096 0.02953 0.18122 -0.20064 0.25769 15 1PY -0.18372 -0.00853 0.06985 0.36688 0.01039 16 1PZ -0.00620 0.52282 -0.09990 -0.00191 -0.00595 17 5 C 1S 0.00077 0.04151 0.17503 -0.00451 -0.02427 18 1PX -0.27136 -0.02970 -0.18134 -0.19991 -0.25907 19 1PY 0.18315 -0.00838 0.06922 -0.36728 0.01115 20 1PZ 0.00572 0.52296 -0.09971 0.00187 -0.00624 21 6 C 1S 0.04908 -0.06641 -0.22866 0.01287 -0.08809 22 1PX 0.01253 0.03342 0.04399 0.40350 -0.01019 23 1PY 0.34451 -0.02538 -0.23511 0.01941 0.45664 24 1PZ -0.00181 0.19524 -0.03317 0.00016 -0.00553 25 7 H 1S 0.24371 0.05102 0.26764 -0.00301 0.17747 26 8 H 1S 0.24375 -0.05080 -0.26749 -0.00311 -0.17868 27 9 H 1S 0.24554 0.04550 0.28224 0.02066 -0.29498 28 10 H 1S 0.11725 -0.32823 -0.08714 -0.00765 -0.06721 29 11 H 1S 0.15031 -0.22569 0.22450 -0.00542 0.11079 30 12 H 1S 0.24563 -0.04523 -0.28223 0.02101 0.29501 31 13 H 1S 0.11685 0.32847 0.08713 -0.00771 0.06746 32 14 H 1S 0.15005 0.22587 -0.22463 -0.00552 -0.10978 11 12 13 14 15 O O O O O Eigenvalues -- -0.49806 -0.46521 -0.42798 -0.42452 -0.40277 1 1 C 1S -0.06431 -0.00683 0.01109 -0.01829 0.01255 2 1PX 0.30984 0.02145 -0.02658 -0.28173 -0.17955 3 1PY 0.27080 -0.02666 0.35525 0.01739 -0.00678 4 1PZ 0.02460 -0.10255 0.00446 -0.26596 0.51020 5 2 C 1S -0.06408 -0.00693 0.01084 0.01836 -0.01239 6 1PX 0.30925 0.02135 -0.02991 0.28128 0.17951 7 1PY -0.27008 0.02669 -0.35550 0.01313 -0.00705 8 1PZ -0.02467 0.10267 -0.00132 -0.26598 0.51041 9 3 C 1S 0.00976 0.03134 -0.01904 0.01017 0.01586 10 1PX -0.14627 -0.02591 0.03859 -0.34210 -0.15131 11 1PY 0.03594 -0.01969 0.32383 0.03061 0.00779 12 1PZ -0.01336 0.26343 0.01119 -0.14842 0.32240 13 4 C 1S 0.08203 0.00334 -0.00808 -0.02031 0.00122 14 1PX 0.33466 0.00038 -0.02680 0.33286 0.14726 15 1PY 0.25818 0.06048 -0.36653 -0.03261 -0.01035 16 1PZ -0.00802 0.48602 0.05220 0.06133 -0.12883 17 5 C 1S 0.08185 0.00340 -0.00838 0.02019 -0.00120 18 1PX 0.33414 0.00063 -0.02272 -0.33313 -0.14722 19 1PY -0.25748 -0.06048 0.36691 -0.02808 -0.01055 20 1PZ 0.00804 -0.48592 -0.05304 0.06043 -0.12880 21 6 C 1S 0.00944 0.03143 -0.01887 -0.01035 -0.01588 22 1PX -0.14627 -0.02614 0.03433 0.34255 0.15135 23 1PY -0.03415 0.01906 -0.32420 0.02671 0.00803 24 1PZ 0.01325 -0.26344 -0.00908 -0.14858 0.32211 25 7 H 1S 0.26929 -0.00149 0.13823 -0.21961 -0.12249 26 8 H 1S 0.26864 -0.00161 0.13499 0.22155 0.12266 27 9 H 1S -0.02008 0.02684 -0.29509 -0.01527 -0.00764 28 10 H 1S -0.11303 -0.33398 0.04814 -0.16505 0.04777 29 11 H 1S -0.18122 0.25429 0.14060 0.13226 0.15605 30 12 H 1S -0.01865 0.02652 -0.29530 0.01111 0.00741 31 13 H 1S -0.11265 -0.33399 0.04574 0.16550 -0.04779 32 14 H 1S -0.18149 0.25452 0.14255 -0.13001 -0.15601 16 17 18 19 20 O V V V V Eigenvalues -- -0.29959 0.00795 0.07841 0.15911 0.16150 1 1 C 1S 0.01863 -0.01265 -0.01714 0.00712 -0.04956 2 1PX -0.02715 0.01309 0.03355 -0.05292 0.20499 3 1PY -0.00767 0.01983 0.00352 0.19056 -0.05078 4 1PZ 0.39881 -0.39214 -0.57051 0.00758 0.04022 5 2 C 1S 0.01849 0.01258 -0.01688 -0.00662 -0.04961 6 1PX -0.02704 -0.01313 0.03354 0.05032 0.20533 7 1PY 0.00777 0.02001 -0.00362 0.19012 0.05297 8 1PZ -0.39850 -0.39181 0.57075 0.00803 -0.04012 9 3 C 1S -0.02847 0.03723 -0.01875 0.06531 -0.11649 10 1PX -0.01856 0.00737 0.02080 -0.04214 0.42614 11 1PY -0.01426 0.00834 0.00128 0.20063 -0.08367 12 1PZ -0.51162 0.57140 -0.40139 -0.01912 0.01746 13 4 C 1S 0.00111 0.00013 0.01324 0.12734 0.06650 14 1PX -0.00643 -0.01291 0.01785 -0.00884 0.38399 15 1PY 0.01280 0.01667 -0.00553 0.57070 -0.08920 16 1PZ 0.17794 -0.03912 0.01004 0.02378 0.02582 17 5 C 1S 0.00104 -0.00008 0.01321 -0.12802 0.06490 18 1PX -0.00646 0.01290 0.01786 0.00369 0.38343 19 1PY -0.01277 0.01661 0.00569 0.56972 0.09603 20 1PZ -0.17801 -0.03919 -0.01005 0.02401 -0.02566 21 6 C 1S -0.02860 -0.03735 -0.01875 -0.06412 -0.11685 22 1PX -0.01871 -0.00747 0.02089 0.03724 0.42620 23 1PY 0.01457 0.00867 -0.00104 0.19985 0.08658 24 1PZ 0.51173 0.57162 0.40105 -0.01920 -0.01763 25 7 H 1S -0.00367 0.00561 -0.00848 -0.08046 -0.16453 26 8 H 1S -0.00356 -0.00561 -0.00864 0.08220 -0.16388 27 9 H 1S 0.01598 -0.01198 0.00925 0.20309 0.01151 28 10 H 1S -0.16454 0.09725 -0.07653 0.10537 0.15219 29 11 H 1S 0.13232 0.07657 0.06736 -0.11746 0.19309 30 12 H 1S 0.01603 0.01205 0.00921 -0.20323 0.00925 31 13 H 1S -0.16466 -0.09742 -0.07655 -0.10686 0.15099 32 14 H 1S 0.13233 -0.07657 0.06742 0.11543 0.19419 21 22 23 24 25 V V V V V Eigenvalues -- 0.18764 0.19376 0.19875 0.20210 0.21577 1 1 C 1S -0.08563 -0.16682 -0.10638 -0.13482 -0.19687 2 1PX 0.21542 -0.01160 0.03223 0.38570 -0.03342 3 1PY -0.21546 0.46801 0.15444 -0.09844 -0.11031 4 1PZ 0.01130 0.00917 0.02729 0.03440 0.01080 5 2 C 1S 0.08497 0.16678 0.10578 -0.13470 -0.19376 6 1PX -0.21361 0.01018 -0.03169 0.38605 -0.03440 7 1PY -0.21542 0.46802 0.15476 0.10035 0.10933 8 1PZ 0.01094 0.00934 0.02719 -0.03436 -0.01062 9 3 C 1S 0.07798 0.07302 -0.01683 0.38752 -0.11861 10 1PX -0.45978 0.00364 -0.04182 0.13290 0.05480 11 1PY 0.00929 0.17986 0.06714 0.23209 0.39287 12 1PZ 0.00378 0.01751 -0.06841 -0.03006 0.01374 13 4 C 1S -0.10042 -0.13040 -0.04517 -0.04608 -0.11645 14 1PX -0.36133 -0.18859 -0.13279 -0.21588 0.00351 15 1PY 0.12390 -0.22103 -0.09385 0.03894 0.02577 16 1PZ -0.06225 -0.18117 0.39475 -0.02363 -0.05521 17 5 C 1S 0.10007 0.13033 0.04491 -0.04636 -0.11745 18 1PX 0.36049 0.18951 0.13270 -0.21738 0.00169 19 1PY 0.12443 -0.22058 -0.09372 -0.03982 -0.02574 20 1PZ -0.06232 -0.18145 0.39497 0.02272 0.05461 21 6 C 1S -0.07665 -0.07364 0.01771 0.38806 -0.11501 22 1PX 0.46037 -0.00392 0.04205 0.13200 0.05652 23 1PY 0.00953 0.17996 0.06627 -0.23184 -0.39288 24 1PZ 0.00390 0.01739 -0.06842 0.03054 -0.01307 25 7 H 1S -0.01457 -0.10395 -0.02213 -0.18396 0.22360 26 8 H 1S 0.01420 0.10426 0.02202 -0.18413 0.22120 27 9 H 1S -0.05804 0.13020 0.08044 -0.07562 0.44112 28 10 H 1S -0.12173 -0.22409 0.32350 -0.06720 0.03316 29 11 H 1S 0.06675 -0.04944 0.39487 -0.06370 0.12556 30 12 H 1S 0.05775 -0.12980 -0.08023 -0.07604 0.43854 31 13 H 1S 0.12170 0.22453 -0.32375 -0.06665 0.03364 32 14 H 1S -0.06657 0.04969 -0.39472 -0.06228 0.12627 26 27 28 29 30 V V V V V Eigenvalues -- 0.21698 0.22439 0.23038 0.23365 0.24035 1 1 C 1S -0.37626 0.02073 -0.25023 -0.32303 0.03831 2 1PX 0.05904 0.02920 -0.12326 -0.14560 -0.42703 3 1PY -0.05600 0.02378 -0.21042 0.20615 -0.15871 4 1PZ 0.01191 -0.03000 -0.00886 0.01846 -0.02037 5 2 C 1S 0.37824 0.02048 -0.24974 0.32341 -0.03833 6 1PX -0.05914 0.02928 -0.12399 0.14529 0.42765 7 1PY -0.05724 -0.02401 0.21058 0.20617 -0.15778 8 1PZ 0.01175 0.02998 0.00905 0.01834 -0.02040 9 3 C 1S -0.37143 -0.05809 0.21654 0.18467 0.15705 10 1PX -0.11358 0.01341 0.06092 -0.06913 0.07699 11 1PY 0.00870 0.07402 -0.13457 -0.27118 0.20628 12 1PZ 0.04162 -0.06481 -0.03792 -0.02141 -0.01588 13 4 C 1S 0.09532 0.01421 -0.17027 -0.07594 0.09047 14 1PX 0.14937 -0.03992 0.05408 0.04159 -0.20738 15 1PY -0.01816 -0.03959 0.09956 0.12434 -0.01154 16 1PZ -0.03329 0.46412 0.09750 0.01521 -0.00882 17 5 C 1S -0.09396 0.01420 -0.17021 0.07598 -0.09188 18 1PX -0.14946 -0.04005 0.05358 -0.04180 0.20765 19 1PY -0.01808 0.03949 -0.09933 0.12432 -0.01192 20 1PZ -0.03383 -0.46388 -0.09750 0.01515 -0.00888 21 6 C 1S 0.37202 -0.05817 0.21668 -0.18511 -0.15650 22 1PX 0.11278 0.01365 0.06051 0.06961 -0.07802 23 1PY 0.01275 -0.07381 0.13403 -0.27131 0.20579 24 1PZ 0.04177 0.06482 0.03796 -0.02140 -0.01599 25 7 H 1S 0.27908 -0.04876 0.36148 0.24188 0.34595 26 8 H 1S -0.28080 -0.04871 0.36146 -0.24238 -0.34611 27 9 H 1S 0.28852 0.10365 -0.26676 -0.34114 0.06636 28 10 H 1S -0.04385 0.34641 0.21554 0.10386 -0.13647 29 11 H 1S -0.02581 -0.36356 0.09145 -0.09667 0.15114 30 12 H 1S -0.29236 0.10359 -0.26630 0.34168 -0.06649 31 13 H 1S 0.04337 0.34631 0.21518 -0.10381 0.13746 32 14 H 1S 0.02429 -0.36386 0.09184 0.09659 -0.15001 31 32 V V Eigenvalues -- 0.24592 0.25458 1 1 C 1S -0.16815 0.04512 2 1PX -0.07419 -0.09851 3 1PY -0.14316 -0.11956 4 1PZ 0.01142 -0.00622 5 2 C 1S -0.16827 -0.04531 6 1PX -0.07327 0.09868 7 1PY 0.14279 -0.11918 8 1PZ -0.01135 -0.00627 9 3 C 1S -0.04124 0.03827 10 1PX 0.24148 -0.09637 11 1PY -0.05099 0.20287 12 1PZ 0.00950 -0.00551 13 4 C 1S 0.37039 -0.47919 14 1PX -0.07343 0.07226 15 1PY -0.21597 -0.08393 16 1PZ -0.01042 0.00400 17 5 C 1S 0.36976 0.47960 18 1PX -0.07301 -0.07205 19 1PY 0.21595 -0.08385 20 1PZ 0.01039 0.00405 21 6 C 1S -0.04207 -0.03839 22 1PX 0.24110 0.09623 23 1PY 0.05186 0.20322 24 1PZ -0.00963 -0.00564 25 7 H 1S 0.21269 0.08129 26 8 H 1S 0.21180 -0.08105 27 9 H 1S -0.00993 0.11492 28 10 H 1S -0.26908 0.28348 29 11 H 1S -0.27638 -0.28232 30 12 H 1S -0.00970 -0.11495 31 13 H 1S -0.26836 -0.28370 32 14 H 1S -0.27711 0.28211 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10577 2 1PX 0.05740 1.03626 3 1PY 0.03457 0.03557 0.99818 4 1PZ 0.02239 -0.01275 0.00452 1.02955 5 2 C 1S 0.29318 -0.00804 -0.49256 -0.02504 1.10571 6 1PX -0.00913 0.10426 -0.00314 0.00717 0.05749 7 1PY 0.49258 0.00478 -0.64202 -0.03213 -0.03442 8 1PZ 0.02518 -0.00711 -0.03224 0.34810 -0.02226 9 3 C 1S 0.00097 0.00723 0.00585 0.00010 0.28582 10 1PX -0.00147 0.01137 0.01985 0.00172 0.42400 11 1PY -0.00807 -0.01062 0.01400 0.00402 0.24880 12 1PZ -0.00195 0.00014 -0.01032 -0.01158 -0.05367 13 4 C 1S -0.02561 0.01788 0.00593 0.00838 0.00085 14 1PX -0.01875 0.00377 0.01753 0.00074 -0.01080 15 1PY -0.01463 0.02291 -0.01965 0.00708 -0.00541 16 1PZ -0.00252 0.00099 0.00317 -0.00593 0.00516 17 5 C 1S 0.00085 0.00518 0.00474 0.00140 -0.02561 18 1PX -0.01082 0.02332 -0.01583 0.00853 -0.01876 19 1PY 0.00539 0.01330 0.00847 0.00278 0.01459 20 1PZ -0.00520 0.00429 -0.00051 -0.08992 0.00254 21 6 C 1S 0.28568 -0.42198 0.23668 -0.06998 0.00096 22 1PX 0.42450 -0.46202 0.33278 -0.05066 -0.00148 23 1PY -0.24774 0.31420 -0.08287 0.03031 0.00806 24 1PZ 0.05414 -0.07977 0.00691 0.91299 0.00191 25 7 H 1S 0.56814 0.69398 0.40087 0.01860 -0.01845 26 8 H 1S -0.01843 0.00271 0.02091 0.00131 0.56808 27 9 H 1S 0.04230 -0.00024 -0.06365 -0.00107 -0.01851 28 10 H 1S 0.00357 -0.00050 -0.00263 -0.00586 0.01734 29 11 H 1S 0.03619 -0.04482 0.02317 0.09562 0.00666 30 12 H 1S -0.01850 0.02046 -0.01120 0.01543 0.04228 31 13 H 1S 0.01727 -0.01906 0.01774 -0.12402 0.00357 32 14 H 1S 0.00667 -0.00267 -0.00004 0.00258 0.03611 6 7 8 9 10 6 1PX 1.03645 7 1PY -0.03549 0.99805 8 1PZ 0.01267 0.00450 1.02954 9 3 C 1S -0.42152 -0.23770 0.06961 1.10866 10 1PX -0.46042 -0.33364 0.05018 0.00423 0.97444 11 1PY -0.31512 -0.08431 0.02976 -0.06945 0.00700 12 1PZ 0.07935 0.00650 0.91308 0.02398 0.00554 13 4 C 1S 0.00521 -0.00472 -0.00141 0.25369 -0.37032 14 1PX 0.02331 0.01585 -0.00850 0.46092 -0.49808 15 1PY -0.01328 0.00847 0.00280 -0.22594 0.31053 16 1PZ -0.00427 -0.00046 -0.08985 0.04382 -0.05304 17 5 C 1S 0.01789 -0.00588 -0.00832 0.00744 -0.00910 18 1PX 0.00385 -0.01747 -0.00074 -0.01117 0.01560 19 1PY -0.02285 -0.01973 0.00694 -0.00242 -0.00721 20 1PZ -0.00101 0.00319 -0.00595 -0.00078 0.00577 21 6 C 1S 0.00725 -0.00585 -0.00010 -0.02875 0.00759 22 1PX 0.01140 -0.01987 -0.00175 0.00753 -0.03364 23 1PY 0.01061 0.01397 0.00405 0.02147 -0.00589 24 1PZ -0.00007 -0.01040 -0.01156 -0.02665 -0.01447 25 7 H 1S 0.00274 -0.02092 -0.00135 0.04220 0.05739 26 8 H 1S 0.69495 -0.39924 -0.01888 -0.01923 -0.01878 27 9 H 1S 0.02043 0.01124 -0.01537 0.57083 -0.00392 28 10 H 1S -0.01906 -0.01785 0.12387 0.00907 -0.01365 29 11 H 1S -0.00266 0.00003 -0.00257 0.03244 -0.04529 30 12 H 1S -0.00038 0.06361 0.00111 0.01122 -0.00281 31 13 H 1S -0.00052 0.00263 0.00584 0.02450 -0.02209 32 14 H 1S -0.04468 -0.02319 -0.09567 0.00945 -0.02057 11 12 13 14 15 11 1PY 1.04803 12 1PZ 0.00488 0.99485 13 4 C 1S 0.23182 -0.01909 1.03066 14 1PX 0.34698 -0.02268 -0.04356 1.07887 15 1PY -0.07550 0.00912 -0.02597 0.03388 1.01950 16 1PZ 0.03039 0.18463 -0.00706 -0.00964 0.00131 17 5 C 1S -0.00281 0.00014 0.22358 0.04980 0.45958 18 1PX 0.00571 -0.00126 0.05075 0.10360 0.05244 19 1PY 0.01163 -0.00469 -0.45948 -0.05079 -0.70488 20 1PZ 0.00100 0.03477 -0.02526 -0.00006 -0.04336 21 6 C 1S -0.02147 0.02674 0.00745 -0.01116 0.00241 22 1PX 0.00576 0.01460 -0.00911 0.01559 0.00720 23 1PY 0.01423 -0.01087 0.00280 -0.00571 0.01163 24 1PZ -0.01067 -0.33270 -0.00013 0.00126 -0.00474 25 7 H 1S 0.03184 -0.01097 0.01145 0.00526 0.00615 26 8 H 1S -0.01416 0.00864 0.03691 0.06219 -0.02919 27 9 H 1S -0.79964 -0.02315 -0.02328 -0.02435 0.01411 28 10 H 1S 0.00400 -0.05253 0.48618 -0.35387 -0.21655 29 11 H 1S 0.02289 -0.03193 0.00051 -0.00499 0.01374 30 12 H 1S 0.00645 -0.00894 0.03896 0.00846 0.07050 31 13 H 1S 0.01554 0.04201 0.00606 -0.00133 0.01469 32 14 H 1S 0.00307 0.04232 0.48505 -0.51141 -0.27713 16 17 18 19 20 16 1PZ 1.14910 17 5 C 1S 0.02523 1.03061 18 1PX 0.00014 -0.04361 1.07910 19 1PY -0.04334 0.02584 -0.03375 1.01942 20 1PZ 0.06601 0.00709 0.00968 0.00135 1.14910 21 6 C 1S 0.00077 0.25378 0.46046 0.22696 -0.04409 22 1PX -0.00580 -0.36983 -0.49644 -0.31142 0.05331 23 1PY 0.00102 -0.23271 -0.34794 -0.07691 0.03076 24 1PZ 0.03472 0.01923 0.02292 0.00943 0.18474 25 7 H 1S 0.00280 0.03689 0.06207 0.02930 -0.00455 26 8 H 1S 0.00454 0.01145 0.00527 -0.00614 -0.00282 27 9 H 1S -0.00436 0.03894 0.00860 -0.07046 -0.00373 28 10 H 1S -0.73494 0.00605 -0.00129 -0.01467 0.01440 29 11 H 1S 0.00978 0.48500 -0.51242 0.27603 -0.61702 30 12 H 1S 0.00373 -0.02327 -0.02428 -0.01415 0.00439 31 13 H 1S -0.01440 0.48615 -0.35395 0.21576 0.73511 32 14 H 1S 0.61733 0.00051 -0.00495 -0.01375 -0.00979 21 22 23 24 25 21 6 C 1S 1.10865 22 1PX 0.00415 0.97449 23 1PY 0.06943 -0.00716 1.04800 24 1PZ -0.02413 -0.00561 0.00487 0.99480 25 7 H 1S -0.01923 -0.01883 0.01412 -0.00873 0.86009 26 8 H 1S 0.04219 0.05748 -0.03170 0.01109 -0.01392 27 9 H 1S 0.01122 -0.00280 -0.00645 0.00889 -0.01282 28 10 H 1S 0.02451 -0.02203 -0.01562 -0.04191 0.00426 29 11 H 1S 0.00947 -0.02061 -0.00314 -0.04232 -0.00703 30 12 H 1S 0.57084 -0.00568 0.79964 0.02278 -0.01324 31 13 H 1S 0.00910 -0.01365 -0.00402 0.05262 -0.00200 32 14 H 1S 0.03242 -0.04524 -0.02296 0.03196 0.00966 26 27 28 29 30 26 8 H 1S 0.86008 27 9 H 1S -0.01326 0.86413 28 10 H 1S -0.00203 -0.00284 0.84912 29 11 H 1S 0.00968 -0.00703 -0.03402 0.85279 30 12 H 1S -0.01281 0.01079 -0.00422 -0.00657 0.86414 31 13 H 1S 0.00425 -0.00422 0.05895 0.03105 -0.00282 32 14 H 1S -0.00700 -0.00654 0.03103 0.03067 -0.00702 31 32 31 13 H 1S 0.84908 32 14 H 1S -0.03403 0.85281 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10577 2 1PX 0.00000 1.03626 3 1PY 0.00000 0.00000 0.99818 4 1PZ 0.00000 0.00000 0.00000 1.02955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10571 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03645 7 1PY 0.00000 0.99805 8 1PZ 0.00000 0.00000 1.02954 9 3 C 1S 0.00000 0.00000 0.00000 1.10866 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97444 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04803 12 1PZ 0.00000 0.99485 13 4 C 1S 0.00000 0.00000 1.03066 14 1PX 0.00000 0.00000 0.00000 1.07887 15 1PY 0.00000 0.00000 0.00000 0.00000 1.01950 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.14910 17 5 C 1S 0.00000 1.03061 18 1PX 0.00000 0.00000 1.07910 19 1PY 0.00000 0.00000 0.00000 1.01942 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.14910 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10865 22 1PX 0.00000 0.97449 23 1PY 0.00000 0.00000 1.04800 24 1PZ 0.00000 0.00000 0.00000 0.99480 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86009 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86008 27 9 H 1S 0.00000 0.86413 28 10 H 1S 0.00000 0.00000 0.84912 29 11 H 1S 0.00000 0.00000 0.00000 0.85279 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86414 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.84908 32 14 H 1S 0.00000 0.85281 Gross orbital populations: 1 1 1 C 1S 1.10577 2 1PX 1.03626 3 1PY 0.99818 4 1PZ 1.02955 5 2 C 1S 1.10571 6 1PX 1.03645 7 1PY 0.99805 8 1PZ 1.02954 9 3 C 1S 1.10866 10 1PX 0.97444 11 1PY 1.04803 12 1PZ 0.99485 13 4 C 1S 1.03066 14 1PX 1.07887 15 1PY 1.01950 16 1PZ 1.14910 17 5 C 1S 1.03061 18 1PX 1.07910 19 1PY 1.01942 20 1PZ 1.14910 21 6 C 1S 1.10865 22 1PX 0.97449 23 1PY 1.04800 24 1PZ 0.99480 25 7 H 1S 0.86009 26 8 H 1S 0.86008 27 9 H 1S 0.86413 28 10 H 1S 0.84912 29 11 H 1S 0.85279 30 12 H 1S 0.86414 31 13 H 1S 0.84908 32 14 H 1S 0.85281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169751 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.278134 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.278228 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125941 7 H 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860076 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864126 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849124 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852791 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.849076 0.000000 14 H 0.000000 0.852809 Mulliken charges: 1 1 C -0.169751 2 C -0.169743 3 C -0.125972 4 C -0.278134 5 C -0.278228 6 C -0.125941 7 H 0.139914 8 H 0.139924 9 H 0.135874 10 H 0.150876 11 H 0.147209 12 H 0.135857 13 H 0.150924 14 H 0.147191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029837 2 C -0.029819 3 C 0.009902 4 C 0.019933 5 C 0.019905 6 C 0.009917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9922 Y= -0.0008 Z= -0.0002 Tot= 0.9922 N-N= 1.353671822099D+02 E-N=-2.305399592196D+02 KE=-1.988000906529D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.146140 -1.151116 2 O -0.977118 -0.979889 3 O -0.964263 -0.963730 4 O -0.794317 -0.780325 5 O -0.775344 -0.758491 6 O -0.642075 -0.626007 7 O -0.618089 -0.609053 8 O -0.575472 -0.606131 9 O -0.545930 -0.461917 10 O -0.507112 -0.493713 11 O -0.498056 -0.480276 12 O -0.465209 -0.472732 13 O -0.427981 -0.413473 14 O -0.424522 -0.407438 15 O -0.402767 -0.404817 16 O -0.299586 -0.330895 17 V 0.007952 -0.272974 18 V 0.078411 -0.227078 19 V 0.159106 -0.170393 20 V 0.161495 -0.178815 21 V 0.187636 -0.139291 22 V 0.193756 -0.167630 23 V 0.198755 -0.225294 24 V 0.202097 -0.180803 25 V 0.215766 -0.221151 26 V 0.216980 -0.239588 27 V 0.224388 -0.204552 28 V 0.230376 -0.228118 29 V 0.233645 -0.202510 30 V 0.240348 -0.170204 31 V 0.245924 -0.196320 32 V 0.254582 -0.203865 Total kinetic energy from orbitals=-1.988000906529D+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 -0.078061343 0.034714352 0.019926813 2 6 0.077968520 0.034492226 -0.019850541 3 6 0.021498820 -0.138511717 0.014303358 4 6 0.085609322 0.052111581 -0.001321705 5 6 -0.085443574 0.052349435 0.001236778 6 6 -0.021543550 -0.138955478 -0.014176220 7 1 0.003265496 0.005777885 -0.000496086 8 1 -0.003255072 0.005790639 0.000456895 9 1 -0.005891680 -0.000245208 -0.004239003 10 1 0.018970392 0.019399055 0.028018295 11 1 -0.017570579 0.027019719 0.021844087 12 1 0.005849576 -0.000261168 0.004251893 13 1 -0.018969774 0.019366217 -0.028072924 14 1 0.017573447 0.026952462 -0.021881641 ------------------------------------------------------------------- Cartesian Forces: Max 0.138955478 RMS 0.044062042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154861310 RMS 0.029758252 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02058 0.02092 0.02115 0.02137 0.02164 Eigenvalues --- 0.02165 0.02169 0.04361 0.04645 0.06579 Eigenvalues --- 0.06795 0.11002 0.11021 0.11026 0.13213 Eigenvalues --- 0.15625 0.15629 0.15905 0.15943 0.21503 Eigenvalues --- 0.21535 0.22074 0.33718 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.41197 0.41779 0.44926 0.45639 0.46342 Eigenvalues --- 0.46462 RFO step: Lambda=-1.15932473D-01 EMin= 2.05812393D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.05686350 RMS(Int)= 0.00082357 Iteration 2 RMS(Cart)= 0.00101626 RMS(Int)= 0.00027682 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00027682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05761 0.00000 0.05773 0.05728 2.69376 R2 2.65871 -0.04449 0.00000 -0.05517 -0.05542 2.60329 R3 2.07796 -0.00664 0.00000 -0.00952 -0.00952 2.06845 R4 2.65823 -0.04428 0.00000 -0.05491 -0.05516 2.60307 R5 2.07805 -0.00664 0.00000 -0.00952 -0.00952 2.06852 R6 2.63697 0.10122 0.00000 0.11699 0.11722 2.75419 R7 2.07809 -0.00589 0.00000 -0.00845 -0.00845 2.06964 R8 2.63584 0.15486 0.00000 0.18004 0.18048 2.81631 R9 2.02201 0.03781 0.00000 0.05032 0.05032 2.07233 R10 2.02201 0.03759 0.00000 0.05002 0.05002 2.07203 R11 2.63643 0.10154 0.00000 0.11726 0.11749 2.75392 R12 2.02201 0.03761 0.00000 0.05006 0.05006 2.07206 R13 2.02201 0.03783 0.00000 0.05035 0.05035 2.07236 R14 2.07795 -0.00585 0.00000 -0.00839 -0.00839 2.06956 A1 2.08945 0.02125 0.00000 0.02256 0.02173 2.11117 A2 2.09435 -0.01047 0.00000 -0.01071 -0.01036 2.08398 A3 2.09449 -0.01043 0.00000 -0.01046 -0.01008 2.08441 A4 2.08968 0.02125 0.00000 0.02252 0.02169 2.11137 A5 2.09406 -0.01046 0.00000 -0.01067 -0.01032 2.08374 A6 2.09466 -0.01044 0.00000 -0.01050 -0.01012 2.08455 A7 2.07959 0.01185 0.00000 0.02324 0.02307 2.10265 A8 2.08966 -0.00618 0.00000 -0.01119 -0.01114 2.07852 A9 2.09427 -0.00499 0.00000 -0.00889 -0.00891 2.08537 A10 2.09429 -0.03253 0.00000 -0.04323 -0.04236 2.05193 A11 1.87080 0.00520 0.00000 0.00168 0.00182 1.87262 A12 1.87080 0.01031 0.00000 0.01264 0.01262 1.88342 A13 1.87080 0.01501 0.00000 0.02662 0.02620 1.89700 A14 1.87080 0.01219 0.00000 0.02281 0.02271 1.89352 A15 1.87700 -0.00931 0.00000 -0.02065 -0.02087 1.85612 A16 2.09448 -0.03255 0.00000 -0.04326 -0.04240 2.05208 A17 1.87076 0.01220 0.00000 0.02282 0.02272 1.89348 A18 1.87076 0.01500 0.00000 0.02658 0.02616 1.89692 A19 1.87076 0.01033 0.00000 0.01269 0.01267 1.88343 A20 1.87076 0.00521 0.00000 0.00171 0.00184 1.87260 A21 1.87697 -0.00932 0.00000 -0.02066 -0.02088 1.85609 A22 2.07952 0.01183 0.00000 0.02325 0.02307 2.10260 A23 2.08961 -0.00618 0.00000 -0.01122 -0.01118 2.07843 A24 2.09426 -0.00496 0.00000 -0.00883 -0.00885 2.08540 D1 -0.21205 0.00483 0.00000 0.02327 0.02347 -0.18858 D2 3.03451 0.00163 0.00000 0.00904 0.00923 3.04374 D3 3.03572 0.00162 0.00000 0.00895 0.00913 3.04485 D4 -0.00091 -0.00159 0.00000 -0.00528 -0.00511 -0.00602 D5 0.21218 -0.00379 0.00000 -0.01724 -0.01708 0.19510 D6 3.14135 -0.00075 0.00000 -0.00142 -0.00129 3.14007 D7 -3.03560 -0.00057 0.00000 -0.00293 -0.00275 -3.03835 D8 -0.10643 0.00246 0.00000 0.01289 0.01304 -0.09338 D9 0.21103 -0.00379 0.00000 -0.01720 -0.01703 0.19400 D10 3.14093 -0.00078 0.00000 -0.00145 -0.00132 3.13961 D11 -3.03556 -0.00059 0.00000 -0.00297 -0.00280 -3.03835 D12 -0.10567 0.00243 0.00000 0.01277 0.01292 -0.09275 D13 -0.21200 0.00075 0.00000 0.00738 0.00744 -0.20457 D14 1.92417 0.00202 0.00000 0.01360 0.01384 1.93802 D15 -2.34817 -0.00117 0.00000 -0.00326 -0.00325 -2.35143 D16 -3.14132 -0.00214 0.00000 -0.00813 -0.00809 3.13378 D17 -1.00515 -0.00086 0.00000 -0.00192 -0.00168 -1.00683 D18 1.00569 -0.00406 0.00000 -0.01878 -0.01878 0.98691 D19 0.21520 -0.00404 0.00000 -0.00975 -0.00967 0.20553 D20 2.35141 -0.00301 0.00000 -0.00401 -0.00406 2.34735 D21 -1.92101 -0.00051 0.00000 -0.00378 -0.00358 -1.92459 D22 -1.92097 -0.00052 0.00000 -0.00380 -0.00360 -1.92457 D23 0.21524 0.00050 0.00000 0.00194 0.00201 0.21724 D24 2.22600 0.00300 0.00000 0.00217 0.00249 2.22849 D25 2.35137 -0.00303 0.00000 -0.00406 -0.00411 2.34726 D26 -1.79560 -0.00201 0.00000 0.00168 0.00149 -1.79411 D27 0.21516 0.00049 0.00000 0.00191 0.00198 0.21714 D28 -0.21320 0.00079 0.00000 0.00749 0.00753 -0.20567 D29 3.14138 -0.00211 0.00000 -0.00810 -0.00805 3.13333 D30 -2.34941 -0.00115 0.00000 -0.00319 -0.00318 -2.35260 D31 1.00517 -0.00405 0.00000 -0.01877 -0.01877 0.98640 D32 1.92301 0.00203 0.00000 0.01364 0.01389 1.93690 D33 -1.00559 -0.00087 0.00000 -0.00194 -0.00170 -1.00729 Item Value Threshold Converged? Maximum Force 0.154861 0.000450 NO RMS Force 0.029758 0.000300 NO Maximum Displacement 0.157352 0.001800 NO RMS Displacement 0.056720 0.001200 NO Predicted change in Energy=-5.622230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331592 0.474541 0.007018 2 6 0 2.756998 0.474524 -0.006938 3 6 0 3.464774 1.650310 -0.125469 4 6 0 2.789559 2.935575 0.002417 5 6 0 1.299250 2.935511 -0.005358 6 6 0 0.624006 1.650652 0.124772 7 1 0 0.794199 -0.479027 0.010264 8 1 0 3.294175 -0.479216 -0.008472 9 1 0 4.559388 1.614675 -0.130899 10 1 0 3.136087 3.394365 0.936240 11 1 0 0.947282 3.585057 0.804886 12 1 0 -0.470566 1.615110 0.130671 13 1 0 0.952766 3.392660 -0.940021 14 1 0 3.141513 3.583623 -0.809008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425474 0.000000 3 C 2.439355 1.377487 0.000000 4 C 2.860485 2.461284 1.457455 0.000000 5 C 2.461214 2.860330 2.521044 1.490329 0.000000 6 C 1.377599 2.439319 2.851769 2.521035 1.457310 7 H 1.094575 2.182231 3.418255 3.954874 3.451723 8 H 2.182115 1.094615 2.139550 3.451891 3.954756 9 H 3.426017 2.136334 1.095207 2.212429 3.519782 10 H 3.555984 3.091725 2.068088 1.096629 2.114502 11 H 3.234130 3.689111 3.308561 2.111817 1.096488 12 H 2.136343 3.425937 3.943824 3.519729 2.212287 13 H 3.091247 3.555477 3.163774 2.114456 1.096646 14 H 3.688916 3.233832 2.075915 1.096471 2.111832 6 7 8 9 10 6 C 0.000000 7 H 2.139534 0.000000 8 H 3.418171 2.500046 0.000000 9 H 3.943842 4.310471 2.449517 0.000000 10 H 3.163790 4.620068 3.990251 2.516320 0.000000 11 H 2.075810 4.143867 4.763168 4.219645 2.201019 12 H 1.095165 2.449396 4.310318 5.036751 4.101540 13 H 2.067961 3.989755 4.619676 4.101662 2.878758 14 H 3.308499 4.763005 4.143770 2.519317 1.755488 11 12 13 14 11 H 0.000000 12 H 2.519037 0.000000 13 H 1.755490 2.516335 0.000000 14 H 2.723841 4.219616 2.200964 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.274884 0.711464 0.026724 2 6 0 1.273956 -0.713019 -0.026408 3 6 0 0.097626 -1.424781 0.057928 4 6 0 -1.187108 -0.743413 -0.038875 5 6 0 -1.186072 0.744879 0.039018 6 6 0 0.099318 1.424615 -0.058363 7 1 0 2.228806 1.247760 0.049384 8 1 0 2.227343 -1.250328 -0.049537 9 1 0 0.132540 -2.518462 0.011867 10 1 0 -1.645493 -1.045301 -0.988266 11 1 0 -1.834837 1.135030 -0.754186 12 1 0 0.135581 2.518228 -0.012728 13 1 0 -1.643627 1.047313 0.988654 14 1 0 -1.835937 -1.132713 0.754672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1484273 5.1317282 2.6580129 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5331702687 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000718 0.000007 0.000866 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.441221625027E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0022 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 -0.042091929 0.022146530 0.016081182 2 6 0.042052601 0.022005214 -0.016018451 3 6 -0.004979525 -0.062417802 0.016196564 4 6 0.024601319 0.017939619 -0.004069307 5 6 -0.024553062 0.018059892 0.004054223 6 6 0.004982991 -0.062614460 -0.016185871 7 1 0.003684192 0.001803218 -0.000495027 8 1 -0.003675787 0.001821774 0.000464693 9 1 -0.004371013 0.003983404 -0.003872524 10 1 0.005830410 0.006880856 0.009434239 11 1 -0.005208567 0.009778342 0.006732514 12 1 0.004349035 0.003985313 0.003877770 13 1 -0.005831989 0.006866380 -0.009448408 14 1 0.005211324 0.009761720 -0.006751597 ------------------------------------------------------------------- Cartesian Forces: Max 0.062614460 RMS 0.019591300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041497837 RMS 0.010389658 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.91D-02 DEPred=-5.62D-02 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1559D-01 Trust test= 8.73D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02054 0.02089 0.02106 0.02133 0.02152 Eigenvalues --- 0.02155 0.02167 0.04477 0.04745 0.06571 Eigenvalues --- 0.06827 0.10742 0.10759 0.10850 0.12992 Eigenvalues --- 0.15637 0.15697 0.15927 0.15960 0.21390 Eigenvalues --- 0.21574 0.22034 0.33641 0.33720 0.33722 Eigenvalues --- 0.33727 0.37230 0.37230 0.37230 0.37663 Eigenvalues --- 0.41275 0.41345 0.44426 0.45613 0.46343 Eigenvalues --- 0.61735 RFO step: Lambda=-1.09333935D-02 EMin= 2.05418561D-02 Quartic linear search produced a step of 0.67019. Iteration 1 RMS(Cart)= 0.04324018 RMS(Int)= 0.00289789 Iteration 2 RMS(Cart)= 0.00219169 RMS(Int)= 0.00211671 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00211671 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00211671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69376 0.02324 0.03839 0.01650 0.05350 2.74726 R2 2.60329 -0.02903 -0.03714 -0.05395 -0.09179 2.51149 R3 2.06845 -0.00338 -0.00638 -0.00641 -0.01279 2.05566 R4 2.60307 -0.02894 -0.03697 -0.05381 -0.09148 2.51159 R5 2.06852 -0.00339 -0.00638 -0.00645 -0.01284 2.05569 R6 2.75419 0.03292 0.07856 0.00112 0.08045 2.83464 R7 2.06964 -0.00448 -0.00567 -0.01275 -0.01842 2.05122 R8 2.81631 0.04150 0.12095 -0.02971 0.09226 2.90857 R9 2.07233 0.01275 0.03373 0.00410 0.03783 2.11015 R10 2.07203 0.01244 0.03353 0.00303 0.03656 2.10859 R11 2.75392 0.03303 0.07874 0.00113 0.08065 2.83457 R12 2.07206 0.01244 0.03355 0.00300 0.03655 2.10861 R13 2.07236 0.01276 0.03375 0.00408 0.03783 2.11019 R14 2.06956 -0.00446 -0.00562 -0.01270 -0.01832 2.05124 A1 2.11117 0.00493 0.01456 -0.00639 0.00303 2.11421 A2 2.08398 -0.00482 -0.00695 -0.01665 -0.02401 2.05997 A3 2.08441 0.00012 -0.00676 0.03162 0.02430 2.10871 A4 2.11137 0.00491 0.01454 -0.00656 0.00288 2.11424 A5 2.08374 -0.00480 -0.00691 -0.01652 -0.02381 2.05993 A6 2.08455 0.00011 -0.00678 0.03149 0.02417 2.10872 A7 2.10265 0.00741 0.01546 0.03680 0.04841 2.15107 A8 2.07852 0.00022 -0.00747 0.03085 0.02107 2.09960 A9 2.08537 -0.00710 -0.00597 -0.04533 -0.05412 2.03124 A10 2.05193 -0.01190 -0.02839 -0.01343 -0.04064 2.01129 A11 1.87262 0.00231 0.00122 0.00344 0.00649 1.87911 A12 1.88342 0.00537 0.00846 0.02370 0.03033 1.91375 A13 1.89700 0.00490 0.01756 -0.00134 0.01406 1.91106 A14 1.89352 0.00321 0.01522 -0.00136 0.01559 1.90911 A15 1.85612 -0.00337 -0.01399 -0.01120 -0.02540 1.83072 A16 2.05208 -0.01192 -0.02842 -0.01351 -0.04074 2.01134 A17 1.89348 0.00322 0.01523 -0.00128 0.01567 1.90915 A18 1.89692 0.00490 0.01753 -0.00135 0.01402 1.91094 A19 1.88343 0.00538 0.00849 0.02376 0.03043 1.91386 A20 1.87260 0.00232 0.00123 0.00340 0.00646 1.87906 A21 1.85609 -0.00337 -0.01400 -0.01120 -0.02541 1.83068 A22 2.10260 0.00740 0.01546 0.03689 0.04850 2.15109 A23 2.07843 0.00022 -0.00749 0.03091 0.02108 2.09951 A24 2.08540 -0.00709 -0.00593 -0.04534 -0.05411 2.03129 D1 -0.18858 0.00445 0.01573 0.18357 0.19856 0.00998 D2 3.04374 0.00162 0.00619 0.07410 0.08174 3.12548 D3 3.04485 0.00160 0.00612 0.07318 0.08077 3.12562 D4 -0.00602 -0.00122 -0.00342 -0.03630 -0.03604 -0.04206 D5 0.19510 -0.00313 -0.01145 -0.13896 -0.15108 0.04402 D6 3.14007 -0.00084 -0.00086 -0.01373 -0.01094 3.12912 D7 -3.03835 -0.00054 -0.00184 -0.03105 -0.03255 -3.07090 D8 -0.09338 0.00175 0.00874 0.09419 0.10759 0.01420 D9 0.19400 -0.00313 -0.01141 -0.13844 -0.15050 0.04351 D10 3.13961 -0.00084 -0.00088 -0.01365 -0.01087 3.12874 D11 -3.03835 -0.00055 -0.00187 -0.03138 -0.03291 -3.07127 D12 -0.09275 0.00173 0.00866 0.09342 0.10672 0.01397 D13 -0.20457 0.00091 0.00498 0.06026 0.06655 -0.13801 D14 1.93802 0.00092 0.00928 0.05181 0.06204 2.00005 D15 -2.35143 0.00077 -0.00218 0.05208 0.05074 -2.30069 D16 3.13378 -0.00221 -0.00542 -0.07357 -0.07588 3.05790 D17 -1.00683 -0.00220 -0.00112 -0.08202 -0.08040 -1.08723 D18 0.98691 -0.00235 -0.01258 -0.08175 -0.09169 0.89522 D19 0.20553 -0.00244 -0.00648 -0.02798 -0.03135 0.17418 D20 2.34735 -0.00126 -0.00272 -0.00699 -0.00783 2.33952 D21 -1.92459 -0.00094 -0.00240 -0.02161 -0.02199 -1.94658 D22 -1.92457 -0.00095 -0.00241 -0.02173 -0.02212 -1.94670 D23 0.21724 0.00023 0.00134 -0.00074 0.00139 0.21864 D24 2.22849 0.00055 0.00167 -0.01536 -0.01277 2.21572 D25 2.34726 -0.00126 -0.00276 -0.00707 -0.00795 2.33930 D26 -1.79411 -0.00008 0.00100 0.01392 0.01556 -1.77855 D27 0.21714 0.00023 0.00132 -0.00070 0.00140 0.21854 D28 -0.20567 0.00093 0.00505 0.06081 0.06716 -0.13851 D29 3.13333 -0.00220 -0.00540 -0.07351 -0.07580 3.05753 D30 -2.35260 0.00078 -0.00213 0.05253 0.05123 -2.30137 D31 0.98640 -0.00235 -0.01258 -0.08178 -0.09173 0.89468 D32 1.93690 0.00093 0.00931 0.05225 0.06250 1.99940 D33 -1.00729 -0.00220 -0.00114 -0.08206 -0.08045 -1.08774 Item Value Threshold Converged? Maximum Force 0.041498 0.000450 NO RMS Force 0.010390 0.000300 NO Maximum Displacement 0.114769 0.001800 NO RMS Displacement 0.043626 0.001200 NO Predicted change in Energy=-1.002900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318934 0.467797 0.047683 2 6 0 2.769622 0.467665 -0.047188 3 6 0 3.455839 1.605192 -0.087012 4 6 0 2.813793 2.956975 0.015657 5 6 0 1.275024 2.956959 -0.018605 6 6 0 0.632906 1.605420 0.086226 7 1 0 0.807497 -0.492187 0.061498 8 1 0 3.280926 -0.492422 -0.059783 9 1 0 4.539584 1.589184 -0.145885 10 1 0 3.165402 3.427866 0.965146 11 1 0 0.886548 3.620789 0.789784 12 1 0 -0.450830 1.589543 0.145476 13 1 0 0.923540 3.426250 -0.968954 14 1 0 3.202235 3.619330 -0.793940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453787 0.000000 3 C 2.424495 1.329078 0.000000 4 C 2.903729 2.490495 1.500027 0.000000 5 C 2.490432 2.903657 2.566692 1.539150 0.000000 6 C 1.329025 2.424426 2.828244 2.566700 1.499988 7 H 1.087808 2.187021 3.381533 3.990494 3.481610 8 H 2.187003 1.087822 2.105070 3.481701 3.990434 9 H 3.415782 2.097692 1.085461 2.208010 3.541802 10 H 3.607380 3.153450 2.124507 1.116646 2.182441 11 H 3.267879 3.766786 3.381221 2.180412 1.115830 12 H 2.097604 3.415705 3.913612 3.541820 2.208013 13 H 3.153146 3.607062 3.241390 2.182369 1.116664 14 H 3.766605 3.267687 2.149607 1.115817 2.180372 6 7 8 9 10 6 C 0.000000 7 H 2.105006 0.000000 8 H 3.381459 2.476400 0.000000 9 H 3.913601 4.278269 2.434074 0.000000 10 H 3.241504 4.662950 4.053699 2.550200 0.000000 11 H 2.149661 4.177705 4.834595 4.283407 2.293719 12 H 1.085470 2.433935 4.278166 4.998912 4.138650 13 H 2.124451 4.053325 4.662601 4.138603 2.960860 14 H 3.381121 4.834368 4.177521 2.515943 1.769858 11 12 13 14 11 H 0.000000 12 H 2.515884 0.000000 13 H 1.769850 2.550360 0.000000 14 H 2.805457 4.283389 2.293548 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.274661 0.726030 -0.017412 2 6 0 1.273896 -0.727337 0.017512 3 6 0 0.135949 -1.413930 0.028192 4 6 0 -1.215393 -0.767383 -0.048834 5 6 0 -1.214523 0.768661 0.048899 6 6 0 0.137458 1.413747 -0.028402 7 1 0 2.234946 1.237025 -0.009441 8 1 0 2.233681 -1.239301 0.009664 9 1 0 0.151296 -2.499191 0.042302 10 1 0 -1.685800 -1.079227 -1.012353 11 1 0 -1.877549 1.190565 -0.743231 12 1 0 0.153996 2.498995 -0.042868 13 1 0 -1.684297 1.080909 1.012617 14 1 0 -1.878552 -1.188506 0.743581 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1071594 5.0043541 2.6130241 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8691846778 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000007 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.327887578508E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0017 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 0.002099214 -0.015103536 -0.001470414 2 6 -0.002050585 -0.015052619 0.001487064 3 6 0.007687648 0.014171536 0.001617285 4 6 0.004099185 0.003287067 -0.000093194 5 6 -0.004091796 0.003326258 0.000088843 6 6 -0.007742278 0.014213536 -0.001636325 7 1 0.001769385 -0.002462436 0.001473973 8 1 -0.001768179 -0.002453031 -0.001467187 9 1 0.002543208 0.003693756 -0.001070877 10 1 -0.001164824 -0.001068266 -0.001652221 11 1 0.001184308 -0.002601258 -0.001800517 12 1 -0.002545199 0.003703933 0.001063204 13 1 0.001159399 -0.001066381 0.001657178 14 1 -0.001179486 -0.002588559 0.001803189 ------------------------------------------------------------------- Cartesian Forces: Max 0.015103536 RMS 0.005229875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020164523 RMS 0.003818589 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.13D-02 DEPred=-1.00D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5275D+00 Trust test= 1.13D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02010 0.02043 0.02069 0.02093 0.02119 Eigenvalues --- 0.02123 0.02164 0.04582 0.04809 0.06584 Eigenvalues --- 0.06840 0.10484 0.10490 0.10630 0.12820 Eigenvalues --- 0.14722 0.15978 0.15986 0.15997 0.21524 Eigenvalues --- 0.21842 0.22001 0.33720 0.33722 0.33726 Eigenvalues --- 0.33810 0.37213 0.37230 0.37230 0.37682 Eigenvalues --- 0.41263 0.43337 0.45592 0.46213 0.50915 Eigenvalues --- 0.53067 RFO step: Lambda=-2.22536385D-03 EMin= 2.00981933D-02 Quartic linear search produced a step of -0.10167. Iteration 1 RMS(Cart)= 0.01810293 RMS(Int)= 0.00028810 Iteration 2 RMS(Cart)= 0.00026581 RMS(Int)= 0.00014351 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74726 0.00605 -0.00544 0.02138 0.01606 2.76332 R2 2.51149 0.02016 0.00933 0.02707 0.03646 2.54795 R3 2.05566 0.00136 0.00130 0.00160 0.00290 2.05856 R4 2.51159 0.02008 0.00930 0.02691 0.03627 2.54786 R5 2.05569 0.00135 0.00131 0.00157 0.00288 2.05856 R6 2.83464 -0.00021 -0.00818 0.01204 0.00380 2.83844 R7 2.05122 0.00254 0.00187 0.00391 0.00579 2.05701 R8 2.90857 0.00211 -0.00938 0.01826 0.00878 2.91736 R9 2.11015 -0.00222 -0.00385 0.00082 -0.00303 2.10713 R10 2.10859 -0.00326 -0.00372 -0.00184 -0.00555 2.10303 R11 2.83457 -0.00020 -0.00820 0.01210 0.00384 2.83841 R12 2.10861 -0.00326 -0.00372 -0.00186 -0.00557 2.10304 R13 2.11019 -0.00222 -0.00385 0.00081 -0.00303 2.10716 R14 2.05124 0.00254 0.00186 0.00393 0.00580 2.05704 A1 2.11421 -0.00234 -0.00031 -0.00477 -0.00461 2.10960 A2 2.05997 -0.00152 0.00244 -0.01604 -0.01356 2.04641 A3 2.10871 0.00388 -0.00247 0.02080 0.01837 2.12708 A4 2.11424 -0.00234 -0.00029 -0.00480 -0.00462 2.10962 A5 2.05993 -0.00152 0.00242 -0.01596 -0.01351 2.04642 A6 2.10872 0.00387 -0.00246 0.02076 0.01834 2.12706 A7 2.15107 -0.00054 -0.00492 0.00514 0.00047 2.15153 A8 2.09960 0.00407 -0.00214 0.02485 0.02279 2.12239 A9 2.03124 -0.00350 0.00550 -0.02776 -0.02217 2.00907 A10 2.01129 0.00291 0.00413 0.00025 0.00432 2.01561 A11 1.87911 -0.00068 -0.00066 0.00102 0.00027 1.87937 A12 1.91375 -0.00128 -0.00308 -0.00085 -0.00382 1.90993 A13 1.91106 -0.00095 -0.00143 0.00068 -0.00064 1.91042 A14 1.90911 -0.00092 -0.00158 -0.00095 -0.00264 1.90646 A15 1.83072 0.00075 0.00258 -0.00015 0.00244 1.83316 A16 2.01134 0.00289 0.00414 0.00019 0.00427 2.01561 A17 1.90915 -0.00092 -0.00159 -0.00093 -0.00263 1.90651 A18 1.91094 -0.00094 -0.00143 0.00072 -0.00060 1.91035 A19 1.91386 -0.00128 -0.00309 -0.00085 -0.00384 1.91002 A20 1.87906 -0.00068 -0.00066 0.00102 0.00027 1.87933 A21 1.83068 0.00074 0.00258 -0.00014 0.00245 1.83313 A22 2.15109 -0.00056 -0.00493 0.00510 0.00042 2.15151 A23 2.09951 0.00409 -0.00214 0.02493 0.02287 2.12238 A24 2.03129 -0.00350 0.00550 -0.02778 -0.02219 2.00910 D1 0.00998 0.00013 -0.02019 0.04343 0.02345 0.03343 D2 3.12548 0.00070 -0.00831 0.04352 0.03512 -3.12259 D3 3.12562 0.00070 -0.00821 0.04340 0.03509 -3.12247 D4 -0.04206 0.00127 0.00366 0.04349 0.04676 0.00470 D5 0.04402 -0.00020 0.01536 -0.03329 -0.01798 0.02604 D6 3.12912 0.00033 0.00111 0.01518 0.01634 -3.13772 D7 -3.07090 -0.00071 0.00331 -0.03270 -0.02968 -3.10057 D8 0.01420 -0.00017 -0.01094 0.01577 0.00465 0.01885 D9 0.04351 -0.00020 0.01530 -0.03303 -0.01778 0.02572 D10 3.12874 0.00033 0.00111 0.01524 0.01638 -3.13806 D11 -3.07127 -0.00071 0.00335 -0.03257 -0.02950 -3.10077 D12 0.01397 -0.00017 -0.01085 0.01570 0.00466 0.01863 D13 -0.13801 0.00007 -0.00677 0.01351 0.00655 -0.13146 D14 2.00005 0.00029 -0.00631 0.01533 0.00887 2.00892 D15 -2.30069 0.00016 -0.00516 0.01527 0.00994 -2.29074 D16 3.05790 -0.00067 0.00771 -0.03454 -0.02689 3.03100 D17 -1.08723 -0.00045 0.00817 -0.03271 -0.02458 -1.11180 D18 0.89522 -0.00058 0.00932 -0.03278 -0.02350 0.87172 D19 0.17418 0.00040 0.00319 -0.00299 0.00002 0.17421 D20 2.33952 0.00011 0.00080 -0.00474 -0.00405 2.33547 D21 -1.94658 -0.00002 0.00224 -0.00502 -0.00289 -1.94947 D22 -1.94670 -0.00002 0.00225 -0.00503 -0.00289 -1.94959 D23 0.21864 -0.00032 -0.00014 -0.00677 -0.00696 0.21168 D24 2.21572 -0.00045 0.00130 -0.00706 -0.00580 2.20992 D25 2.33930 0.00011 0.00081 -0.00470 -0.00400 2.33531 D26 -1.77855 -0.00018 -0.00158 -0.00644 -0.00807 -1.78662 D27 0.21854 -0.00031 -0.00014 -0.00673 -0.00691 0.21163 D28 -0.13851 0.00007 -0.00683 0.01377 0.00675 -0.13176 D29 3.05753 -0.00067 0.00771 -0.03449 -0.02685 3.03068 D30 -2.30137 0.00017 -0.00521 0.01555 0.01018 -2.29118 D31 0.89468 -0.00058 0.00933 -0.03270 -0.02342 0.87126 D32 1.99940 0.00029 -0.00635 0.01560 0.00909 2.00849 D33 -1.08774 -0.00045 0.00818 -0.03265 -0.02451 -1.11225 Item Value Threshold Converged? Maximum Force 0.020165 0.000450 NO RMS Force 0.003819 0.000300 NO Maximum Displacement 0.062715 0.001800 NO RMS Displacement 0.018105 0.001200 NO Predicted change in Energy=-1.285091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314793 0.451494 0.049166 2 6 0 2.773805 0.451377 -0.048615 3 6 0 3.465425 1.608412 -0.076296 4 6 0 2.815958 2.959250 0.021404 5 6 0 1.272837 2.959283 -0.024367 6 6 0 0.623260 1.608668 0.075408 7 1 0 0.817233 -0.516900 0.085448 8 1 0 3.271304 -0.517097 -0.083581 9 1 0 4.551215 1.622278 -0.152120 10 1 0 3.159421 3.432253 0.970941 11 1 0 0.882123 3.618638 0.782536 12 1 0 -0.462521 1.622730 0.151529 13 1 0 0.929488 3.430770 -0.974718 14 1 0 3.206681 3.617207 -0.786633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462284 0.000000 3 C 2.445284 1.348271 0.000000 4 C 2.922859 2.509204 1.502037 0.000000 5 C 2.509217 2.922855 2.575847 1.543799 0.000000 6 C 1.348317 2.445311 2.846210 2.575832 1.502020 7 H 1.089344 2.187169 3.399416 4.010314 3.507632 8 H 2.187173 1.089344 2.134368 3.507613 4.010311 9 H 3.447561 2.130941 1.088523 2.197435 3.542833 10 H 3.624533 3.173927 2.125262 1.115043 2.184842 11 H 3.279610 3.781642 3.384088 2.180329 1.112879 12 H 2.130990 3.447597 3.934573 3.542829 2.197448 13 H 3.173781 3.624356 3.249482 2.184802 1.115059 14 H 3.781473 3.279410 2.146342 1.112877 2.180291 6 7 8 9 10 6 C 0.000000 7 H 2.134423 0.000000 8 H 3.399454 2.459886 0.000000 9 H 3.934563 4.309889 2.493952 0.000000 10 H 3.249546 4.676082 4.089242 2.544478 0.000000 11 H 2.146397 4.194379 4.854138 4.280336 2.292667 12 H 1.088537 2.494023 4.309940 5.022922 4.130891 13 H 2.125229 4.089089 4.675884 4.130887 2.959425 14 H 3.383993 4.853950 4.194154 2.487995 1.767911 11 12 13 14 11 H 0.000000 12 H 2.487948 0.000000 13 H 1.767903 2.544627 0.000000 14 H 2.804616 4.280319 2.292541 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.288003 0.731075 -0.020719 2 6 0 1.288253 -0.730620 0.020790 3 6 0 0.131294 -1.422921 0.020993 4 6 0 -1.219564 -0.770322 -0.052569 5 6 0 -1.219842 0.769890 0.052608 6 6 0 0.130753 1.422977 -0.021120 7 1 0 2.256353 1.229771 -0.037125 8 1 0 2.256771 -1.228990 0.037249 9 1 0 0.117525 -2.510828 0.054927 10 1 0 -1.691855 -1.077007 -1.014965 11 1 0 -1.878687 1.191323 -0.739111 12 1 0 0.116594 2.510883 -0.055371 13 1 0 -1.692043 1.076325 1.015147 14 1 0 -1.878033 -1.191954 0.739354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0601220 4.9393830 2.5831820 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4470264375 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000213 0.000003 -0.000355 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.318359236719E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0016 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 -0.003240550 0.007097274 -0.000775756 2 6 0.003212793 0.007052772 0.000768556 3 6 -0.005264648 -0.005423130 -0.000025409 4 6 0.000718447 -0.000385887 0.000687421 5 6 -0.000715653 -0.000377841 -0.000693632 6 6 0.005281594 -0.005476718 0.000036688 7 1 0.000878723 0.000988478 0.000809930 8 1 -0.000880357 0.000982862 -0.000809527 9 1 -0.000424485 0.000325233 0.000031261 10 1 -0.001123665 -0.000836292 -0.001118968 11 1 0.000771739 -0.001721501 -0.000872005 12 1 0.000433546 0.000323663 -0.000038315 13 1 0.001121227 -0.000835517 0.001124374 14 1 -0.000768712 -0.001713396 0.000875382 ------------------------------------------------------------------- Cartesian Forces: Max 0.007097274 RMS 0.002487347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009029619 RMS 0.001753370 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.53D-04 DEPred=-1.29D-03 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1343D-01 Trust test= 7.41D-01 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.02041 0.02075 0.02087 0.02118 Eigenvalues --- 0.02137 0.02168 0.04574 0.04787 0.06582 Eigenvalues --- 0.06838 0.10503 0.10519 0.10646 0.12847 Eigenvalues --- 0.13635 0.15997 0.15997 0.15999 0.21651 Eigenvalues --- 0.21861 0.22000 0.33698 0.33722 0.33723 Eigenvalues --- 0.33830 0.37176 0.37230 0.37230 0.37416 Eigenvalues --- 0.41289 0.43643 0.45597 0.46173 0.51188 Eigenvalues --- 0.78227 RFO step: Lambda=-2.43814820D-04 EMin= 1.82295934D-02 Quartic linear search produced a step of -0.19266. Iteration 1 RMS(Cart)= 0.00699830 RMS(Int)= 0.00004114 Iteration 2 RMS(Cart)= 0.00003201 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76332 -0.00171 -0.00309 0.00200 -0.00109 2.76222 R2 2.54795 -0.00903 -0.00702 -0.00457 -0.01159 2.53636 R3 2.05856 -0.00125 -0.00056 -0.00207 -0.00262 2.05594 R4 2.54786 -0.00897 -0.00699 -0.00451 -0.01149 2.53637 R5 2.05856 -0.00125 -0.00055 -0.00207 -0.00262 2.05594 R6 2.83844 -0.00335 -0.00073 -0.00325 -0.00399 2.83445 R7 2.05701 -0.00042 -0.00111 0.00095 -0.00017 2.05685 R8 2.91736 -0.00281 -0.00169 0.00064 -0.00106 2.91630 R9 2.10713 -0.00165 0.00058 -0.00402 -0.00343 2.10369 R10 2.10303 -0.00192 0.00107 -0.00537 -0.00430 2.09873 R11 2.83841 -0.00334 -0.00074 -0.00322 -0.00396 2.83444 R12 2.10304 -0.00192 0.00107 -0.00539 -0.00432 2.09872 R13 2.10716 -0.00166 0.00058 -0.00402 -0.00344 2.10372 R14 2.05704 -0.00043 -0.00112 0.00093 -0.00019 2.05685 A1 2.10960 0.00074 0.00089 0.00058 0.00146 2.11105 A2 2.04641 -0.00066 0.00261 -0.00627 -0.00367 2.04274 A3 2.12708 -0.00008 -0.00354 0.00585 0.00230 2.12938 A4 2.10962 0.00073 0.00089 0.00056 0.00145 2.11106 A5 2.04642 -0.00066 0.00260 -0.00627 -0.00368 2.04274 A6 2.12706 -0.00007 -0.00353 0.00587 0.00232 2.12938 A7 2.15153 -0.00036 -0.00009 -0.00128 -0.00134 2.15019 A8 2.12239 0.00051 -0.00439 0.00878 0.00442 2.12681 A9 2.00907 -0.00016 0.00427 -0.00733 -0.00303 2.00604 A10 2.01561 -0.00041 -0.00083 0.00015 -0.00069 2.01492 A11 1.87937 0.00044 -0.00005 0.00332 0.00326 1.88263 A12 1.90993 -0.00015 0.00074 -0.00514 -0.00439 1.90554 A13 1.91042 -0.00022 0.00012 -0.00120 -0.00106 1.90936 A14 1.90646 0.00007 0.00051 -0.00145 -0.00096 1.90550 A15 1.83316 0.00035 -0.00047 0.00488 0.00441 1.83757 A16 2.01561 -0.00041 -0.00082 0.00015 -0.00068 2.01493 A17 1.90651 0.00007 0.00051 -0.00146 -0.00098 1.90554 A18 1.91035 -0.00022 0.00011 -0.00117 -0.00104 1.90931 A19 1.91002 -0.00016 0.00074 -0.00517 -0.00442 1.90560 A20 1.87933 0.00044 -0.00005 0.00332 0.00326 1.88259 A21 1.83313 0.00035 -0.00047 0.00489 0.00442 1.83755 A22 2.15151 -0.00035 -0.00008 -0.00127 -0.00133 2.15019 A23 2.12238 0.00051 -0.00441 0.00879 0.00442 2.12679 A24 2.00910 -0.00016 0.00428 -0.00734 -0.00303 2.00606 D1 0.03343 0.00027 -0.00452 0.01114 0.00661 0.04004 D2 -3.12259 0.00044 -0.00677 0.02391 0.01713 -3.10546 D3 -3.12247 0.00044 -0.00676 0.02391 0.01714 -3.10533 D4 0.00470 0.00061 -0.00901 0.03668 0.02766 0.03236 D5 0.02604 -0.00006 0.00346 -0.00625 -0.00276 0.02328 D6 -3.13772 -0.00010 -0.00315 0.00373 0.00051 -3.13721 D7 -3.10057 -0.00023 0.00572 -0.01952 -0.01377 -3.11434 D8 0.01885 -0.00028 -0.00090 -0.00954 -0.01050 0.00835 D9 0.02572 -0.00006 0.00343 -0.00615 -0.00269 0.02303 D10 -3.13806 -0.00010 -0.00316 0.00381 0.00059 -3.13747 D11 -3.10077 -0.00023 0.00568 -0.01941 -0.01369 -3.11446 D12 0.01863 -0.00028 -0.00090 -0.00945 -0.01040 0.00823 D13 -0.13146 -0.00021 -0.00126 -0.00294 -0.00418 -0.13565 D14 2.00892 -0.00044 -0.00171 -0.00184 -0.00353 2.00539 D15 -2.29074 0.00013 -0.00192 0.00304 0.00114 -2.28960 D16 3.03100 -0.00018 0.00518 -0.01249 -0.00735 3.02366 D17 -1.11180 -0.00040 0.00473 -0.01139 -0.00669 -1.11849 D18 0.87172 0.00016 0.00453 -0.00651 -0.00202 0.86970 D19 0.17421 0.00033 0.00000 0.00742 0.00739 0.18160 D20 2.33547 -0.00013 0.00078 -0.00054 0.00022 2.33569 D21 -1.94947 0.00021 0.00056 0.00385 0.00439 -1.94508 D22 -1.94959 0.00021 0.00056 0.00388 0.00442 -1.94517 D23 0.21168 -0.00024 0.00134 -0.00409 -0.00275 0.20893 D24 2.20992 0.00009 0.00112 0.00030 0.00142 2.21134 D25 2.33531 -0.00012 0.00077 -0.00049 0.00027 2.33558 D26 -1.78662 -0.00058 0.00155 -0.00845 -0.00690 -1.79352 D27 0.21163 -0.00024 0.00133 -0.00406 -0.00273 0.20889 D28 -0.13176 -0.00021 -0.00130 -0.00284 -0.00413 -0.13589 D29 3.03068 -0.00017 0.00517 -0.01240 -0.00728 3.02341 D30 -2.29118 0.00013 -0.00196 0.00318 0.00123 -2.28995 D31 0.87126 0.00017 0.00451 -0.00638 -0.00191 0.86935 D32 2.00849 -0.00043 -0.00175 -0.00170 -0.00343 2.00506 D33 -1.11225 -0.00040 0.00472 -0.01126 -0.00658 -1.11883 Item Value Threshold Converged? Maximum Force 0.009030 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.028515 0.001800 NO RMS Displacement 0.007006 0.001200 NO Predicted change in Energy=-1.843514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315154 0.457168 0.050337 2 6 0 2.773427 0.457037 -0.049776 3 6 0 3.463811 1.607782 -0.074810 4 6 0 2.815574 2.956719 0.024882 5 6 0 1.273236 2.956735 -0.027850 6 6 0 0.624888 1.608009 0.073892 7 1 0 0.822741 -0.511674 0.100537 8 1 0 3.265757 -0.511921 -0.098607 9 1 0 4.549313 1.624898 -0.152819 10 1 0 3.153043 3.428445 0.975071 11 1 0 0.880615 3.612110 0.778224 12 1 0 -0.460597 1.625323 0.152119 13 1 0 0.935848 3.426977 -0.978819 14 1 0 3.208210 3.610754 -0.782278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461706 0.000000 3 C 2.440554 1.342189 0.000000 4 C 2.915418 2.501151 1.499927 0.000000 5 C 2.501140 2.915398 2.573033 1.543239 0.000000 6 C 1.342183 2.440543 2.842815 2.573038 1.499923 7 H 1.087955 2.183156 3.390884 4.000857 3.499899 8 H 2.183156 1.087958 2.129068 3.499911 4.000840 9 H 3.444510 2.127977 1.088436 2.193439 3.538656 10 H 3.614063 3.166020 2.124533 1.113226 2.182209 11 H 3.266849 3.771314 3.379039 2.177413 1.110596 12 H 2.127966 3.444498 3.931003 3.538658 2.193451 13 H 3.165880 3.613912 3.243039 2.182184 1.113239 14 H 3.771209 3.266730 2.139566 1.110600 2.177390 6 7 8 9 10 6 C 0.000000 7 H 2.129064 0.000000 8 H 3.390877 2.451119 0.000000 9 H 3.931004 4.303076 2.493281 0.000000 10 H 3.243097 4.660435 4.085581 2.544501 0.000000 11 H 2.139603 4.179498 4.844106 4.274950 2.288321 12 H 1.088438 2.493266 4.303068 5.019182 4.121516 13 H 2.124510 4.085435 4.660275 4.121515 2.955274 14 H 3.378989 4.843990 4.179374 2.477579 1.767642 11 12 13 14 11 H 0.000000 12 H 2.477535 0.000000 13 H 1.767633 2.544610 0.000000 14 H 2.802297 4.274948 2.288237 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.283111 0.730376 -0.022028 2 6 0 1.282939 -0.730664 0.022089 3 6 0 0.132067 -1.421286 0.019812 4 6 0 -1.216695 -0.769451 -0.055905 5 6 0 -1.216504 0.769730 0.055935 6 6 0 0.132397 1.421252 -0.019912 7 1 0 2.252067 1.224171 -0.052621 8 1 0 2.251783 -1.224684 0.052691 9 1 0 0.114723 -2.508977 0.056124 10 1 0 -1.687794 -1.070146 -1.018671 11 1 0 -1.871239 1.193096 -0.734955 12 1 0 0.115312 2.508942 -0.056467 13 1 0 -1.687374 1.070489 1.018809 14 1 0 -1.871371 -1.192630 0.735140 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0700692 4.9685050 2.5941191 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6145494296 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 0.000001 0.000148 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316113423835E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0016 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 -0.000742822 0.000838028 0.000035339 2 6 0.000749365 0.000841361 -0.000033769 3 6 -0.000863841 -0.000449786 -0.000095970 4 6 0.000076420 0.000439224 0.000650163 5 6 -0.000077493 0.000444107 -0.000657599 6 6 0.000857605 -0.000445100 0.000099267 7 1 0.000265229 0.000002405 0.000398312 8 1 -0.000265559 0.000003342 -0.000398444 9 1 0.000014316 0.000086249 0.000042298 10 1 -0.000652961 -0.000408034 -0.000462451 11 1 0.000317701 -0.000517514 -0.000181065 12 1 -0.000013719 0.000088065 -0.000046641 13 1 0.000652021 -0.000408209 0.000466471 14 1 -0.000316262 -0.000514140 0.000184089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863841 RMS 0.000451926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001170469 RMS 0.000321948 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.25D-04 DEPred=-1.84D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 1.4270D+00 1.6462D-01 Trust test= 1.22D+00 RLast= 5.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01538 0.02041 0.02065 0.02087 0.02118 Eigenvalues --- 0.02139 0.02197 0.04586 0.04622 0.06588 Eigenvalues --- 0.06705 0.10279 0.10505 0.10640 0.12836 Eigenvalues --- 0.13680 0.15993 0.15998 0.16000 0.21621 Eigenvalues --- 0.21864 0.22000 0.33657 0.33722 0.33723 Eigenvalues --- 0.33847 0.36106 0.37230 0.37230 0.37282 Eigenvalues --- 0.41284 0.43655 0.45597 0.46430 0.50087 Eigenvalues --- 0.74853 RFO step: Lambda=-4.03076768D-05 EMin= 1.53770426D-02 Quartic linear search produced a step of 0.29710. Iteration 1 RMS(Cart)= 0.00744188 RMS(Int)= 0.00003325 Iteration 2 RMS(Cart)= 0.00004075 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76222 -0.00006 -0.00032 0.00131 0.00098 2.76320 R2 2.53636 -0.00101 -0.00344 0.00113 -0.00232 2.53404 R3 2.05594 -0.00010 -0.00078 0.00022 -0.00056 2.05537 R4 2.53637 -0.00102 -0.00341 0.00108 -0.00234 2.53403 R5 2.05594 -0.00011 -0.00078 0.00021 -0.00057 2.05537 R6 2.83445 -0.00054 -0.00118 0.00041 -0.00078 2.83367 R7 2.05685 0.00001 -0.00005 0.00041 0.00036 2.05720 R8 2.91630 -0.00117 -0.00031 -0.00102 -0.00133 2.91497 R9 2.10369 -0.00077 -0.00102 -0.00186 -0.00288 2.10081 R10 2.09873 -0.00055 -0.00128 -0.00103 -0.00231 2.09642 R11 2.83444 -0.00055 -0.00118 0.00041 -0.00077 2.83367 R12 2.09872 -0.00055 -0.00128 -0.00103 -0.00231 2.09641 R13 2.10372 -0.00077 -0.00102 -0.00187 -0.00289 2.10082 R14 2.05685 0.00001 -0.00006 0.00041 0.00035 2.05720 A1 2.11105 -0.00004 0.00043 -0.00065 -0.00025 2.11080 A2 2.04274 -0.00020 -0.00109 -0.00171 -0.00279 2.03995 A3 2.12938 0.00024 0.00068 0.00235 0.00304 2.13243 A4 2.11106 -0.00004 0.00043 -0.00066 -0.00026 2.11080 A5 2.04274 -0.00020 -0.00109 -0.00170 -0.00278 2.03996 A6 2.12938 0.00024 0.00069 0.00235 0.00304 2.13242 A7 2.15019 -0.00004 -0.00040 0.00015 -0.00027 2.14992 A8 2.12681 0.00011 0.00131 0.00095 0.00227 2.12908 A9 2.00604 -0.00007 -0.00090 -0.00107 -0.00196 2.00408 A10 2.01492 0.00006 -0.00021 -0.00022 -0.00045 2.01447 A11 1.88263 0.00023 0.00097 0.00333 0.00431 1.88694 A12 1.90554 -0.00012 -0.00130 -0.00205 -0.00336 1.90218 A13 1.90936 -0.00027 -0.00032 -0.00191 -0.00223 1.90713 A14 1.90550 -0.00011 -0.00029 -0.00170 -0.00199 1.90351 A15 1.83757 0.00023 0.00131 0.00292 0.00423 1.84180 A16 2.01493 0.00006 -0.00020 -0.00023 -0.00046 2.01447 A17 1.90554 -0.00011 -0.00029 -0.00171 -0.00200 1.90354 A18 1.90931 -0.00027 -0.00031 -0.00189 -0.00220 1.90711 A19 1.90560 -0.00012 -0.00131 -0.00207 -0.00339 1.90221 A20 1.88259 0.00023 0.00097 0.00334 0.00432 1.88691 A21 1.83755 0.00023 0.00131 0.00293 0.00425 1.84179 A22 2.15019 -0.00004 -0.00039 0.00014 -0.00028 2.14991 A23 2.12679 0.00011 0.00131 0.00097 0.00229 2.12909 A24 2.00606 -0.00007 -0.00090 -0.00109 -0.00198 2.00409 D1 0.04004 0.00028 0.00196 0.01569 0.01766 0.05770 D2 -3.10546 0.00026 0.00509 0.01358 0.01867 -3.08679 D3 -3.10533 0.00026 0.00509 0.01351 0.01861 -3.08672 D4 0.03236 0.00023 0.00822 0.01140 0.01962 0.05197 D5 0.02328 -0.00015 -0.00082 -0.00920 -0.01001 0.01327 D6 -3.13721 -0.00017 0.00015 -0.00737 -0.00721 3.13877 D7 -3.11434 -0.00012 -0.00409 -0.00690 -0.01100 -3.12534 D8 0.00835 -0.00014 -0.00312 -0.00508 -0.00819 0.00016 D9 0.02303 -0.00014 -0.00080 -0.00912 -0.00992 0.01311 D10 -3.13747 -0.00017 0.00018 -0.00728 -0.00710 3.13862 D11 -3.11446 -0.00012 -0.00407 -0.00689 -0.01097 -3.12542 D12 0.00823 -0.00014 -0.00309 -0.00505 -0.00814 0.00008 D13 -0.13565 -0.00013 -0.00124 -0.00311 -0.00435 -0.14000 D14 2.00539 -0.00026 -0.00105 -0.00318 -0.00423 2.00116 D15 -2.28960 0.00007 0.00034 0.00095 0.00129 -2.28832 D16 3.02366 -0.00011 -0.00218 -0.00485 -0.00703 3.01663 D17 -1.11849 -0.00024 -0.00199 -0.00492 -0.00691 -1.12540 D18 0.86970 0.00009 -0.00060 -0.00079 -0.00139 0.86831 D19 0.18160 0.00026 0.00220 0.00894 0.01114 0.19274 D20 2.33569 0.00005 0.00007 0.00466 0.00473 2.34042 D21 -1.94508 0.00012 0.00130 0.00619 0.00750 -1.93759 D22 -1.94517 0.00012 0.00131 0.00621 0.00752 -1.93764 D23 0.20893 -0.00008 -0.00082 0.00192 0.00111 0.21004 D24 2.21134 -0.00002 0.00042 0.00345 0.00388 2.21522 D25 2.33558 0.00005 0.00008 0.00470 0.00478 2.34036 D26 -1.79352 -0.00015 -0.00205 0.00042 -0.00163 -1.79515 D27 0.20889 -0.00008 -0.00081 0.00195 0.00114 0.21003 D28 -0.13589 -0.00013 -0.00123 -0.00304 -0.00426 -0.14015 D29 3.02341 -0.00011 -0.00216 -0.00476 -0.00692 3.01649 D30 -2.28995 0.00007 0.00037 0.00106 0.00142 -2.28853 D31 0.86935 0.00009 -0.00057 -0.00067 -0.00124 0.86811 D32 2.00506 -0.00025 -0.00102 -0.00309 -0.00410 2.00096 D33 -1.11883 -0.00023 -0.00195 -0.00481 -0.00676 -1.12559 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.033738 0.001800 NO RMS Displacement 0.007444 0.001200 NO Predicted change in Energy=-3.365260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315268 0.458506 0.055464 2 6 0 2.773325 0.458367 -0.054854 3 6 0 3.463354 1.607984 -0.074564 4 6 0 2.815064 2.956139 0.029104 5 6 0 1.273744 2.956159 -0.032079 6 6 0 0.625338 1.608217 0.073615 7 1 0 0.826765 -0.511236 0.118391 8 1 0 3.261752 -0.511503 -0.116400 9 1 0 4.548943 1.627692 -0.153388 10 1 0 3.144452 3.425746 0.981390 11 1 0 0.879186 3.610569 0.772146 12 1 0 -0.460240 1.628140 0.152545 13 1 0 0.944419 3.424317 -0.985109 14 1 0 3.209651 3.609265 -0.776159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462224 0.000000 3 C 2.439770 1.340951 0.000000 4 C 2.913460 2.499531 1.499516 0.000000 5 C 2.499531 2.913457 2.571726 1.542534 0.000000 6 C 1.340958 2.439776 2.841881 2.571726 1.499516 7 H 1.087656 2.181569 3.388204 3.997999 3.499323 8 H 2.181571 1.087656 2.129464 3.499320 3.997995 9 H 3.444890 2.128345 1.088626 2.191897 3.536449 10 H 3.606628 3.164945 2.126264 1.111700 2.178802 11 H 3.261794 3.769360 3.377157 2.174400 1.109372 12 H 2.128355 3.444898 3.930213 3.536443 2.191898 13 H 3.164863 3.606540 3.236231 2.178791 1.111708 14 H 3.769292 3.261720 2.135819 1.109379 2.174383 6 7 8 9 10 6 C 0.000000 7 H 2.129474 0.000000 8 H 3.388214 2.446280 0.000000 9 H 3.930215 4.301569 2.496875 0.000000 10 H 3.236264 4.649330 4.089112 2.548199 0.000000 11 H 2.135837 4.173658 4.843306 4.272649 2.282405 12 H 1.088626 2.496893 4.301583 5.018517 4.112441 13 H 2.126248 4.089026 4.649232 4.112446 2.950807 14 H 3.377126 4.843232 4.173574 2.471472 1.768307 11 12 13 14 11 H 0.000000 12 H 2.471436 0.000000 13 H 1.768302 2.548250 0.000000 14 H 2.797914 4.272639 2.282354 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281893 0.730659 -0.026606 2 6 0 1.281927 -0.730596 0.026642 3 6 0 0.132283 -1.420814 0.018541 4 6 0 -1.215785 -0.768906 -0.060679 5 6 0 -1.215822 0.768845 0.060697 6 6 0 0.132208 1.420824 -0.018604 7 1 0 2.251689 1.221204 -0.069695 8 1 0 2.251743 -1.221099 0.069749 9 1 0 0.112499 -2.508654 0.054862 10 1 0 -1.684713 -1.060802 -1.025448 11 1 0 -1.869645 1.194563 -0.727963 12 1 0 0.112361 2.508658 -0.055060 13 1 0 -1.684660 1.060692 1.025534 14 1 0 -1.869498 -1.194635 0.728077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0739773 4.9744824 2.5975323 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6635826521 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000358 0.000002 -0.000070 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315714946344E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0016 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 0.000092280 -0.000337325 -0.000207493 2 6 -0.000097467 -0.000343554 0.000209567 3 6 0.000256748 0.000409677 -0.000109782 4 6 -0.000063992 0.000143568 0.000420751 5 6 0.000063366 0.000141922 -0.000425470 6 6 -0.000251834 0.000402677 0.000109364 7 1 -0.000052786 -0.000051595 0.000196676 8 1 0.000052444 -0.000052923 -0.000196226 9 1 -0.000010945 -0.000117119 -0.000052812 10 1 -0.000075495 -0.000223486 0.000011615 11 1 -0.000095362 0.000184730 0.000115434 12 1 0.000011567 -0.000117801 0.000050955 13 1 0.000075259 -0.000223518 -0.000009282 14 1 0.000096218 0.000184747 -0.000113296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425470 RMS 0.000193510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412461 RMS 0.000104969 Search for a local minimum. Step number 6 out of a maximum of 81 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 3 4 5 6 DE= -3.98D-05 DEPred=-3.37D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 1.4270D+00 1.6012D-01 Trust test= 1.18D+00 RLast= 5.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01052 0.02041 0.02071 0.02087 0.02117 Eigenvalues --- 0.02190 0.02222 0.04597 0.04651 0.06598 Eigenvalues --- 0.06681 0.10489 0.10509 0.10669 0.12827 Eigenvalues --- 0.14437 0.15971 0.15998 0.16000 0.21832 Eigenvalues --- 0.21866 0.22000 0.33721 0.33723 0.33789 Eigenvalues --- 0.33840 0.36381 0.37230 0.37230 0.38010 Eigenvalues --- 0.41277 0.43637 0.45597 0.47017 0.50676 Eigenvalues --- 0.78732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.20191847D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25820 -0.25820 Iteration 1 RMS(Cart)= 0.00440134 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76320 0.00010 0.00025 0.00029 0.00054 2.76375 R2 2.53404 0.00040 -0.00060 0.00064 0.00004 2.53409 R3 2.05537 0.00008 -0.00015 0.00015 0.00001 2.05538 R4 2.53403 0.00041 -0.00060 0.00068 0.00007 2.53410 R5 2.05537 0.00008 -0.00015 0.00016 0.00001 2.05538 R6 2.83367 0.00015 -0.00020 0.00021 0.00001 2.83369 R7 2.05720 -0.00001 0.00009 -0.00006 0.00003 2.05723 R8 2.91497 0.00007 -0.00034 0.00029 -0.00005 2.91491 R9 2.10081 -0.00011 -0.00074 -0.00032 -0.00106 2.09974 R10 2.09642 0.00023 -0.00060 0.00061 0.00002 2.09644 R11 2.83367 0.00015 -0.00020 0.00022 0.00002 2.83369 R12 2.09641 0.00023 -0.00060 0.00062 0.00002 2.09643 R13 2.10082 -0.00011 -0.00075 -0.00032 -0.00107 2.09975 R14 2.05720 -0.00001 0.00009 -0.00007 0.00003 2.05723 A1 2.11080 -0.00005 -0.00006 -0.00020 -0.00028 2.11053 A2 2.03995 0.00006 -0.00072 0.00026 -0.00046 2.03949 A3 2.13243 -0.00001 0.00079 -0.00005 0.00074 2.13316 A4 2.11080 -0.00005 -0.00007 -0.00020 -0.00028 2.11052 A5 2.03996 0.00006 -0.00072 0.00025 -0.00046 2.03949 A6 2.13242 -0.00001 0.00079 -0.00004 0.00075 2.13317 A7 2.14992 0.00003 -0.00007 0.00005 -0.00003 2.14989 A8 2.12908 -0.00014 0.00059 -0.00061 -0.00002 2.12906 A9 2.00408 0.00011 -0.00051 0.00057 0.00007 2.00415 A10 2.01447 0.00001 -0.00012 -0.00028 -0.00041 2.01407 A11 1.88694 -0.00002 0.00111 -0.00016 0.00096 1.88790 A12 1.90218 -0.00003 -0.00087 -0.00048 -0.00135 1.90083 A13 1.90713 0.00002 -0.00057 0.00056 -0.00001 1.90712 A14 1.90351 -0.00002 -0.00051 -0.00018 -0.00069 1.90281 A15 1.84180 0.00004 0.00109 0.00063 0.00172 1.84352 A16 2.01447 0.00001 -0.00012 -0.00027 -0.00040 2.01407 A17 1.90354 -0.00002 -0.00052 -0.00019 -0.00071 1.90283 A18 1.90711 0.00002 -0.00057 0.00057 0.00000 1.90711 A19 1.90221 -0.00003 -0.00088 -0.00049 -0.00137 1.90084 A20 1.88691 -0.00002 0.00112 -0.00015 0.00097 1.88788 A21 1.84179 0.00004 0.00110 0.00063 0.00173 1.84352 A22 2.14991 0.00003 -0.00007 0.00006 -0.00003 2.14988 A23 2.12909 -0.00014 0.00059 -0.00062 -0.00002 2.12906 A24 2.00409 0.00011 -0.00051 0.00057 0.00006 2.00415 D1 0.05770 0.00006 0.00456 0.00243 0.00700 0.06470 D2 -3.08679 0.00010 0.00482 0.00527 0.01009 -3.07670 D3 -3.08672 0.00010 0.00480 0.00526 0.01007 -3.07665 D4 0.05197 0.00014 0.00506 0.00810 0.01316 0.06514 D5 0.01327 -0.00001 -0.00259 -0.00039 -0.00298 0.01029 D6 3.13877 -0.00002 -0.00186 0.00000 -0.00186 3.13691 D7 -3.12534 -0.00005 -0.00284 -0.00337 -0.00621 -3.13155 D8 0.00016 -0.00006 -0.00212 -0.00298 -0.00510 -0.00494 D9 0.01311 -0.00001 -0.00256 -0.00034 -0.00290 0.01021 D10 3.13862 -0.00001 -0.00183 0.00004 -0.00179 3.13683 D11 -3.12542 -0.00005 -0.00283 -0.00333 -0.00616 -3.13159 D12 0.00008 -0.00006 -0.00210 -0.00295 -0.00506 -0.00497 D13 -0.14000 -0.00008 -0.00112 -0.00340 -0.00452 -0.14451 D14 2.00116 -0.00006 -0.00109 -0.00298 -0.00407 1.99709 D15 -2.28832 -0.00004 0.00033 -0.00258 -0.00224 -2.29056 D16 3.01663 -0.00008 -0.00181 -0.00374 -0.00556 3.01107 D17 -1.12540 -0.00006 -0.00178 -0.00333 -0.00511 -1.13051 D18 0.86831 -0.00003 -0.00036 -0.00292 -0.00328 0.86503 D19 0.19274 0.00012 0.00288 0.00497 0.00785 0.20059 D20 2.34042 0.00007 0.00122 0.00397 0.00519 2.34561 D21 -1.93759 0.00012 0.00194 0.00493 0.00686 -1.93072 D22 -1.93764 0.00012 0.00194 0.00494 0.00689 -1.93076 D23 0.21004 0.00007 0.00029 0.00394 0.00423 0.21427 D24 2.21522 0.00011 0.00100 0.00490 0.00590 2.22112 D25 2.34036 0.00007 0.00123 0.00399 0.00523 2.34558 D26 -1.79515 0.00002 -0.00042 0.00299 0.00257 -1.79258 D27 0.21003 0.00007 0.00029 0.00394 0.00424 0.21427 D28 -0.14015 -0.00008 -0.00110 -0.00335 -0.00445 -0.14459 D29 3.01649 -0.00008 -0.00179 -0.00371 -0.00549 3.01100 D30 -2.28853 -0.00004 0.00037 -0.00251 -0.00214 -2.29067 D31 0.86811 -0.00003 -0.00032 -0.00287 -0.00319 0.86492 D32 2.00096 -0.00006 -0.00106 -0.00292 -0.00398 1.99698 D33 -1.12559 -0.00006 -0.00175 -0.00327 -0.00502 -1.13061 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.018909 0.001800 NO RMS Displacement 0.004402 0.001200 NO Predicted change in Energy=-6.793640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315292 0.458783 0.057664 2 6 0 2.773299 0.458636 -0.057025 3 6 0 3.463286 1.608355 -0.074785 4 6 0 2.814936 2.956255 0.031886 5 6 0 1.273875 2.956267 -0.034868 6 6 0 0.625411 1.608580 0.073803 7 1 0 0.827917 -0.510994 0.128397 8 1 0 3.260588 -0.511287 -0.126351 9 1 0 4.548776 1.628281 -0.155121 10 1 0 3.140638 3.422840 0.986266 11 1 0 0.877175 3.611874 0.767341 12 1 0 -0.460070 1.628719 0.154183 13 1 0 0.948222 3.421434 -0.989961 14 1 0 3.211676 3.610619 -0.771324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462512 0.000000 3 C 2.439864 1.340989 0.000000 4 C 2.913239 2.499548 1.499524 0.000000 5 C 2.499541 2.913233 2.571377 1.542506 0.000000 6 C 1.340980 2.439859 2.841762 2.571381 1.499525 7 H 1.087661 2.181531 3.387934 3.997421 3.499634 8 H 2.181531 1.087661 2.129936 3.499642 3.997416 9 H 3.445058 2.128382 1.088642 2.191960 3.535956 10 H 3.602752 3.163843 2.126567 1.111137 2.178350 11 H 3.261528 3.770647 3.378051 2.173855 1.109382 12 H 2.128373 3.445051 3.930084 3.535954 2.191960 13 H 3.163789 3.602700 3.232700 2.178344 1.111140 14 H 3.770618 3.261501 2.134838 1.109388 2.173848 6 7 8 9 10 6 C 0.000000 7 H 2.129926 0.000000 8 H 3.387928 2.445974 0.000000 9 H 3.930088 4.301358 2.497600 0.000000 10 H 3.232722 4.643239 4.090191 2.550698 0.000000 11 H 2.134846 4.172376 4.845596 4.273901 2.281869 12 H 1.088639 2.497589 4.301351 5.018387 4.108081 13 H 2.126556 4.090134 4.643184 4.108083 2.951637 14 H 3.378041 4.845565 4.172348 2.469252 1.769020 11 12 13 14 11 H 0.000000 12 H 2.469229 0.000000 13 H 1.769018 2.550721 0.000000 14 H 2.795959 4.273898 2.281845 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281850 0.730624 -0.028544 2 6 0 1.281765 -0.730773 0.028564 3 6 0 0.131963 -1.420772 0.018268 4 6 0 -1.215793 -0.768543 -0.063730 5 6 0 -1.215696 0.768687 0.063739 6 6 0 0.132136 1.420755 -0.018300 7 1 0 2.251729 1.220281 -0.079301 8 1 0 2.251587 -1.220544 0.079323 9 1 0 0.111867 -2.508584 0.055724 10 1 0 -1.681715 -1.056298 -1.030549 11 1 0 -1.870677 1.196797 -0.722678 12 1 0 0.112167 2.508563 -0.055829 13 1 0 -1.681526 1.056486 1.030594 14 1 0 -1.870783 -1.196562 0.722737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0741812 4.9746577 2.5981670 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6683471781 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000001 0.000043 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315610571389E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0016 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 0.000280787 -0.000288711 -0.000044512 2 6 -0.000275092 -0.000280085 0.000045913 3 6 0.000283070 0.000242508 -0.000118661 4 6 -0.000109569 -0.000028221 0.000158996 5 6 0.000108988 -0.000029187 -0.000161856 6 6 -0.000286629 0.000252307 0.000118586 7 1 -0.000101473 -0.000007313 0.000015175 8 1 0.000101653 -0.000006384 -0.000015244 9 1 -0.000022889 -0.000118292 -0.000071834 10 1 0.000052338 -0.000121688 0.000167256 11 1 -0.000139446 0.000312556 0.000041345 12 1 0.000021133 -0.000117813 0.000071049 13 1 -0.000052421 -0.000121552 -0.000166127 14 1 0.000139550 0.000311874 -0.000040087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312556 RMS 0.000161716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326756 RMS 0.000102819 Search for a local minimum. Step number 7 out of a maximum of 81 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 3 4 5 6 7 DE= -1.04D-05 DEPred=-6.79D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.4270D+00 9.9397D-02 Trust test= 1.54D+00 RLast= 3.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00425 0.02041 0.02056 0.02087 0.02117 Eigenvalues --- 0.02201 0.02636 0.04602 0.04894 0.06600 Eigenvalues --- 0.06973 0.10483 0.10566 0.10901 0.12822 Eigenvalues --- 0.14204 0.15998 0.16000 0.16084 0.21780 Eigenvalues --- 0.21862 0.22000 0.33722 0.33723 0.33758 Eigenvalues --- 0.33850 0.37018 0.37230 0.37230 0.38424 Eigenvalues --- 0.41274 0.43784 0.45598 0.46975 0.53230 Eigenvalues --- 0.76818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.22073447D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23879 -1.27788 0.03909 Iteration 1 RMS(Cart)= 0.00854926 RMS(Int)= 0.00003529 Iteration 2 RMS(Cart)= 0.00004399 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76375 -0.00004 0.00063 -0.00028 0.00036 2.76410 R2 2.53409 0.00033 0.00014 0.00015 0.00030 2.53439 R3 2.05538 0.00005 0.00003 -0.00001 0.00002 2.05541 R4 2.53410 0.00032 0.00018 0.00009 0.00027 2.53438 R5 2.05538 0.00005 0.00004 -0.00002 0.00002 2.05540 R6 2.83369 0.00021 0.00005 0.00008 0.00013 2.83382 R7 2.05723 -0.00002 0.00002 -0.00005 -0.00003 2.05720 R8 2.91491 0.00021 -0.00001 0.00002 0.00000 2.91491 R9 2.09974 0.00011 -0.00121 -0.00001 -0.00121 2.09853 R10 2.09644 0.00026 0.00011 0.00040 0.00051 2.09695 R11 2.83369 0.00021 0.00005 0.00008 0.00013 2.83382 R12 2.09643 0.00026 0.00011 0.00041 0.00052 2.09695 R13 2.09975 0.00011 -0.00121 -0.00001 -0.00122 2.09853 R14 2.05723 -0.00002 0.00002 -0.00004 -0.00003 2.05720 A1 2.11053 0.00000 -0.00033 -0.00006 -0.00042 2.11011 A2 2.03949 0.00009 -0.00046 0.00043 -0.00002 2.03947 A3 2.13316 -0.00009 0.00080 -0.00036 0.00044 2.13361 A4 2.11052 0.00000 -0.00033 -0.00006 -0.00042 2.11010 A5 2.03949 0.00009 -0.00047 0.00044 -0.00002 2.03947 A6 2.13317 -0.00009 0.00081 -0.00038 0.00044 2.13361 A7 2.14989 0.00002 -0.00003 -0.00023 -0.00029 2.14959 A8 2.12906 -0.00014 -0.00011 -0.00047 -0.00056 2.12850 A9 2.00415 0.00011 0.00016 0.00069 0.00086 2.00501 A10 2.01407 -0.00002 -0.00049 -0.00043 -0.00096 2.01311 A11 1.88790 -0.00003 0.00102 0.00011 0.00114 1.88904 A12 1.90083 0.00002 -0.00154 -0.00004 -0.00157 1.89926 A13 1.90712 0.00006 0.00007 0.00041 0.00050 1.90762 A14 1.90281 0.00001 -0.00078 -0.00012 -0.00089 1.90192 A15 1.84352 -0.00003 0.00196 0.00011 0.00207 1.84559 A16 2.01407 -0.00003 -0.00048 -0.00044 -0.00097 2.01310 A17 1.90283 0.00001 -0.00080 -0.00012 -0.00091 1.90191 A18 1.90711 0.00006 0.00009 0.00042 0.00052 1.90763 A19 1.90084 0.00002 -0.00156 -0.00005 -0.00160 1.89924 A20 1.88788 -0.00003 0.00103 0.00012 0.00116 1.88905 A21 1.84352 -0.00003 0.00197 0.00011 0.00208 1.84561 A22 2.14988 0.00002 -0.00002 -0.00024 -0.00029 2.14959 A23 2.12906 -0.00013 -0.00012 -0.00045 -0.00055 2.12851 A24 2.00415 0.00011 0.00016 0.00068 0.00085 2.00500 D1 0.06470 0.00003 0.00798 0.00505 0.01302 0.07772 D2 -3.07670 0.00002 0.01177 0.00343 0.01521 -3.06149 D3 -3.07665 0.00002 0.01174 0.00340 0.01514 -3.06151 D4 0.06514 0.00001 0.01554 0.00178 0.01732 0.08246 D5 0.01029 0.00000 -0.00330 -0.00144 -0.00473 0.00556 D6 3.13691 -0.00001 -0.00202 -0.00211 -0.00413 3.13277 D7 -3.13155 0.00001 -0.00727 0.00030 -0.00697 -3.13852 D8 -0.00494 0.00000 -0.00599 -0.00037 -0.00637 -0.01130 D9 0.01021 0.00000 -0.00321 -0.00140 -0.00460 0.00561 D10 3.13683 -0.00001 -0.00194 -0.00207 -0.00401 3.13282 D11 -3.13159 0.00001 -0.00721 0.00031 -0.00690 -3.13849 D12 -0.00497 0.00000 -0.00594 -0.00036 -0.00631 -0.01128 D13 -0.14451 -0.00006 -0.00543 -0.00519 -0.01061 -0.15513 D14 1.99709 -0.00003 -0.00488 -0.00486 -0.00975 1.98734 D15 -2.29056 -0.00007 -0.00283 -0.00470 -0.00753 -2.29809 D16 3.01107 -0.00005 -0.00661 -0.00455 -0.01116 2.99991 D17 -1.13051 -0.00002 -0.00606 -0.00423 -0.01029 -1.14080 D18 0.86503 -0.00006 -0.00401 -0.00406 -0.00807 0.85696 D19 0.20059 0.00009 0.00929 0.00807 0.01735 0.21794 D20 2.34561 0.00010 0.00625 0.00760 0.01384 2.35945 D21 -1.93072 0.00010 0.00821 0.00789 0.01610 -1.91462 D22 -1.93076 0.00010 0.00824 0.00791 0.01615 -1.91461 D23 0.21427 0.00011 0.00520 0.00744 0.01263 0.22690 D24 2.22112 0.00012 0.00716 0.00774 0.01490 2.23601 D25 2.34558 0.00010 0.00629 0.00761 0.01390 2.35948 D26 -1.79258 0.00011 0.00325 0.00714 0.01039 -1.78220 D27 0.21427 0.00011 0.00521 0.00744 0.01265 0.22692 D28 -0.14459 -0.00006 -0.00534 -0.00515 -0.01049 -0.15508 D29 3.01100 -0.00005 -0.00653 -0.00451 -0.01104 2.99996 D30 -2.29067 -0.00007 -0.00271 -0.00464 -0.00734 -2.29801 D31 0.86492 -0.00006 -0.00390 -0.00400 -0.00790 0.85703 D32 1.99698 -0.00003 -0.00477 -0.00481 -0.00958 1.98740 D33 -1.13061 -0.00002 -0.00596 -0.00417 -0.01013 -1.14074 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.030967 0.001800 NO RMS Displacement 0.008551 0.001200 NO Predicted change in Energy=-9.680138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315595 0.459309 0.062477 2 6 0 2.773007 0.459155 -0.061780 3 6 0 3.463090 1.609028 -0.076605 4 6 0 2.814678 2.956380 0.037316 5 6 0 1.274129 2.956393 -0.040311 6 6 0 0.625601 1.609261 0.075573 7 1 0 0.829420 -0.510172 0.144784 8 1 0 3.259102 -0.510485 -0.142652 9 1 0 4.548320 1.628636 -0.160241 10 1 0 3.133807 3.415576 0.996741 11 1 0 0.872791 3.616578 0.756196 12 1 0 -0.459631 1.629089 0.159133 13 1 0 0.955032 3.414227 -1.000395 14 1 0 3.216082 3.615387 -0.760133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462700 0.000000 3 C 2.439862 1.341134 0.000000 4 C 2.912601 2.499537 1.499591 0.000000 5 C 2.499542 2.912609 2.570654 1.542503 0.000000 6 C 1.341139 2.439870 2.841567 2.570651 1.499594 7 H 1.087674 2.181695 3.387659 3.996220 3.499871 8 H 2.181696 1.087672 2.130330 3.499864 3.996227 9 H 3.444915 2.128172 1.088625 2.192590 3.535202 10 H 3.594198 3.160865 2.126998 1.110496 2.178240 11 H 3.262770 3.774814 3.381340 2.173378 1.109658 12 H 2.128181 3.444923 3.929849 3.535200 2.192587 13 H 3.160893 3.594229 3.225289 2.178245 1.110493 14 H 3.774833 3.262792 2.133941 1.109658 2.173384 6 7 8 9 10 6 C 0.000000 7 H 2.130336 0.000000 8 H 3.387665 2.446624 0.000000 9 H 3.929849 4.300902 2.497645 0.000000 10 H 3.225279 4.631148 4.089972 2.555898 0.000000 11 H 2.133933 4.172022 4.851293 4.278000 2.282642 12 H 1.088624 2.497658 4.300909 5.018125 4.099503 13 H 2.127001 4.090003 4.631180 4.099502 2.955608 14 H 3.381351 4.851316 4.172044 2.466153 1.770113 11 12 13 14 11 H 0.000000 12 H 2.466160 0.000000 13 H 1.770119 2.555875 0.000000 14 H 2.791105 4.278001 2.282660 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281546 0.730693 -0.032553 2 6 0 1.281626 -0.730558 0.032541 3 6 0 0.131752 -1.420654 0.018542 4 6 0 -1.215524 -0.768134 -0.070000 5 6 0 -1.215613 0.768003 0.069994 6 6 0 0.131595 1.420671 -0.018522 7 1 0 2.251081 1.219787 -0.094377 8 1 0 2.251212 -1.219547 0.094361 9 1 0 0.112095 -2.508382 0.058115 10 1 0 -1.674011 -1.048113 -1.041908 11 1 0 -1.875217 1.201301 -0.710080 12 1 0 0.111816 2.508398 -0.058049 13 1 0 -1.674158 1.047939 1.041883 14 1 0 -1.875113 -1.201513 0.710042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0744348 4.9749220 2.5994481 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6743316103 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 0.000002 -0.000057 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315456717733E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0016 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 0.000333041 -0.000128403 -0.000030670 2 6 -0.000338107 -0.000132419 0.000030575 3 6 0.000246316 -0.000028880 -0.000123947 4 6 -0.000107324 -0.000193918 -0.000296648 5 6 0.000107864 -0.000196895 0.000297811 6 6 -0.000241505 -0.000033205 0.000123512 7 1 -0.000117978 0.000027887 -0.000172641 8 1 0.000118096 0.000026997 0.000172479 9 1 -0.000037480 -0.000049271 -0.000130028 10 1 0.000166019 -0.000020789 0.000336372 11 1 -0.000133128 0.000400302 -0.000158011 12 1 0.000037613 -0.000050058 0.000130869 13 1 -0.000165924 -0.000020709 -0.000336869 14 1 0.000132499 0.000399360 0.000157197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400302 RMS 0.000189415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330382 RMS 0.000113986 Search for a local minimum. Step number 8 out of a maximum of 81 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 3 4 5 6 7 8 DE= -1.54D-05 DEPred=-9.68D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 1.4270D+00 1.9368D-01 Trust test= 1.59D+00 RLast= 6.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.02030 0.02041 0.02087 0.02118 Eigenvalues --- 0.02257 0.02895 0.04610 0.05271 0.06603 Eigenvalues --- 0.07547 0.10472 0.10577 0.10785 0.12812 Eigenvalues --- 0.13492 0.15999 0.16000 0.16378 0.21622 Eigenvalues --- 0.21847 0.21999 0.33675 0.33722 0.33723 Eigenvalues --- 0.33857 0.36548 0.37230 0.37230 0.38999 Eigenvalues --- 0.41264 0.43941 0.45597 0.46608 0.51965 Eigenvalues --- 0.74991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.05262303D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39983 -1.48740 -0.01615 0.10372 Iteration 1 RMS(Cart)= 0.01716951 RMS(Int)= 0.00014160 Iteration 2 RMS(Cart)= 0.00017406 RMS(Int)= 0.00005046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76410 -0.00012 0.00035 -0.00022 0.00016 2.76426 R2 2.53439 0.00014 0.00066 -0.00021 0.00046 2.53485 R3 2.05541 0.00001 0.00009 0.00002 0.00011 2.05551 R4 2.53438 0.00015 0.00062 -0.00014 0.00050 2.53488 R5 2.05540 0.00002 0.00009 0.00003 0.00011 2.05551 R6 2.83382 0.00022 0.00026 0.00020 0.00044 2.83426 R7 2.05720 -0.00003 -0.00008 -0.00015 -0.00023 2.05697 R8 2.91491 0.00030 0.00014 -0.00020 -0.00010 2.91481 R9 2.09853 0.00033 -0.00130 -0.00001 -0.00131 2.09722 R10 2.09695 0.00017 0.00095 0.00033 0.00129 2.09824 R11 2.83382 0.00022 0.00026 0.00020 0.00044 2.83426 R12 2.09695 0.00017 0.00097 0.00034 0.00130 2.09825 R13 2.09853 0.00033 -0.00132 -0.00001 -0.00133 2.09720 R14 2.05720 -0.00003 -0.00008 -0.00016 -0.00024 2.05696 A1 2.11011 0.00005 -0.00054 -0.00010 -0.00072 2.10939 A2 2.03947 0.00009 0.00030 0.00050 0.00083 2.04031 A3 2.13361 -0.00013 0.00024 -0.00040 -0.00013 2.13348 A4 2.11010 0.00005 -0.00054 -0.00010 -0.00072 2.10938 A5 2.03947 0.00009 0.00030 0.00049 0.00082 2.04030 A6 2.13361 -0.00013 0.00023 -0.00039 -0.00012 2.13349 A7 2.14959 0.00000 -0.00038 -0.00042 -0.00093 2.14867 A8 2.12850 -0.00006 -0.00102 -0.00046 -0.00142 2.12708 A9 2.00501 0.00005 0.00140 0.00087 0.00234 2.00735 A10 2.01311 -0.00005 -0.00126 -0.00083 -0.00228 2.01082 A11 1.88904 -0.00006 0.00106 0.00008 0.00120 1.89024 A12 1.89926 0.00009 -0.00173 0.00064 -0.00103 1.89823 A13 1.90762 0.00009 0.00093 0.00030 0.00128 1.90889 A14 1.90192 0.00002 -0.00098 -0.00024 -0.00117 1.90076 A15 1.84559 -0.00010 0.00231 0.00013 0.00242 1.84801 A16 2.01310 -0.00005 -0.00127 -0.00081 -0.00228 2.01082 A17 1.90191 0.00002 -0.00101 -0.00026 -0.00121 1.90070 A18 1.90763 0.00009 0.00095 0.00031 0.00131 1.90894 A19 1.89924 0.00009 -0.00176 0.00063 -0.00108 1.89817 A20 1.88905 -0.00006 0.00110 0.00008 0.00124 1.89029 A21 1.84561 -0.00010 0.00232 0.00013 0.00243 1.84804 A22 2.14959 0.00000 -0.00038 -0.00041 -0.00091 2.14868 A23 2.12851 -0.00006 -0.00101 -0.00048 -0.00143 2.12708 A24 2.00500 0.00006 0.00139 0.00087 0.00233 2.00734 D1 0.07772 -0.00005 0.01578 0.00495 0.02073 0.09845 D2 -3.06149 -0.00008 0.01846 0.00529 0.02375 -3.03774 D3 -3.06151 -0.00008 0.01838 0.00526 0.02365 -3.03787 D4 0.08246 -0.00010 0.02106 0.00560 0.02667 0.10913 D5 0.00556 0.00005 -0.00533 0.00034 -0.00498 0.00058 D6 3.13277 0.00004 -0.00487 -0.00083 -0.00571 3.12707 D7 -3.13852 0.00008 -0.00807 0.00001 -0.00806 3.13661 D8 -0.01130 0.00007 -0.00762 -0.00117 -0.00878 -0.02008 D9 0.00561 0.00005 -0.00516 0.00040 -0.00475 0.00086 D10 3.13282 0.00004 -0.00472 -0.00078 -0.00549 3.12733 D11 -3.13849 0.00008 -0.00799 0.00005 -0.00794 3.13675 D12 -0.01128 0.00007 -0.00754 -0.00113 -0.00867 -0.01995 D13 -0.15513 -0.00004 -0.01401 -0.00994 -0.02394 -0.17907 D14 1.98734 -0.00001 -0.01285 -0.01007 -0.02293 1.96441 D15 -2.29809 -0.00011 -0.01047 -0.00954 -0.01999 -2.31808 D16 2.99991 -0.00003 -0.01441 -0.00883 -0.02323 2.97669 D17 -1.14080 0.00000 -0.01325 -0.00896 -0.02222 -1.16302 D18 0.85696 -0.00010 -0.01087 -0.00843 -0.01928 0.83768 D19 0.21794 0.00002 0.02245 0.01392 0.03635 0.25429 D20 2.35945 0.00013 0.01843 0.01397 0.03237 2.39183 D21 -1.91462 0.00007 0.02116 0.01415 0.03532 -1.87930 D22 -1.91461 0.00007 0.02122 0.01417 0.03540 -1.87921 D23 0.22690 0.00017 0.01720 0.01422 0.03143 0.25833 D24 2.23601 0.00011 0.01994 0.01440 0.03437 2.27038 D25 2.35948 0.00013 0.01850 0.01399 0.03247 2.39194 D26 -1.78220 0.00023 0.01448 0.01404 0.02849 -1.75370 D27 0.22692 0.00017 0.01722 0.01422 0.03144 0.25835 D28 -0.15508 -0.00004 -0.01385 -0.00989 -0.02373 -0.17881 D29 2.99996 -0.00003 -0.01425 -0.00878 -0.02302 2.97694 D30 -2.29801 -0.00011 -0.01024 -0.00947 -0.01969 -2.31770 D31 0.85703 -0.00010 -0.01064 -0.00836 -0.01898 0.83804 D32 1.98740 -0.00001 -0.01264 -0.00999 -0.02264 1.96476 D33 -1.14074 0.00000 -0.01304 -0.00888 -0.02193 -1.16268 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.052383 0.001800 NO RMS Displacement 0.017182 0.001200 NO Predicted change in Energy=-1.581493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316361 0.460377 0.071358 2 6 0 2.772245 0.460202 -0.070565 3 6 0 3.462576 1.610273 -0.081886 4 6 0 2.814046 2.956389 0.047926 5 6 0 1.274765 2.956385 -0.050943 6 6 0 0.626122 1.610504 0.080763 7 1 0 0.831629 -0.508109 0.172504 8 1 0 3.256882 -0.508485 -0.170221 9 1 0 4.547062 1.628797 -0.173439 10 1 0 3.120577 3.398796 1.018482 11 1 0 0.864066 3.628758 0.731432 12 1 0 -0.458382 1.629244 0.172041 13 1 0 0.968227 3.397526 -1.022057 14 1 0 3.224846 3.627705 -0.735293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462785 0.000000 3 C 2.439669 1.341398 0.000000 4 C 2.910960 2.499348 1.499824 0.000000 5 C 2.499349 2.910972 2.568947 1.542452 0.000000 6 C 1.341384 2.439660 2.841114 2.568949 1.499826 7 H 1.087731 2.182360 3.387349 3.993525 3.499859 8 H 2.182356 1.087731 2.130552 3.499864 3.993537 9 H 3.444207 2.127480 1.088501 2.194276 3.533471 10 H 3.575828 3.153204 2.127577 1.109804 2.178628 11 H 3.267860 3.784719 3.389399 2.172944 1.110348 12 H 2.127463 3.444193 3.929217 3.533483 2.194270 13 H 3.153347 3.575988 3.209357 2.178649 1.109790 14 H 3.784834 3.267995 2.133890 1.110339 2.172975 6 7 8 9 10 6 C 0.000000 7 H 2.130533 0.000000 8 H 3.387331 2.449349 0.000000 9 H 3.929214 4.300056 2.496508 0.000000 10 H 3.209301 4.606394 4.086372 2.566793 0.000000 11 H 2.133855 4.174580 4.863675 4.287551 2.286291 12 H 1.088499 2.496478 4.300025 5.017352 4.081265 13 H 2.127602 4.086516 4.606570 4.081252 2.965875 14 H 3.389457 4.863799 4.174734 2.461619 1.771721 11 12 13 14 11 H 0.000000 12 H 2.461675 0.000000 13 H 1.771734 2.566691 0.000000 14 H 2.779311 4.287571 2.286383 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281072 0.730281 -0.039587 2 6 0 1.281033 -0.730364 0.039523 3 6 0 0.130902 -1.420420 0.020243 4 6 0 -1.215067 -0.766759 -0.082542 5 6 0 -1.215025 0.766837 0.082509 6 6 0 0.131003 1.420407 -0.020133 7 1 0 2.249669 1.218815 -0.119038 8 1 0 2.249608 -1.218945 0.118951 9 1 0 0.112229 -2.507840 0.065006 10 1 0 -1.656760 -1.031173 -1.065728 11 1 0 -1.886775 1.210912 -0.681966 12 1 0 0.112412 2.507837 -0.064648 13 1 0 -1.656880 1.031328 1.065586 14 1 0 -1.887007 -1.210829 0.681757 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0751756 4.9756208 2.6023389 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6854887430 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000799 0.000004 0.000043 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315160333915E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0016 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 0.000287183 0.000055953 0.000013219 2 6 -0.000278476 0.000070295 -0.000016381 3 6 0.000131844 -0.000360114 -0.000100643 4 6 0.000024201 -0.000327944 -0.001020846 5 6 -0.000022968 -0.000327787 0.001028795 6 6 -0.000138913 -0.000344672 0.000100115 7 1 -0.000063334 0.000045888 -0.000421800 8 1 0.000064184 0.000048158 0.000421429 9 1 -0.000033372 0.000143494 -0.000218236 10 1 0.000254687 0.000063966 0.000517539 11 1 -0.000050595 0.000362605 -0.000553410 12 1 0.000031217 0.000144726 0.000221999 13 1 -0.000254274 0.000063940 -0.000521053 14 1 0.000048618 0.000361492 0.000549274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028795 RMS 0.000339860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551593 RMS 0.000160511 Search for a local minimum. Step number 9 out of a maximum of 81 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 3 4 5 6 7 8 9 DE= -2.96D-05 DEPred=-1.58D-05 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4270D+00 4.0634D-01 Trust test= 1.87D+00 RLast= 1.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.01999 0.02041 0.02087 0.02118 Eigenvalues --- 0.02280 0.02982 0.04624 0.05423 0.06608 Eigenvalues --- 0.07510 0.10316 0.10450 0.10651 0.12793 Eigenvalues --- 0.15047 0.15998 0.16000 0.17578 0.21804 Eigenvalues --- 0.21945 0.21999 0.33670 0.33722 0.33723 Eigenvalues --- 0.33865 0.35932 0.37230 0.37230 0.41236 Eigenvalues --- 0.42434 0.44518 0.45599 0.47388 0.51105 Eigenvalues --- 0.75093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.75620204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87626 0.53659 -1.68342 0.13121 0.13936 Iteration 1 RMS(Cart)= 0.03913976 RMS(Int)= 0.00076137 Iteration 2 RMS(Cart)= 0.00090960 RMS(Int)= 0.00030409 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76426 -0.00015 0.00036 -0.00031 0.00027 2.76453 R2 2.53485 -0.00004 0.00114 -0.00026 0.00100 2.53585 R3 2.05551 -0.00005 0.00021 0.00006 0.00026 2.05578 R4 2.53488 -0.00006 0.00113 -0.00023 0.00102 2.53590 R5 2.05551 -0.00005 0.00020 0.00006 0.00026 2.05578 R6 2.83426 0.00010 0.00067 0.00038 0.00095 2.83521 R7 2.05697 -0.00001 -0.00031 -0.00034 -0.00065 2.05632 R8 2.91481 0.00034 0.00011 -0.00039 -0.00051 2.91430 R9 2.09722 0.00055 -0.00217 -0.00003 -0.00220 2.09502 R10 2.09824 -0.00015 0.00217 0.00061 0.00278 2.10102 R11 2.83426 0.00010 0.00067 0.00038 0.00095 2.83521 R12 2.09825 -0.00015 0.00219 0.00062 0.00282 2.10107 R13 2.09720 0.00055 -0.00220 -0.00004 -0.00224 2.09495 R14 2.05696 -0.00001 -0.00030 -0.00035 -0.00065 2.05632 A1 2.10939 0.00009 -0.00112 -0.00033 -0.00188 2.10751 A2 2.04031 0.00000 0.00121 0.00097 0.00240 2.04270 A3 2.13348 -0.00010 -0.00011 -0.00065 -0.00055 2.13293 A4 2.10938 0.00009 -0.00112 -0.00032 -0.00188 2.10750 A5 2.04030 0.00001 0.00121 0.00097 0.00238 2.04268 A6 2.13349 -0.00010 -0.00011 -0.00064 -0.00054 2.13295 A7 2.14867 -0.00004 -0.00118 -0.00109 -0.00303 2.14563 A8 2.12708 0.00016 -0.00235 -0.00085 -0.00281 2.12427 A9 2.00735 -0.00012 0.00352 0.00191 0.00580 2.01315 A10 2.01082 -0.00004 -0.00318 -0.00206 -0.00645 2.00437 A11 1.89024 -0.00009 0.00180 0.00008 0.00226 1.89250 A12 1.89823 0.00016 -0.00229 0.00138 -0.00056 1.89767 A13 1.90889 0.00008 0.00214 0.00072 0.00316 1.91205 A14 1.90076 0.00004 -0.00181 -0.00029 -0.00176 1.89900 A15 1.84801 -0.00017 0.00399 0.00037 0.00421 1.85222 A16 2.01082 -0.00004 -0.00319 -0.00206 -0.00645 2.00437 A17 1.90070 0.00005 -0.00188 -0.00031 -0.00185 1.89886 A18 1.90894 0.00009 0.00219 0.00074 0.00323 1.91217 A19 1.89817 0.00016 -0.00236 0.00135 -0.00066 1.89751 A20 1.89029 -0.00009 0.00187 0.00010 0.00234 1.89263 A21 1.84804 -0.00017 0.00401 0.00037 0.00424 1.85228 A22 2.14868 -0.00005 -0.00117 -0.00108 -0.00300 2.14568 A23 2.12708 0.00016 -0.00235 -0.00086 -0.00283 2.12425 A24 2.00734 -0.00011 0.00351 0.00191 0.00579 2.01313 D1 0.09845 -0.00015 0.03221 0.01127 0.04344 0.14189 D2 -3.03774 -0.00020 0.03696 0.01166 0.04861 -2.98913 D3 -3.03787 -0.00020 0.03679 0.01160 0.04839 -2.98948 D4 0.10913 -0.00025 0.04155 0.01198 0.05356 0.16269 D5 0.00058 0.00011 -0.00885 0.00052 -0.00831 -0.00773 D6 3.12707 0.00011 -0.00933 -0.00205 -0.01133 3.11574 D7 3.13661 0.00016 -0.01369 0.00018 -0.01351 3.12310 D8 -0.02008 0.00016 -0.01417 -0.00239 -0.01653 -0.03661 D9 0.00086 0.00011 -0.00850 0.00064 -0.00784 -0.00698 D10 3.12733 0.00010 -0.00900 -0.00193 -0.01088 3.11646 D11 3.13675 0.00016 -0.01352 0.00024 -0.01328 3.12348 D12 -0.01995 0.00016 -0.01401 -0.00233 -0.01632 -0.03627 D13 -0.17907 0.00000 -0.03415 -0.02189 -0.05594 -0.23502 D14 1.96441 0.00001 -0.03218 -0.02232 -0.05458 1.90983 D15 -2.31808 -0.00016 -0.02772 -0.02112 -0.04872 -2.36680 D16 2.97669 0.00000 -0.03364 -0.01946 -0.05302 2.92367 D17 -1.16302 0.00001 -0.03167 -0.01989 -0.05166 -1.21468 D18 0.83768 -0.00016 -0.02722 -0.01869 -0.04580 0.79188 D19 0.25429 -0.00005 0.05269 0.03078 0.08337 0.33766 D20 2.39183 0.00017 0.04586 0.03085 0.07659 2.46842 D21 -1.87930 0.00003 0.05080 0.03153 0.08239 -1.79691 D22 -1.87921 0.00003 0.05092 0.03158 0.08256 -1.79665 D23 0.25833 0.00025 0.04409 0.03166 0.07578 0.33410 D24 2.27038 0.00011 0.04903 0.03233 0.08158 2.35196 D25 2.39194 0.00017 0.04600 0.03090 0.07678 2.46872 D26 -1.75370 0.00038 0.03917 0.03098 0.07000 -1.68371 D27 0.25835 0.00025 0.04411 0.03166 0.07580 0.33415 D28 -0.17881 0.00000 -0.03381 -0.02177 -0.05549 -0.23430 D29 2.97694 0.00000 -0.03332 -0.01934 -0.05259 2.92435 D30 -2.31770 -0.00016 -0.02725 -0.02097 -0.04808 -2.36579 D31 0.83804 -0.00016 -0.02675 -0.01854 -0.04518 0.79286 D32 1.96476 0.00001 -0.03173 -0.02216 -0.05397 1.91079 D33 -1.16268 0.00001 -0.03123 -0.01974 -0.05107 -1.21375 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.112162 0.001800 NO RMS Displacement 0.039224 0.001200 NO Predicted change in Energy=-3.815020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318486 0.463289 0.091105 2 6 0 2.770148 0.463068 -0.090109 3 6 0 3.461163 1.613404 -0.095136 4 6 0 2.812005 2.955682 0.071789 5 6 0 1.276810 2.955653 -0.074851 6 6 0 0.627538 1.613645 0.093825 7 1 0 0.837472 -0.502337 0.231286 8 1 0 3.251050 -0.502846 -0.228691 9 1 0 4.543574 1.629966 -0.205569 10 1 0 3.089671 3.358030 1.066825 11 1 0 0.845561 3.657118 0.672248 12 1 0 -0.454939 1.630416 0.203569 13 1 0 0.999057 3.356947 -1.070248 14 1 0 3.243426 3.656326 -0.675939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462929 0.000000 3 C 2.438957 1.341939 0.000000 4 C 2.905684 2.498217 1.500327 0.000000 5 C 2.498231 2.905730 2.563872 1.542183 0.000000 6 C 1.341915 2.438941 2.839918 2.563873 1.500330 7 H 1.087869 2.184156 3.386246 3.985238 3.499205 8 H 2.184145 1.087870 2.130844 3.499209 3.985286 9 H 3.442433 2.126035 1.088157 2.198359 3.527929 10 H 3.531098 3.133911 2.128822 1.108638 2.179862 11 H 3.280538 3.806202 3.406907 2.172433 1.111839 12 H 2.125999 3.442403 3.927514 3.527977 2.198346 13 H 3.134332 3.531568 3.170607 2.179918 1.108602 14 H 3.806473 3.280867 2.135011 1.111810 2.172516 6 7 8 9 10 6 C 0.000000 7 H 2.130810 0.000000 8 H 3.386202 2.457018 0.000000 9 H 3.927498 4.297994 2.494000 0.000000 10 H 3.170442 4.546753 4.075631 2.592109 0.000000 11 H 2.134921 4.182772 4.889107 4.307576 2.298080 12 H 1.088156 2.493939 4.297908 5.015230 4.036598 13 H 2.128895 4.076050 4.547273 4.036550 2.989607 14 H 3.407044 4.889392 4.183157 2.453115 1.774781 11 12 13 14 11 H 0.000000 12 H 2.453259 0.000000 13 H 1.774811 2.591838 0.000000 14 H 2.750884 4.307638 2.298325 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279346 0.729428 -0.054883 2 6 0 1.279392 -0.729390 0.054709 3 6 0 0.129038 -1.419746 0.024828 4 6 0 -1.213093 -0.763084 -0.111032 5 6 0 -1.213149 0.763040 0.110942 6 6 0 0.129006 1.419742 -0.024529 7 1 0 2.245094 1.216697 -0.170468 8 1 0 2.245185 -1.216584 0.170237 9 1 0 0.112366 -2.506279 0.081874 10 1 0 -1.614654 -0.991447 -1.118840 11 1 0 -1.914009 1.230557 -0.614598 12 1 0 0.112345 2.506309 -0.080909 13 1 0 -1.615230 0.991521 1.118476 14 1 0 -1.914342 -1.230718 0.614014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0773682 4.9791134 2.6109502 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7212466226 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001871 0.000009 -0.000025 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314710896490E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0016 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 0.000085657 0.000373010 0.000039248 2 6 -0.000070643 0.000398231 -0.000048503 3 6 -0.000052808 -0.000995167 -0.000002988 4 6 0.000466013 -0.000350345 -0.002506328 5 6 -0.000463347 -0.000345494 0.002528305 6 6 0.000039320 -0.000970486 0.000002360 7 1 0.000097810 0.000057796 -0.000875408 8 1 -0.000096294 0.000062567 0.000874772 9 1 -0.000019552 0.000579898 -0.000398589 10 1 0.000343492 0.000173655 0.000830996 11 1 0.000200713 0.000130632 -0.001357753 12 1 0.000016930 0.000583095 0.000407996 13 1 -0.000342327 0.000172882 -0.000840378 14 1 -0.000204965 0.000129726 0.001346269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528305 RMS 0.000749961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907774 RMS 0.000338510 Search for a local minimum. Step number 10 out of a maximum of 81 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 5 6 7 8 9 10 DE= -4.49D-05 DEPred=-3.82D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.4270D+00 9.4001D-01 Trust test= 1.18D+00 RLast= 3.13D-01 DXMaxT set to 9.40D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.01981 0.02041 0.02089 0.02120 Eigenvalues --- 0.02291 0.02876 0.04659 0.05395 0.06618 Eigenvalues --- 0.07204 0.10265 0.10392 0.10617 0.12743 Eigenvalues --- 0.15487 0.15998 0.15999 0.17965 0.21675 Eigenvalues --- 0.21999 0.22190 0.33702 0.33723 0.33723 Eigenvalues --- 0.33875 0.35934 0.37230 0.37230 0.41172 Eigenvalues --- 0.43314 0.45026 0.45598 0.48997 0.50430 Eigenvalues --- 0.77178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.56841737D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20426 0.00000 0.00000 -0.54793 0.34368 Iteration 1 RMS(Cart)= 0.03078858 RMS(Int)= 0.00050510 Iteration 2 RMS(Cart)= 0.00057295 RMS(Int)= 0.00022669 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76453 -0.00012 -0.00003 0.00010 0.00026 2.76479 R2 2.53585 -0.00031 0.00035 0.00067 0.00111 2.53697 R3 2.05578 -0.00021 0.00008 0.00005 0.00013 2.05591 R4 2.53590 -0.00034 0.00034 0.00067 0.00110 2.53700 R5 2.05578 -0.00021 0.00008 0.00005 0.00013 2.05591 R6 2.83521 -0.00011 0.00031 0.00056 0.00079 2.83599 R7 2.05632 0.00003 -0.00020 -0.00040 -0.00060 2.05572 R8 2.91430 0.00040 -0.00011 -0.00002 -0.00032 2.91399 R9 2.09502 0.00089 -0.00060 0.00005 -0.00055 2.09447 R10 2.10102 -0.00090 0.00093 0.00063 0.00156 2.10258 R11 2.83521 -0.00011 0.00030 0.00056 0.00079 2.83600 R12 2.10107 -0.00091 0.00094 0.00065 0.00159 2.10266 R13 2.09495 0.00090 -0.00061 0.00004 -0.00057 2.09438 R14 2.05632 0.00003 -0.00020 -0.00039 -0.00059 2.05573 A1 2.10751 0.00018 -0.00052 -0.00065 -0.00145 2.10606 A2 2.04270 -0.00022 0.00081 0.00094 0.00189 2.04459 A3 2.13293 0.00004 -0.00030 -0.00031 -0.00047 2.13246 A4 2.10750 0.00018 -0.00052 -0.00064 -0.00145 2.10605 A5 2.04268 -0.00022 0.00081 0.00093 0.00189 2.04457 A6 2.13295 0.00004 -0.00030 -0.00031 -0.00047 2.13248 A7 2.14563 -0.00015 -0.00086 -0.00197 -0.00338 2.14226 A8 2.12427 0.00065 -0.00097 -0.00023 -0.00093 2.12334 A9 2.01315 -0.00049 0.00182 0.00217 0.00426 2.01741 A10 2.00437 0.00002 -0.00184 -0.00341 -0.00616 1.99821 A11 1.89250 -0.00014 0.00061 -0.00047 0.00042 1.89292 A12 1.89767 0.00027 -0.00018 0.00222 0.00231 1.89997 A13 1.91205 0.00003 0.00101 0.00126 0.00249 1.91454 A14 1.89900 0.00008 -0.00054 0.00023 -0.00002 1.89897 A15 1.85222 -0.00028 0.00119 0.00047 0.00153 1.85376 A16 2.00437 0.00001 -0.00184 -0.00341 -0.00616 1.99821 A17 1.89886 0.00008 -0.00057 0.00021 -0.00008 1.89878 A18 1.91217 0.00003 0.00103 0.00129 0.00254 1.91470 A19 1.89751 0.00028 -0.00021 0.00219 0.00225 1.89976 A20 1.89263 -0.00014 0.00064 -0.00045 0.00047 1.89311 A21 1.85228 -0.00028 0.00119 0.00047 0.00154 1.85382 A22 2.14568 -0.00016 -0.00085 -0.00196 -0.00335 2.14233 A23 2.12425 0.00065 -0.00098 -0.00024 -0.00094 2.12331 A24 2.01313 -0.00049 0.00181 0.00216 0.00425 2.01737 D1 0.14189 -0.00035 0.01336 0.01343 0.02675 0.16864 D2 -2.98913 -0.00042 0.01442 0.01521 0.02963 -2.95950 D3 -2.98948 -0.00042 0.01435 0.01515 0.02949 -2.95999 D4 0.16269 -0.00049 0.01540 0.01694 0.03236 0.19505 D5 -0.00773 0.00022 -0.00266 0.00157 -0.00107 -0.00880 D6 3.11574 0.00025 -0.00368 -0.00052 -0.00416 3.11158 D7 3.12310 0.00029 -0.00369 -0.00023 -0.00393 3.11917 D8 -0.03661 0.00032 -0.00472 -0.00233 -0.00702 -0.04363 D9 -0.00698 0.00022 -0.00252 0.00171 -0.00079 -0.00777 D10 3.11646 0.00024 -0.00355 -0.00039 -0.00388 3.11257 D11 3.12348 0.00029 -0.00363 -0.00016 -0.00379 3.11969 D12 -0.03627 0.00032 -0.00466 -0.00226 -0.00689 -0.04316 D13 -0.23502 0.00009 -0.01693 -0.02864 -0.04549 -0.28050 D14 1.90983 0.00003 -0.01642 -0.02973 -0.04620 1.86362 D15 -2.36680 -0.00023 -0.01480 -0.02827 -0.04295 -2.40975 D16 2.92367 0.00005 -0.01594 -0.02664 -0.04252 2.88115 D17 -1.21468 0.00000 -0.01544 -0.02773 -0.04324 -1.25791 D18 0.79188 -0.00027 -0.01381 -0.02627 -0.03999 0.75190 D19 0.33766 -0.00020 0.02530 0.03991 0.06514 0.40280 D20 2.46842 0.00023 0.02330 0.04056 0.06376 2.53218 D21 -1.79691 -0.00005 0.02497 0.04193 0.06696 -1.72995 D22 -1.79665 -0.00005 0.02502 0.04199 0.06706 -1.72959 D23 0.33410 0.00038 0.02302 0.04263 0.06568 0.39979 D24 2.35196 0.00010 0.02470 0.04401 0.06888 2.42084 D25 2.46872 0.00022 0.02336 0.04061 0.06387 2.53260 D26 -1.68371 0.00065 0.02136 0.04126 0.06249 -1.62121 D27 0.33415 0.00038 0.02303 0.04263 0.06569 0.39984 D28 -0.23430 0.00008 -0.01679 -0.02851 -0.04522 -0.27952 D29 2.92435 0.00005 -0.01581 -0.02651 -0.04226 2.88209 D30 -2.36579 -0.00024 -0.01461 -0.02808 -0.04257 -2.40836 D31 0.79286 -0.00027 -0.01362 -0.02609 -0.03961 0.75325 D32 1.91079 0.00003 -0.01624 -0.02955 -0.04584 1.86495 D33 -1.21375 -0.00001 -0.01525 -0.02755 -0.04288 -1.25662 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.094510 0.001800 NO RMS Displacement 0.030858 0.001200 NO Predicted change in Energy=-3.029995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320313 0.465797 0.105141 2 6 0 2.768350 0.465546 -0.104025 3 6 0 3.460004 1.616186 -0.106937 4 6 0 2.809986 2.954468 0.089807 5 6 0 1.278833 2.954425 -0.092895 6 6 0 0.628697 1.616443 0.105512 7 1 0 0.842449 -0.497531 0.270235 8 1 0 3.246097 -0.498125 -0.267453 9 1 0 4.540235 1.632705 -0.234325 10 1 0 3.065198 3.322878 1.103502 11 1 0 0.832492 3.680562 0.622340 12 1 0 -0.451644 1.633169 0.231961 13 1 0 1.023477 3.321918 -1.106833 14 1 0 3.256537 3.679920 -0.625926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463066 0.000000 3 C 2.438575 1.342523 0.000000 4 C 2.900490 2.496806 1.500743 0.000000 5 C 2.496840 2.900570 2.559021 1.542015 0.000000 6 C 1.342505 2.438563 2.839267 2.559019 1.500746 7 H 1.087939 2.185562 3.385506 3.977443 3.498327 8 H 2.185547 1.087940 2.131158 3.498318 3.977525 9 H 3.441629 2.125751 1.087842 2.201336 3.521887 10 H 3.493459 3.116182 2.129279 1.108348 2.181335 11 H 3.292442 3.822497 3.420133 2.172852 1.112680 12 H 2.125717 3.441597 3.926338 3.521970 2.201318 13 H 3.116796 3.494147 3.137829 2.181417 1.108299 14 H 3.822827 3.292858 2.137696 1.112637 2.172965 6 7 8 9 10 6 C 0.000000 7 H 2.131129 0.000000 8 H 3.385452 2.463054 0.000000 9 H 3.926307 4.297221 2.493257 0.000000 10 H 3.137585 4.497830 4.063534 2.611934 0.000000 11 H 2.137575 4.192915 4.907000 4.321453 2.311803 12 H 1.087844 2.493195 4.297106 5.013609 3.997859 13 H 2.129384 4.064145 4.498591 3.997786 3.009020 14 H 3.420304 4.907344 4.193409 2.447922 1.776235 11 12 13 14 11 H 0.000000 12 H 2.448105 0.000000 13 H 1.776272 2.611556 0.000000 14 H 2.726566 4.321547 2.312140 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.277676 0.728813 -0.065226 2 6 0 1.277922 -0.728447 0.064988 3 6 0 0.127358 -1.419318 0.029389 4 6 0 -1.210837 -0.759667 -0.132858 5 6 0 -1.211117 0.759303 0.132733 6 6 0 0.126952 1.419349 -0.028976 7 1 0 2.241084 1.215005 -0.203333 8 1 0 2.241514 -1.214298 0.203017 9 1 0 0.110859 -2.504875 0.097907 10 1 0 -1.578392 -0.959473 -1.159219 11 1 0 -1.936722 1.243781 -0.557800 12 1 0 0.110207 2.504961 -0.096577 13 1 0 -1.579463 0.959188 1.158741 14 1 0 -1.936821 -1.244481 0.556971 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0786209 4.9830189 2.6189648 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7526268641 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001504 0.000005 -0.000066 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314148308573E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0016 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 -0.000227432 0.000771952 0.000115368 2 6 0.000238252 0.000792793 -0.000128770 3 6 -0.000318644 -0.001511699 0.000049100 4 6 0.000770883 -0.000149988 -0.003260353 5 6 -0.000768348 -0.000141669 0.003290659 6 6 0.000307752 -0.001493595 -0.000048979 7 1 0.000223269 0.000061835 -0.001084478 8 1 -0.000221722 0.000066573 0.001083540 9 1 -0.000026632 0.000812661 -0.000449741 10 1 0.000266989 0.000188167 0.000909057 11 1 0.000442005 -0.000199830 -0.001777249 12 1 0.000025679 0.000816376 0.000462405 13 1 -0.000264982 0.000186202 -0.000921640 14 1 -0.000447070 -0.000199778 0.001761081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290659 RMS 0.000995103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450138 RMS 0.000451839 Search for a local minimum. Step number 11 out of a maximum of 81 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 9 10 11 DE= -5.63D-05 DEPred=-3.03D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.5809D+00 7.6476D-01 Trust test= 1.86D+00 RLast= 2.55D-01 DXMaxT set to 9.40D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.01900 0.02042 0.02090 0.02122 Eigenvalues --- 0.02296 0.02523 0.04687 0.05110 0.06625 Eigenvalues --- 0.06855 0.10278 0.10342 0.10658 0.12698 Eigenvalues --- 0.15791 0.15997 0.15999 0.17786 0.21545 Eigenvalues --- 0.21999 0.22387 0.33720 0.33723 0.33733 Eigenvalues --- 0.33883 0.36050 0.37230 0.37230 0.41114 Eigenvalues --- 0.43564 0.45012 0.45598 0.49160 0.51406 Eigenvalues --- 0.82660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.81198582D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.19847 0.00000 -5.95706 0.00000 3.75858 Iteration 1 RMS(Cart)= 0.09318010 RMS(Int)= 0.00776246 Iteration 2 RMS(Cart)= 0.00776626 RMS(Int)= 0.00062495 Iteration 3 RMS(Cart)= 0.00004879 RMS(Int)= 0.00062306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76479 -0.00010 -0.00078 0.00253 0.00251 2.76731 R2 2.53697 -0.00073 0.00179 0.00021 0.00242 2.53939 R3 2.05591 -0.00032 0.00036 -0.00090 -0.00054 2.05537 R4 2.53700 -0.00076 0.00176 0.00021 0.00240 2.53940 R5 2.05591 -0.00032 0.00037 -0.00091 -0.00054 2.05537 R6 2.83599 -0.00028 0.00169 0.00075 0.00212 2.83812 R7 2.05572 0.00004 -0.00174 -0.00034 -0.00208 2.05364 R8 2.91399 0.00023 -0.00144 -0.00016 -0.00246 2.91153 R9 2.09447 0.00096 0.00343 -0.00173 0.00170 2.09617 R10 2.10258 -0.00144 0.00279 -0.00331 -0.00052 2.10206 R11 2.83600 -0.00028 0.00168 0.00076 0.00212 2.83812 R12 2.10266 -0.00145 0.00283 -0.00331 -0.00048 2.10218 R13 2.09438 0.00097 0.00340 -0.00174 0.00166 2.09605 R14 2.05573 0.00004 -0.00172 -0.00034 -0.00206 2.05366 A1 2.10606 0.00023 -0.00304 -0.00148 -0.00442 2.10164 A2 2.04459 -0.00039 0.00638 -0.00300 0.00338 2.04798 A3 2.13246 0.00016 -0.00343 0.00444 0.00101 2.13348 A4 2.10605 0.00024 -0.00304 -0.00148 -0.00440 2.10165 A5 2.04457 -0.00039 0.00637 -0.00300 0.00337 2.04794 A6 2.13248 0.00015 -0.00343 0.00444 0.00101 2.13350 A7 2.14226 -0.00022 -0.00950 -0.00510 -0.01562 2.12664 A8 2.12334 0.00091 -0.00079 0.00520 0.00489 2.12823 A9 2.01741 -0.00069 0.01010 -0.00007 0.01050 2.02791 A10 1.99821 0.00005 -0.01554 -0.00720 -0.02533 1.97288 A11 1.89292 -0.00012 -0.00291 0.00149 -0.00060 1.89231 A12 1.89997 0.00031 0.01361 0.00298 0.01753 1.91750 A13 1.91454 -0.00006 0.00574 -0.00101 0.00506 1.91960 A14 1.89897 0.00009 0.00381 0.00074 0.00580 1.90477 A15 1.85376 -0.00029 -0.00423 0.00384 -0.00080 1.85295 A16 1.99821 0.00005 -0.01553 -0.00722 -0.02534 1.97287 A17 1.89878 0.00009 0.00375 0.00072 0.00571 1.90450 A18 1.91470 -0.00006 0.00580 -0.00096 0.00517 1.91987 A19 1.89976 0.00031 0.01356 0.00296 0.01745 1.91721 A20 1.89311 -0.00012 -0.00284 0.00151 -0.00052 1.89259 A21 1.85382 -0.00030 -0.00425 0.00384 -0.00082 1.85300 A22 2.14233 -0.00022 -0.00944 -0.00508 -0.01555 2.12678 A23 2.12331 0.00091 -0.00083 0.00521 0.00486 2.12816 A24 2.01737 -0.00069 0.01009 -0.00010 0.01046 2.02783 D1 0.16864 -0.00042 0.02746 0.03193 0.05917 0.22781 D2 -2.95950 -0.00051 0.02558 0.03559 0.06109 -2.89841 D3 -2.95999 -0.00051 0.02544 0.03552 0.06088 -2.89911 D4 0.19505 -0.00060 0.02356 0.03918 0.06280 0.25785 D5 -0.00880 0.00026 0.01590 -0.00204 0.01388 0.00509 D6 3.11158 0.00029 0.00293 -0.00017 0.00305 3.11464 D7 3.11917 0.00035 0.01811 -0.00588 0.01210 3.13127 D8 -0.04363 0.00038 0.00515 -0.00401 0.00127 -0.04237 D9 -0.00777 0.00025 0.01620 -0.00194 0.01429 0.00653 D10 3.11257 0.00029 0.00324 -0.00001 0.00351 3.11608 D11 3.11969 0.00035 0.01827 -0.00584 0.01229 3.13198 D12 -0.04316 0.00038 0.00530 -0.00392 0.00151 -0.04165 D13 -0.28050 0.00014 -0.09311 -0.05159 -0.14434 -0.42484 D14 1.86362 0.00001 -0.09874 -0.05674 -0.15542 1.70821 D15 -2.40975 -0.00024 -0.09810 -0.04983 -0.14731 -2.55706 D16 2.88115 0.00009 -0.08080 -0.05346 -0.13410 2.74704 D17 -1.25791 -0.00004 -0.08642 -0.05862 -0.14518 -1.40309 D18 0.75190 -0.00029 -0.08579 -0.05171 -0.13707 0.61483 D19 0.40280 -0.00027 0.12467 0.07485 0.19960 0.60240 D20 2.53218 0.00024 0.13486 0.07426 0.20897 2.74115 D21 -1.72995 -0.00009 0.13507 0.07873 0.21411 -1.51584 D22 -1.72959 -0.00010 0.13520 0.07877 0.21429 -1.51530 D23 0.39979 0.00041 0.14539 0.07819 0.22366 0.62344 D24 2.42084 0.00008 0.14559 0.08266 0.22880 2.64964 D25 2.53260 0.00024 0.13496 0.07432 0.20913 2.74173 D26 -1.62121 0.00074 0.14515 0.07374 0.21850 -1.40271 D27 0.39984 0.00041 0.14536 0.07821 0.22364 0.62348 D28 -0.27952 0.00014 -0.09282 -0.05148 -0.14394 -0.42346 D29 2.88209 0.00009 -0.08050 -0.05331 -0.13365 2.74844 D30 -2.40836 -0.00025 -0.09770 -0.04967 -0.14674 -2.55510 D31 0.75325 -0.00030 -0.08539 -0.05150 -0.13645 0.61680 D32 1.86495 0.00000 -0.09832 -0.05657 -0.15483 1.71012 D33 -1.25662 -0.00005 -0.08600 -0.05840 -0.14455 -1.40117 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.322819 0.001800 NO RMS Displacement 0.097223 0.001200 NO Predicted change in Energy=-5.412000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326424 0.476334 0.144403 2 6 0 2.762320 0.476003 -0.143101 3 6 0 3.455230 1.627357 -0.148966 4 6 0 2.801120 2.947427 0.142854 5 6 0 1.287720 2.947342 -0.145969 6 6 0 0.633477 1.627669 0.147365 7 1 0 0.860956 -0.481581 0.365157 8 1 0 3.227662 -0.482379 -0.362089 9 1 0 4.525426 1.653320 -0.336080 10 1 0 2.983979 3.201596 1.206992 11 1 0 0.802676 3.750492 0.451676 12 1 0 -0.436963 1.653858 0.333114 13 1 0 1.104586 3.200816 -1.210156 14 1 0 3.286407 3.750108 -0.455098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464396 0.000000 3 C 2.437772 1.343791 0.000000 4 C 2.877678 2.488214 1.501866 0.000000 5 C 2.488312 2.877841 2.537808 1.540714 0.000000 6 C 1.343785 2.437761 2.837270 2.537806 1.501870 7 H 1.087655 2.188716 3.382632 3.946106 3.492977 8 H 2.188691 1.087656 2.132649 3.492917 3.946273 9 H 3.442350 2.128816 1.086741 2.208465 3.491902 10 H 3.362088 3.049711 2.130475 1.109247 2.184592 11 H 3.329991 3.862154 3.450291 2.175790 1.112428 12 H 2.128781 3.442315 3.922023 3.492091 2.208427 13 H 3.050712 3.363227 3.021163 2.184736 1.109180 14 H 3.862451 3.330431 2.151345 1.112360 2.175947 6 7 8 9 10 6 C 0.000000 7 H 2.132631 0.000000 8 H 3.382550 2.475921 0.000000 9 H 3.921944 4.298590 2.499215 0.000000 10 H 3.020747 4.333786 4.011616 2.674749 0.000000 11 H 2.151188 4.233358 4.945701 4.344831 2.372735 12 H 1.086752 2.499144 4.298406 5.007307 3.855126 13 H 2.130633 4.012607 4.335043 3.854984 3.061817 14 H 3.450470 4.945990 4.233916 2.438411 1.776195 11 12 13 14 11 H 0.000000 12 H 2.438572 0.000000 13 H 1.776226 2.674160 0.000000 14 H 2.644080 4.345000 2.373221 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.270211 0.727132 -0.091656 2 6 0 1.271045 -0.725787 0.091326 3 6 0 0.120045 -1.417833 0.046107 4 6 0 -1.200121 -0.744946 -0.198816 5 6 0 -1.201057 0.743624 0.198623 6 6 0 0.118520 1.417957 -0.045524 7 1 0 2.228067 1.207773 -0.277368 8 1 0 2.229486 -1.205301 0.276938 9 1 0 0.094481 -2.498765 0.155367 10 1 0 -1.453315 -0.850538 -1.273605 11 1 0 -2.003962 1.270225 -0.363097 12 1 0 0.091931 2.499009 -0.153450 13 1 0 -1.455505 0.849256 1.273044 14 1 0 -2.003045 -1.272543 0.361808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0852748 5.0067788 2.6535895 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9185128048 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005101 0.000009 -0.000200 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312077632855E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0016 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 -0.000777815 0.001297921 0.000270414 2 6 0.000780624 0.001305536 -0.000291298 3 6 -0.000542268 -0.002186814 0.000419881 4 6 0.001412589 0.001027148 -0.003769810 5 6 -0.001416929 0.001047464 0.003811678 6 6 0.000536369 -0.002184022 -0.000419057 7 1 0.000396490 0.000023159 -0.001060301 8 1 -0.000395169 0.000026790 0.001058780 9 1 -0.000099337 0.000886857 -0.000337920 10 1 -0.000079712 0.000099145 0.000663368 11 1 0.000827096 -0.001165254 -0.001687842 12 1 0.000102927 0.000891426 0.000357187 13 1 0.000085740 0.000091609 -0.000679615 14 1 -0.000830604 -0.001160965 0.001664536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811678 RMS 0.001245746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108704 RMS 0.000546596 Search for a local minimum. Step number 12 out of a maximum of 81 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 11 12 DE= -2.07D-04 DEPred=-5.41D-05 R= 3.83D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 1.5809D+00 2.4843D+00 Trust test= 3.83D+00 RLast= 8.28D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.01266 0.02042 0.02094 0.02096 Eigenvalues --- 0.02137 0.02309 0.04789 0.04844 0.06651 Eigenvalues --- 0.06817 0.10051 0.10146 0.10416 0.12520 Eigenvalues --- 0.13712 0.15992 0.15999 0.16071 0.21012 Eigenvalues --- 0.21063 0.21998 0.33710 0.33723 0.33724 Eigenvalues --- 0.33835 0.36092 0.37230 0.37230 0.37253 Eigenvalues --- 0.40915 0.43442 0.45603 0.46470 0.49594 Eigenvalues --- 0.75602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.22166189D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69728 -0.72076 -0.16141 0.01817 1.16673 Iteration 1 RMS(Cart)= 0.11347227 RMS(Int)= 0.02086189 Iteration 2 RMS(Cart)= 0.01913355 RMS(Int)= 0.00197384 Iteration 3 RMS(Cart)= 0.00027517 RMS(Int)= 0.00195609 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00195609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76731 -0.00001 -0.00154 -0.00017 -0.00344 2.76387 R2 2.53939 -0.00128 -0.00360 -0.00024 -0.00476 2.53463 R3 2.05537 -0.00041 -0.00041 0.00000 -0.00041 2.05496 R4 2.53940 -0.00130 -0.00365 -0.00018 -0.00474 2.53466 R5 2.05537 -0.00041 -0.00041 0.00001 -0.00041 2.05497 R6 2.83812 -0.00025 -0.00309 0.00066 -0.00169 2.83643 R7 2.05364 -0.00002 0.00228 -0.00024 0.00205 2.05569 R8 2.91153 -0.00004 0.00179 0.00020 0.00380 2.91532 R9 2.09617 0.00065 0.00418 0.00005 0.00423 2.10040 R10 2.10206 -0.00209 -0.00624 -0.00022 -0.00645 2.09560 R11 2.83812 -0.00025 -0.00309 0.00066 -0.00170 2.83642 R12 2.10218 -0.00211 -0.00634 -0.00022 -0.00656 2.09562 R13 2.09605 0.00066 0.00429 0.00005 0.00434 2.10039 R14 2.05366 -0.00002 0.00227 -0.00024 0.00203 2.05569 A1 2.10164 0.00031 0.00589 0.00012 0.00811 2.10975 A2 2.04798 -0.00064 -0.00677 0.00001 -0.00781 2.04016 A3 2.13348 0.00033 0.00097 -0.00012 -0.00020 2.13328 A4 2.10165 0.00031 0.00589 0.00011 0.00811 2.10975 A5 2.04794 -0.00063 -0.00674 0.00000 -0.00779 2.04015 A6 2.13350 0.00032 0.00095 -0.00011 -0.00021 2.13328 A7 2.12664 -0.00026 0.01286 -0.00003 0.01742 2.14406 A8 2.12823 0.00100 0.00446 -0.00069 0.00148 2.12971 A9 2.02791 -0.00074 -0.01714 0.00075 -0.01866 2.00925 A10 1.97288 0.00012 0.02428 -0.00004 0.03221 2.00509 A11 1.89231 -0.00008 -0.00432 -0.00069 -0.00751 1.88480 A12 1.91750 0.00022 -0.00580 0.00030 -0.00794 1.90956 A13 1.91960 -0.00032 -0.00931 -0.00105 -0.01213 1.90747 A14 1.90477 0.00017 0.00171 0.00080 -0.00019 1.90458 A15 1.85295 -0.00012 -0.00914 0.00070 -0.00734 1.84561 A16 1.97287 0.00011 0.02428 -0.00003 0.03220 2.00508 A17 1.90450 0.00017 0.00195 0.00080 0.00005 1.90455 A18 1.91987 -0.00032 -0.00951 -0.00106 -0.01235 1.90752 A19 1.91721 0.00023 -0.00555 0.00031 -0.00767 1.90954 A20 1.89259 -0.00008 -0.00455 -0.00070 -0.00776 1.88483 A21 1.85300 -0.00013 -0.00919 0.00071 -0.00739 1.84561 A22 2.12678 -0.00027 0.01276 -0.00002 0.01731 2.14409 A23 2.12816 0.00101 0.00452 -0.00071 0.00154 2.12970 A24 2.02783 -0.00073 -0.01709 0.00076 -0.01859 2.00924 D1 0.22781 -0.00041 -0.12095 0.00099 -0.11968 0.10813 D2 -2.89841 -0.00049 -0.13412 0.00059 -0.13349 -3.03190 D3 -2.89911 -0.00049 -0.13354 0.00062 -0.13286 -3.03197 D4 0.25785 -0.00058 -0.14671 0.00022 -0.14667 0.11118 D5 0.00509 0.00019 0.01255 -0.00080 0.01162 0.01670 D6 3.11464 0.00028 0.02341 0.00035 0.02330 3.13793 D7 3.13127 0.00027 0.02577 -0.00041 0.02546 -3.12646 D8 -0.04237 0.00036 0.03663 0.00073 0.03714 -0.00523 D9 0.00653 0.00019 0.01131 -0.00088 0.01031 0.01683 D10 3.11608 0.00028 0.02221 0.00028 0.02203 3.13812 D11 3.13198 0.00027 0.02515 -0.00045 0.02480 -3.12640 D12 -0.04165 0.00036 0.03605 0.00070 0.03653 -0.00512 D13 -0.42484 0.00034 0.18447 0.00060 0.18440 -0.24044 D14 1.70821 -0.00004 0.18576 -0.00124 0.18488 1.89309 D15 -2.55706 -0.00012 0.16961 -0.00063 0.16784 -2.38922 D16 2.74704 0.00023 0.17404 -0.00047 0.17313 2.92017 D17 -1.40309 -0.00016 0.17533 -0.00231 0.17361 -1.22948 D18 0.61483 -0.00023 0.15918 -0.00170 0.15656 0.77139 D19 0.60240 -0.00048 -0.26830 -0.00044 -0.26849 0.33391 D20 2.74115 0.00001 -0.25704 0.00053 -0.25586 2.48529 D21 -1.51584 -0.00022 -0.27218 0.00125 -0.27155 -1.78739 D22 -1.51530 -0.00023 -0.27263 0.00122 -0.27203 -1.78733 D23 0.62344 0.00026 -0.26138 0.00218 -0.25940 0.36404 D24 2.64964 0.00003 -0.27652 0.00290 -0.27509 2.37455 D25 2.74173 0.00000 -0.25754 0.00050 -0.25638 2.48535 D26 -1.40271 0.00049 -0.24629 0.00146 -0.24375 -1.64646 D27 0.62348 0.00026 -0.26142 0.00218 -0.25944 0.36405 D28 -0.42346 0.00034 0.18329 0.00052 0.18314 -0.24032 D29 2.74844 0.00022 0.17288 -0.00054 0.17190 2.92034 D30 -2.55510 -0.00013 0.16794 -0.00072 0.16607 -2.38903 D31 0.61680 -0.00024 0.15753 -0.00178 0.15483 0.77163 D32 1.71012 -0.00005 0.18415 -0.00134 0.18317 1.89329 D33 -1.40117 -0.00017 0.17374 -0.00240 0.17193 -1.22924 Item Value Threshold Converged? Maximum Force 0.002109 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.400645 0.001800 NO RMS Displacement 0.127519 0.001200 NO Predicted change in Energy=-1.529536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317864 0.463057 0.084462 2 6 0 2.770739 0.462867 -0.083728 3 6 0 3.461774 1.612291 -0.101997 4 6 0 2.812752 2.955144 0.066639 5 6 0 1.276060 2.955112 -0.069640 6 6 0 0.626938 1.612556 0.100932 7 1 0 0.835410 -0.505180 0.195277 8 1 0 3.253096 -0.505584 -0.193094 9 1 0 4.542666 1.633660 -0.222736 10 1 0 3.092572 3.348379 1.067872 11 1 0 0.846350 3.667962 0.663146 12 1 0 -0.453972 1.634185 0.221473 13 1 0 0.996222 3.346979 -1.071395 14 1 0 3.242552 3.666934 -0.667110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462577 0.000000 3 C 2.439642 1.341282 0.000000 4 C 2.906115 2.497162 1.500973 0.000000 5 C 2.497166 2.906123 2.565455 1.542723 0.000000 6 C 1.341267 2.439623 2.842089 2.565443 1.500970 7 H 1.087439 2.181847 3.386715 3.987514 3.498282 8 H 2.181839 1.087441 2.130080 3.498285 3.987522 9 H 3.444420 2.128334 1.087825 2.196055 3.527094 10 H 3.527289 3.123449 2.125771 1.111486 2.179061 11 H 3.290686 3.812312 3.413453 2.175010 1.108954 12 H 2.128313 3.444400 3.929144 3.527094 2.196044 13 H 3.123534 3.527392 3.166673 2.179092 1.111478 14 H 3.812363 3.290743 2.142188 1.108946 2.175029 6 7 8 9 10 6 C 0.000000 7 H 2.130062 0.000000 8 H 3.386690 2.448680 0.000000 9 H 3.929138 4.300362 2.498046 0.000000 10 H 3.166608 4.550398 4.058181 2.590116 0.000000 11 H 2.142176 4.199301 4.893266 4.311139 2.304658 12 H 1.087826 2.498014 4.300329 5.016345 4.028998 13 H 2.125781 4.058256 4.550509 4.029013 2.995188 14 H 3.413472 4.893320 4.199370 2.453970 1.770348 11 12 13 14 11 H 0.000000 12 H 2.454009 0.000000 13 H 1.770346 2.590026 0.000000 14 H 2.740687 4.311141 2.304738 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279162 0.729762 -0.047265 2 6 0 1.279165 -0.729759 0.047230 3 6 0 0.129699 -1.420742 0.029673 4 6 0 -1.213000 -0.763916 -0.106919 5 6 0 -1.213007 0.763917 0.106904 6 6 0 0.129704 1.420728 -0.029622 7 1 0 2.247501 1.217127 -0.132818 8 1 0 2.247514 -1.217107 0.132780 9 1 0 0.108195 -2.506356 0.095575 10 1 0 -1.605501 -0.992708 -1.121314 11 1 0 -1.925292 1.230195 -0.603739 12 1 0 0.108210 2.506354 -0.095357 13 1 0 -1.605608 0.992764 1.121240 14 1 0 -1.925356 -1.230219 0.603625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0747432 4.9808869 2.6089802 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7149854799 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006643 -0.000025 0.000275 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.313355075072E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0016 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 0.000005195 -0.000184939 0.000058955 2 6 0.000006913 -0.000172948 -0.000059702 3 6 -0.000230811 0.000740890 -0.000442743 4 6 -0.000289497 -0.000524072 0.000467912 5 6 0.000290832 -0.000523671 -0.000461544 6 6 0.000216141 0.000756166 0.000438016 7 1 -0.000103294 -0.000106772 -0.000006072 8 1 0.000104127 -0.000104859 0.000006177 9 1 0.000133391 0.000091128 0.000033400 10 1 0.000120038 -0.000107082 0.000123021 11 1 0.000030116 0.000075284 -0.000163526 12 1 -0.000134419 0.000091957 -0.000029635 13 1 -0.000117794 -0.000107342 -0.000125269 14 1 -0.000030938 0.000076261 0.000161011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756166 RMS 0.000270615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541230 RMS 0.000151644 Search for a local minimum. Step number 13 out of a maximum of 81 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 6 7 8 9 10 11 12 13 DE= 1.28D-04 DEPred=-1.53D-04 R=-8.35D-01 Trust test=-8.35D-01 RLast= 1.03D+00 DXMaxT set to 7.90D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00085 0.00460 0.01969 0.02041 0.02089 Eigenvalues --- 0.02122 0.02214 0.04100 0.04640 0.06615 Eigenvalues --- 0.06665 0.09554 0.10407 0.10416 0.10938 Eigenvalues --- 0.12757 0.15901 0.15997 0.16000 0.21084 Eigenvalues --- 0.21657 0.21999 0.31506 0.33722 0.33723 Eigenvalues --- 0.33793 0.33880 0.36070 0.37230 0.37230 Eigenvalues --- 0.41192 0.43312 0.44142 0.45599 0.49235 Eigenvalues --- 0.73700 Use linear search instead of GDIIS. RFO step: Lambda=-1.41621134D-03 EMin=-8.54795191D-04 Quartic linear search produced a step of -0.68816. Iteration 1 RMS(Cart)= 0.10269244 RMS(Int)= 0.08424286 Iteration 2 RMS(Cart)= 0.06978464 RMS(Int)= 0.00889593 Iteration 3 RMS(Cart)= 0.00706993 RMS(Int)= 0.00188266 Iteration 4 RMS(Cart)= 0.00005887 RMS(Int)= 0.00188175 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00188175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76387 0.00022 0.00237 0.00304 0.00733 2.77120 R2 2.53463 0.00031 0.00327 -0.00882 -0.00455 2.53008 R3 2.05496 0.00014 0.00028 -0.00277 -0.00249 2.05247 R4 2.53466 0.00029 0.00326 -0.00936 -0.00504 2.52962 R5 2.05497 0.00014 0.00028 -0.00281 -0.00253 2.05243 R6 2.83643 -0.00054 0.00116 -0.00781 -0.00741 2.82902 R7 2.05569 0.00013 -0.00141 0.00163 0.00022 2.05592 R8 2.91532 -0.00035 -0.00261 -0.00282 -0.00750 2.90782 R9 2.10040 0.00010 -0.00291 0.02222 0.01931 2.11971 R10 2.09560 -0.00007 0.00444 -0.04842 -0.04398 2.05163 R11 2.83642 -0.00054 0.00117 -0.00779 -0.00744 2.82898 R12 2.09562 -0.00007 0.00452 -0.04876 -0.04424 2.05138 R13 2.10039 0.00010 -0.00299 0.02256 0.01957 2.11996 R14 2.05569 0.00013 -0.00140 0.00167 0.00027 2.05596 A1 2.10975 -0.00016 -0.00558 0.00622 -0.00070 2.10905 A2 2.04016 0.00012 0.00538 -0.02206 -0.01661 2.02355 A3 2.13328 0.00004 0.00014 0.01593 0.01616 2.14943 A4 2.10975 -0.00016 -0.00558 0.00616 -0.00070 2.10905 A5 2.04015 0.00013 0.00536 -0.02186 -0.01648 2.02367 A6 2.13328 0.00003 0.00015 0.01578 0.01597 2.14925 A7 2.14406 0.00002 -0.01199 -0.01792 -0.03332 2.11074 A8 2.12971 0.00008 -0.00102 0.05111 0.05152 2.18123 A9 2.00925 -0.00010 0.01284 -0.03368 -0.01940 1.98985 A10 2.00509 0.00011 -0.02216 -0.00699 -0.03745 1.96764 A11 1.88480 -0.00003 0.00517 -0.03221 -0.02538 1.85942 A12 1.90956 -0.00008 0.00546 0.04878 0.05685 1.96640 A13 1.90747 0.00011 0.00835 -0.01856 -0.01013 1.89734 A14 1.90458 -0.00010 0.00013 0.01732 0.02071 1.92530 A15 1.84561 -0.00001 0.00505 -0.00934 -0.00478 1.84084 A16 2.00508 0.00011 -0.02216 -0.00706 -0.03760 1.96747 A17 1.90455 -0.00010 -0.00004 0.01807 0.02131 1.92586 A18 1.90752 0.00011 0.00850 -0.01914 -0.01059 1.89693 A19 1.90954 -0.00008 0.00528 0.04957 0.05748 1.96701 A20 1.88483 -0.00003 0.00534 -0.03290 -0.02591 1.85892 A21 1.84561 -0.00001 0.00508 -0.00957 -0.00496 1.84065 A22 2.14409 0.00001 -0.01191 -0.01827 -0.03371 2.11038 A23 2.12970 0.00009 -0.00106 0.05138 0.05181 2.18151 A24 2.00924 -0.00010 0.01280 -0.03360 -0.01930 1.98994 D1 0.10813 0.00008 0.08236 -0.07043 0.01021 0.11833 D2 -3.03190 0.00003 0.09186 -0.13387 -0.04269 -3.07459 D3 -3.03197 0.00003 0.09143 -0.13211 -0.04137 -3.07334 D4 0.11118 -0.00003 0.10093 -0.19554 -0.09426 0.01692 D5 0.01670 0.00001 -0.00799 0.09623 0.08819 0.10490 D6 3.13793 -0.00007 -0.01603 0.06521 0.04911 -3.09614 D7 -3.12646 0.00006 -0.01752 0.16122 0.14356 -2.98290 D8 -0.00523 -0.00002 -0.02556 0.13020 0.10447 0.09924 D9 0.01683 0.00001 -0.00709 0.09280 0.08567 0.10251 D10 3.13812 -0.00008 -0.01516 0.06170 0.04646 -3.09861 D11 -3.12640 0.00006 -0.01707 0.15965 0.14245 -2.98396 D12 -0.00512 -0.00002 -0.02514 0.12854 0.10324 0.09811 D13 -0.24044 -0.00019 -0.12690 -0.13177 -0.25706 -0.49750 D14 1.89309 0.00001 -0.12723 -0.18477 -0.31088 1.58222 D15 -2.38922 -0.00007 -0.11550 -0.18777 -0.30136 -2.69058 D16 2.92017 -0.00011 -0.11914 -0.10355 -0.22269 2.69748 D17 -1.22948 0.00008 -0.11947 -0.15655 -0.27651 -1.50599 D18 0.77139 0.00001 -0.10774 -0.15955 -0.26699 0.50440 D19 0.33391 0.00030 0.18477 0.14538 0.33064 0.66455 D20 2.48529 0.00019 0.17607 0.21967 0.39553 2.88082 D21 -1.78739 0.00018 0.18687 0.20770 0.39538 -1.39201 D22 -1.78733 0.00018 0.18720 0.20631 0.39433 -1.39300 D23 0.36404 0.00007 0.17851 0.28060 0.45922 0.82326 D24 2.37455 0.00006 0.18930 0.26863 0.45907 2.83362 D25 2.48535 0.00019 0.17643 0.21810 0.39432 2.87967 D26 -1.64646 0.00008 0.16774 0.29239 0.45921 -1.18725 D27 0.36405 0.00007 0.17853 0.28042 0.45907 0.82311 D28 -0.24032 -0.00019 -0.12603 -0.13501 -0.25943 -0.49974 D29 2.92034 -0.00011 -0.11830 -0.10688 -0.22518 2.69516 D30 -2.38903 -0.00007 -0.11428 -0.19256 -0.30493 -2.69396 D31 0.77163 0.00000 -0.10655 -0.16443 -0.27068 0.50095 D32 1.89329 0.00000 -0.12605 -0.18933 -0.31424 1.57905 D33 -1.22924 0.00008 -0.11832 -0.16120 -0.27999 -1.50923 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.592138 0.001800 NO RMS Displacement 0.171259 0.001200 NO Predicted change in Energy=-1.025409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323956 0.487209 0.137042 2 6 0 2.764470 0.487040 -0.137570 3 6 0 3.451454 1.634278 -0.199111 4 6 0 2.801007 2.939853 0.137877 5 6 0 1.287655 2.939723 -0.140567 6 6 0 0.637196 1.634845 0.198995 7 1 0 0.858759 -0.489388 0.234560 8 1 0 3.229707 -0.489599 -0.234250 9 1 0 4.510399 1.715174 -0.435147 10 1 0 2.964929 3.104367 1.235276 11 1 0 0.813632 3.784260 0.349800 12 1 0 -0.421241 1.716457 0.437169 13 1 0 1.124229 3.101154 -1.238630 14 1 0 3.274871 3.782989 -0.355342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466455 0.000000 3 C 2.440289 1.338615 0.000000 4 C 2.863065 2.468501 1.497053 0.000000 5 C 2.468442 2.862978 2.527773 1.538754 0.000000 6 C 1.338860 2.440497 2.842277 2.527619 1.497033 7 H 1.086122 2.173390 3.379363 3.942254 3.476129 8 H 2.173452 1.086102 2.135711 3.476119 3.942155 9 H 3.462472 2.155257 1.087944 2.179499 3.460112 10 H 3.278479 2.962312 2.110766 1.121705 2.175615 11 H 3.343089 3.861989 3.447003 2.169699 1.085542 12 H 2.155653 3.462736 3.925477 3.459646 2.179561 13 H 2.960586 3.276631 2.940799 2.175402 1.121834 14 H 3.861434 3.342336 2.161608 1.085675 2.169389 6 7 8 9 10 6 C 0.000000 7 H 2.136052 0.000000 8 H 3.379656 2.416852 0.000000 9 H 3.925594 4.317763 2.557647 0.000000 10 H 2.941380 4.283977 3.891812 2.666205 0.000000 11 H 2.161911 4.275440 4.944128 4.308520 2.423717 12 H 1.087968 2.558359 4.318206 5.008194 3.745586 13 H 2.110457 3.890084 4.281976 3.746021 3.083569 14 H 3.446613 4.943560 4.274542 2.410137 1.756889 11 12 13 14 11 H 0.000000 12 H 2.410053 0.000000 13 H 1.756762 2.667239 0.000000 14 H 2.560258 4.308117 2.422882 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.260801 0.731677 -0.073552 2 6 0 1.263269 -0.727322 0.074111 3 6 0 0.117152 -1.418918 0.074822 4 6 0 -1.189387 -0.743629 -0.204660 5 6 0 -1.191863 0.739593 0.204983 6 6 0 0.112048 1.419360 -0.075801 7 1 0 2.236658 1.205203 -0.129568 8 1 0 2.240646 -1.197642 0.130232 9 1 0 0.037934 -2.494571 0.217365 10 1 0 -1.353256 -0.811280 -1.312266 11 1 0 -2.037020 1.253288 -0.242486 12 1 0 0.028760 2.494428 -0.220597 13 1 0 -1.353938 0.806163 1.313049 14 1 0 -2.031902 -1.260155 0.244850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0915804 5.0721092 2.6753453 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2357307851 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001700 -0.000084 -0.000593 Ang= -0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008225 -0.000061 -0.000866 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.332697139219E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0017 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 0.000311404 -0.004504068 -0.002003136 2 6 -0.000488441 -0.004724151 0.002061449 3 6 0.004666481 0.003859200 -0.000702833 4 6 -0.006428893 -0.001691001 0.010795698 5 6 0.006467655 -0.001813089 -0.010878824 6 6 -0.004534501 0.003612679 0.000705874 7 1 -0.001141839 0.000047660 0.003885616 8 1 0.001131684 0.000010012 -0.003885447 9 1 -0.000306037 -0.004336695 0.000601218 10 1 -0.000199373 0.000618560 -0.002226480 11 1 -0.004279514 0.006336293 0.005845704 12 1 0.000329339 -0.004368463 -0.000638472 13 1 0.000193140 0.000643199 0.002250983 14 1 0.004278895 0.006309864 -0.005811351 ------------------------------------------------------------------- Cartesian Forces: Max 0.010878824 RMS 0.004122388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009438940 RMS 0.002454511 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 12 DE= 2.06D-03 DEPred=-1.03D-03 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.07D-01 DXMaxT set to 3.95D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79913. Iteration 1 RMS(Cart)= 0.06032625 RMS(Int)= 0.00234622 Iteration 2 RMS(Cart)= 0.00249490 RMS(Int)= 0.00008372 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00008365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77120 0.00161 -0.00311 0.00000 -0.00306 2.76813 R2 2.53008 0.00409 0.00744 0.00000 0.00747 2.53754 R3 2.05247 0.00080 0.00231 0.00000 0.00231 2.05479 R4 2.52962 0.00442 0.00782 0.00000 0.00784 2.53745 R5 2.05243 0.00082 0.00235 0.00000 0.00235 2.05478 R6 2.82902 0.00629 0.00727 0.00000 0.00725 2.83627 R7 2.05592 -0.00075 -0.00182 0.00000 -0.00182 2.05410 R8 2.90782 0.00150 0.00296 0.00000 0.00291 2.91073 R9 2.11971 -0.00212 -0.01881 0.00000 -0.01881 2.10090 R10 2.05163 0.00941 0.04030 0.00000 0.04030 2.09193 R11 2.82898 0.00632 0.00731 0.00000 0.00729 2.83627 R12 2.05138 0.00944 0.04060 0.00000 0.04060 2.09198 R13 2.11996 -0.00214 -0.01911 0.00000 -0.01911 2.10085 R14 2.05596 -0.00079 -0.00184 0.00000 -0.00184 2.05412 A1 2.10905 -0.00048 -0.00592 0.00000 -0.00565 2.10340 A2 2.02355 0.00189 0.01952 0.00000 0.01954 2.04309 A3 2.14943 -0.00138 -0.01275 0.00000 -0.01273 2.13670 A4 2.10905 -0.00048 -0.00592 0.00000 -0.00564 2.10341 A5 2.02367 0.00186 0.01939 0.00000 0.01942 2.04309 A6 2.14925 -0.00135 -0.01259 0.00000 -0.01256 2.13669 A7 2.11074 0.00096 0.01270 0.00000 0.01282 2.12356 A8 2.18123 -0.00484 -0.04236 0.00000 -0.04239 2.13884 A9 1.98985 0.00388 0.03041 0.00000 0.03037 2.02022 A10 1.96764 -0.00074 0.00419 0.00000 0.00436 1.97199 A11 1.85942 0.00037 0.02628 0.00000 0.02635 1.88577 A12 1.96640 -0.00019 -0.03908 0.00000 -0.03903 1.92737 A13 1.89734 0.00047 0.01779 0.00000 0.01787 1.91521 A14 1.92530 0.00008 -0.01640 0.00000 -0.01629 1.90901 A15 1.84084 0.00011 0.00968 0.00000 0.00958 1.85042 A16 1.96747 -0.00067 0.00432 0.00000 0.00450 1.97197 A17 1.92586 0.00005 -0.01708 0.00000 -0.01696 1.90890 A18 1.89693 0.00046 0.01833 0.00000 0.01842 1.91534 A19 1.96701 -0.00022 -0.03980 0.00000 -0.03975 1.92726 A20 1.85892 0.00037 0.02691 0.00000 0.02697 1.88589 A21 1.84065 0.00012 0.00987 0.00000 0.00976 1.85041 A22 2.11038 0.00102 0.01311 0.00000 0.01323 2.12361 A23 2.18151 -0.00489 -0.04263 0.00000 -0.04267 2.13884 A24 1.98994 0.00388 0.03028 0.00000 0.03024 2.02017 D1 0.11833 0.00096 0.08749 0.00000 0.08765 0.20599 D2 -3.07459 0.00162 0.14079 0.00000 0.14082 -2.93377 D3 -3.07334 0.00160 0.13923 0.00000 0.13927 -2.93407 D4 0.01692 0.00226 0.19253 0.00000 0.19243 0.20935 D5 0.10490 -0.00063 -0.07976 0.00000 -0.07975 0.02515 D6 -3.09614 -0.00046 -0.05786 0.00000 -0.05773 3.12931 D7 -2.98290 -0.00142 -0.13507 0.00000 -0.13516 -3.11806 D8 0.09924 -0.00125 -0.11317 0.00000 -0.11314 -0.01390 D9 0.10251 -0.00061 -0.07670 0.00000 -0.07668 0.02582 D10 -3.09861 -0.00044 -0.05474 0.00000 -0.05460 3.12998 D11 -2.98396 -0.00141 -0.13365 0.00000 -0.13375 -3.11771 D12 0.09811 -0.00124 -0.11169 0.00000 -0.11167 -0.01355 D13 -0.49750 -0.00048 0.05806 0.00000 0.05800 -0.43950 D14 1.58222 -0.00009 0.10068 0.00000 0.10058 1.68279 D15 -2.69058 0.00016 0.10670 0.00000 0.10672 -2.58386 D16 2.69748 -0.00036 0.03961 0.00000 0.03966 2.73713 D17 -1.50599 0.00003 0.08223 0.00000 0.08223 -1.42376 D18 0.50440 0.00028 0.08825 0.00000 0.08837 0.59277 D19 0.66455 0.00013 -0.04966 0.00000 -0.04967 0.61488 D20 2.88082 -0.00066 -0.11161 0.00000 -0.11163 2.76919 D21 -1.39201 -0.00022 -0.09896 0.00000 -0.09894 -1.49095 D22 -1.39300 -0.00019 -0.09773 0.00000 -0.09771 -1.49072 D23 0.82326 -0.00098 -0.15968 0.00000 -0.15968 0.66359 D24 2.83362 -0.00054 -0.14703 0.00000 -0.14699 2.68664 D25 2.87967 -0.00063 -0.11024 0.00000 -0.11025 2.76942 D26 -1.18725 -0.00142 -0.17218 0.00000 -0.17221 -1.35946 D27 0.82311 -0.00098 -0.15953 0.00000 -0.15952 0.66359 D28 -0.49974 -0.00049 0.06096 0.00000 0.06090 -0.43884 D29 2.69516 -0.00036 0.04258 0.00000 0.04262 2.73778 D30 -2.69396 0.00018 0.11096 0.00000 0.11099 -2.58297 D31 0.50095 0.00030 0.09258 0.00000 0.09271 0.59366 D32 1.57905 -0.00007 0.10474 0.00000 0.10464 1.68368 D33 -1.50923 0.00005 0.08636 0.00000 0.08635 -1.42288 Item Value Threshold Converged? Maximum Force 0.009439 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.198234 0.001800 NO RMS Displacement 0.060209 0.001200 NO Predicted change in Energy=-1.604170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325944 0.478384 0.143098 2 6 0 2.762728 0.478096 -0.142187 3 6 0 3.454679 1.628712 -0.159435 4 6 0 2.801140 2.945872 0.141635 5 6 0 1.287685 2.945791 -0.144640 6 6 0 0.633997 1.629090 0.158127 7 1 0 0.860420 -0.484452 0.339461 8 1 0 3.228178 -0.485091 -0.336978 9 1 0 4.522961 1.665755 -0.356753 10 1 0 2.980508 3.182427 1.213015 11 1 0 0.804908 3.758352 0.431710 12 1 0 -0.434408 1.666478 0.354781 13 1 0 1.108200 3.181214 -1.216222 14 1 0 3.284083 3.757733 -0.435509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464833 0.000000 3 C 2.438503 1.342763 0.000000 4 C 2.874839 2.484341 1.500889 0.000000 5 C 2.484422 2.874939 2.535898 1.540292 0.000000 6 C 1.342811 2.438538 2.838502 2.535881 1.500891 7 H 1.087347 2.185694 3.382978 3.946219 3.490483 8 H 2.185693 1.087343 2.133304 3.490406 3.946322 9 H 3.446827 2.134243 1.086983 2.202670 3.485755 10 H 3.345766 3.032723 2.126615 1.111749 2.182859 11 H 3.333611 3.862965 3.450523 2.174675 1.107027 12 H 2.134295 3.446869 3.923117 3.485835 2.202650 13 H 3.033225 3.346321 3.005499 2.182935 1.111722 14 H 3.863059 3.333747 2.153613 1.107000 2.174733 6 7 8 9 10 6 C 0.000000 7 H 2.133356 0.000000 8 H 3.382996 2.462489 0.000000 9 H 3.923070 4.303755 2.510576 0.000000 10 H 3.005288 4.324797 3.989299 2.672756 0.000000 11 H 2.153558 4.244169 4.946709 4.338727 2.382302 12 H 1.086996 2.510639 4.303756 5.008171 3.833577 13 H 2.126685 3.989818 4.325410 3.833522 3.067039 14 H 3.450577 4.946803 4.244336 2.432569 1.772221 11 12 13 14 11 H 0.000000 12 H 2.432644 0.000000 13 H 1.772217 2.672474 0.000000 14 H 2.626477 4.338788 2.382510 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.268470 0.727998 -0.088022 2 6 0 1.269509 -0.726235 0.087876 3 6 0 0.119343 -1.418215 0.051889 4 6 0 -1.198032 -0.744598 -0.199961 5 6 0 -1.199172 0.742896 0.199862 6 6 0 0.117312 1.418398 -0.051617 7 1 0 2.231137 1.207618 -0.247895 8 1 0 2.232864 -1.204486 0.247687 9 1 0 0.082869 -2.498375 0.167888 10 1 0 -1.433685 -0.842637 -1.282016 11 1 0 -2.011634 1.267350 -0.338992 12 1 0 0.079355 2.498586 -0.167002 13 1 0 -1.435498 0.840748 1.281759 14 1 0 -2.009993 -1.270269 0.338407 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0861896 5.0193394 2.6573130 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9767476496 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000342 -0.000015 -0.000082 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001359 0.000068 0.000511 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310709890460E-01 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 1.0016 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 -0.000579881 0.000134449 -0.000151519 2 6 0.000544860 0.000088266 0.000144903 3 6 0.000415766 -0.001039856 0.000240163 4 6 -0.000068624 0.000710767 -0.000742352 5 6 0.000065776 0.000712389 0.000756545 6 6 -0.000389317 -0.001090511 -0.000239014 7 1 0.000109916 0.000117543 -0.000068389 8 1 -0.000111492 0.000111907 0.000066229 9 1 -0.000202731 -0.000169766 -0.000145169 10 1 -0.000123544 0.000131264 0.000064898 11 1 -0.000137193 0.000168385 -0.000081293 12 1 0.000212231 -0.000172697 0.000154014 13 1 0.000127789 0.000126987 -0.000071702 14 1 0.000136445 0.000170874 0.000072687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090511 RMS 0.000377604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024023 RMS 0.000218042 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 15 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.01078 0.01971 0.02042 0.02094 Eigenvalues --- 0.02142 0.02247 0.04212 0.04782 0.06657 Eigenvalues --- 0.06720 0.09671 0.10141 0.10251 0.11637 Eigenvalues --- 0.12517 0.15968 0.15989 0.16000 0.20760 Eigenvalues --- 0.20950 0.21999 0.32807 0.33722 0.33723 Eigenvalues --- 0.33739 0.34015 0.36070 0.37230 0.37230 Eigenvalues --- 0.40922 0.42934 0.44724 0.45605 0.48753 Eigenvalues --- 0.73850 RFO step: Lambda=-1.27492642D-04 EMin= 2.11676990D-04 Quartic linear search produced a step of -0.00012. Iteration 1 RMS(Cart)= 0.06621484 RMS(Int)= 0.00218385 Iteration 2 RMS(Cart)= 0.00261639 RMS(Int)= 0.00062653 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00062653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76813 0.00023 0.00000 -0.00122 -0.00071 2.76743 R2 2.53754 -0.00032 0.00000 -0.00345 -0.00316 2.53438 R3 2.05479 -0.00016 0.00000 -0.00059 -0.00059 2.05420 R4 2.53745 -0.00026 0.00000 -0.00329 -0.00301 2.53444 R5 2.05478 -0.00016 0.00000 -0.00058 -0.00058 2.05420 R6 2.83627 0.00102 0.00000 0.00138 0.00117 2.83744 R7 2.05410 -0.00018 0.00000 0.00075 0.00075 2.05485 R8 2.91073 0.00024 0.00000 0.00311 0.00253 2.91326 R9 2.10090 0.00007 0.00000 0.00121 0.00121 2.10211 R10 2.09193 0.00015 0.00000 -0.00178 -0.00178 2.09015 R11 2.83627 0.00102 0.00000 0.00137 0.00116 2.83743 R12 2.09198 0.00014 0.00000 -0.00184 -0.00184 2.09014 R13 2.10085 0.00008 0.00000 0.00127 0.00127 2.10212 R14 2.05412 -0.00019 0.00000 0.00072 0.00072 2.05485 A1 2.10340 0.00014 0.00000 0.00463 0.00392 2.10732 A2 2.04309 -0.00012 0.00000 -0.00468 -0.00432 2.03876 A3 2.13670 -0.00002 0.00000 0.00005 0.00040 2.13710 A4 2.10341 0.00014 0.00000 0.00462 0.00391 2.10731 A5 2.04309 -0.00013 0.00000 -0.00468 -0.00433 2.03876 A6 2.13669 -0.00001 0.00000 0.00007 0.00042 2.13711 A7 2.12356 0.00002 0.00000 0.01281 0.01138 2.13494 A8 2.13884 -0.00020 0.00000 -0.00252 -0.00181 2.13704 A9 2.02022 0.00018 0.00000 -0.01008 -0.00938 2.01085 A10 1.97199 -0.00009 0.00000 0.02120 0.01866 1.99065 A11 1.88577 0.00002 0.00000 -0.00019 0.00064 1.88640 A12 1.92737 0.00015 0.00000 -0.00954 -0.00881 1.91856 A13 1.91521 -0.00015 0.00000 -0.00596 -0.00552 1.90969 A14 1.90901 0.00013 0.00000 -0.00323 -0.00229 1.90672 A15 1.85042 -0.00007 0.00000 -0.00387 -0.00423 1.84618 A16 1.97197 -0.00008 0.00000 0.02122 0.01868 1.99065 A17 1.90890 0.00013 0.00000 -0.00311 -0.00217 1.90673 A18 1.91534 -0.00015 0.00000 -0.00609 -0.00565 1.90969 A19 1.92726 0.00015 0.00000 -0.00941 -0.00869 1.91857 A20 1.88589 0.00001 0.00000 -0.00033 0.00050 1.88638 A21 1.85041 -0.00006 0.00000 -0.00388 -0.00424 1.84617 A22 2.12361 0.00003 0.00000 0.01277 0.01135 2.13497 A23 2.13884 -0.00021 0.00000 -0.00252 -0.00182 2.13702 A24 2.02017 0.00018 0.00000 -0.01003 -0.00934 2.01084 D1 0.20599 -0.00014 0.00000 -0.05188 -0.05205 0.15394 D2 -2.93377 -0.00007 0.00000 -0.05434 -0.05439 -2.98816 D3 -2.93407 -0.00007 0.00000 -0.05408 -0.05413 -2.98820 D4 0.20935 0.00000 0.00001 -0.05655 -0.05647 0.15288 D5 0.02515 0.00003 0.00000 -0.00056 -0.00051 0.02464 D6 3.12931 0.00011 0.00000 0.00657 0.00680 3.13612 D7 -3.11806 -0.00004 0.00000 0.00176 0.00168 -3.11637 D8 -0.01390 0.00003 0.00000 0.00890 0.00900 -0.00490 D9 0.02582 0.00003 0.00000 -0.00115 -0.00110 0.02473 D10 3.12998 0.00011 0.00000 0.00602 0.00624 3.13622 D11 -3.11771 -0.00005 0.00000 0.00145 0.00138 -3.11633 D12 -0.01355 0.00003 0.00000 0.00862 0.00871 -0.00484 D13 -0.43950 0.00017 0.00000 0.09496 0.09531 -0.34419 D14 1.68279 -0.00006 0.00000 0.10094 0.10093 1.78372 D15 -2.58386 -0.00005 0.00000 0.09106 0.09153 -2.49233 D16 2.73713 0.00010 0.00000 0.08814 0.08835 2.82548 D17 -1.42376 -0.00013 0.00000 0.09412 0.09397 -1.32979 D18 0.59277 -0.00012 0.00000 0.08424 0.08457 0.67734 D19 0.61488 -0.00035 0.00000 -0.13637 -0.13642 0.47847 D20 2.76919 -0.00012 0.00000 -0.13595 -0.13613 2.63305 D21 -1.49095 -0.00021 0.00000 -0.14583 -0.14560 -1.63655 D22 -1.49072 -0.00021 0.00000 -0.14608 -0.14585 -1.63657 D23 0.66359 0.00002 0.00000 -0.14567 -0.14557 0.51801 D24 2.68664 -0.00007 0.00000 -0.15555 -0.15504 2.53160 D25 2.76942 -0.00012 0.00000 -0.13621 -0.13640 2.63302 D26 -1.35946 0.00011 -0.00001 -0.13580 -0.13612 -1.49558 D27 0.66359 0.00002 0.00000 -0.14568 -0.14558 0.51801 D28 -0.43884 0.00016 0.00000 0.09438 0.09473 -0.34411 D29 2.73778 0.00010 0.00000 0.08759 0.08779 2.82557 D30 -2.58297 -0.00006 0.00000 0.09022 0.09069 -2.49227 D31 0.59366 -0.00012 0.00000 0.08343 0.08376 0.67741 D32 1.68368 -0.00007 0.00000 0.10012 0.10011 1.78379 D33 -1.42288 -0.00014 0.00000 0.09332 0.09317 -1.32971 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.216093 0.001800 NO RMS Displacement 0.066013 0.001200 NO Predicted change in Energy=-1.565856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320924 0.469607 0.113915 2 6 0 2.767656 0.469360 -0.113254 3 6 0 3.458700 1.618623 -0.132890 4 6 0 2.807960 2.950871 0.104141 5 6 0 1.280865 2.950787 -0.107077 6 6 0 0.630008 1.618938 0.131834 7 1 0 0.847967 -0.497588 0.263872 8 1 0 3.240504 -0.498108 -0.261802 9 1 0 4.533584 1.650293 -0.294202 10 1 0 3.037193 3.266648 1.145845 11 1 0 0.822436 3.716900 0.545812 12 1 0 -0.444884 1.650932 0.293005 13 1 0 1.051659 3.265091 -1.149236 14 1 0 3.266451 3.716008 -0.549861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464459 0.000000 3 C 2.439516 1.341168 0.000000 4 C 2.892757 2.491341 1.501510 0.000000 5 C 2.491324 2.892761 2.553095 1.541633 0.000000 6 C 1.341136 2.439495 2.841053 2.553094 1.501505 7 H 1.087033 2.182296 3.384035 3.969755 3.495182 8 H 2.182298 1.087036 2.131849 3.495206 3.969761 9 H 3.446993 2.132099 1.087382 2.197261 3.508059 10 H 3.440043 3.079415 2.128102 1.112388 2.180428 11 H 3.313598 3.842494 3.437047 2.173518 1.106052 12 H 2.132060 3.446965 3.926882 3.508064 2.197249 13 H 3.079413 3.440060 3.088311 2.180432 1.112392 14 H 3.842498 3.313630 2.147056 1.106059 2.173516 6 7 8 9 10 6 C 0.000000 7 H 2.131811 0.000000 8 H 3.384010 2.449606 0.000000 9 H 3.926881 4.302164 2.507735 0.000000 10 H 3.088318 4.442978 4.024450 2.631639 0.000000 11 H 2.147057 4.223985 4.926012 4.330024 2.338357 12 H 1.087379 2.507678 4.302124 5.012979 3.932269 13 H 2.128086 4.024440 4.443000 3.932233 3.034755 14 H 3.437040 4.926014 4.224030 2.436835 1.769152 11 12 13 14 11 H 0.000000 12 H 2.436850 0.000000 13 H 1.769142 2.631580 0.000000 14 H 2.678378 4.330009 2.338350 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.274658 0.728997 -0.067417 2 6 0 1.274525 -0.729243 0.067396 3 6 0 0.125146 -1.419917 0.042271 4 6 0 -1.206832 -0.755177 -0.153906 5 6 0 -1.206677 0.755418 0.153887 6 6 0 0.125443 1.419878 -0.042241 7 1 0 2.242032 1.210336 -0.186334 8 1 0 2.241815 -1.210760 0.186306 9 1 0 0.093199 -2.502870 0.134958 10 1 0 -1.521882 -0.917716 -1.208294 11 1 0 -1.972245 1.254541 -0.469116 12 1 0 0.093726 2.502844 -0.134833 13 1 0 -1.521709 0.918025 1.208273 14 1 0 -1.972515 -1.254135 0.469101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0791861 4.9977046 2.6295008 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8315105851 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003578 -0.000013 0.000407 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311164521427E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0016 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 0.000645655 -0.000606090 -0.000199574 2 6 -0.000621925 -0.000572390 0.000199141 3 6 0.000285890 0.001153324 0.000026130 4 6 -0.000630739 -0.000551515 0.000761914 5 6 0.000632947 -0.000551135 -0.000768165 6 6 -0.000307859 0.001185613 -0.000025527 7 1 -0.000259887 -0.000075680 0.000175578 8 1 0.000259965 -0.000071774 -0.000175575 9 1 0.000036280 -0.000338106 -0.000032555 10 1 0.000058706 -0.000371781 -0.000138605 11 1 -0.000389652 0.000754309 0.000485389 12 1 -0.000040459 -0.000336167 0.000035643 13 1 -0.000057640 -0.000370776 0.000139602 14 1 0.000388718 0.000752168 -0.000483396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185613 RMS 0.000481494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970496 RMS 0.000238509 Search for a local minimum. Step number 16 out of a maximum of 81 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 11 13 12 15 16 DE= 4.55D-05 DEPred=-1.57D-04 R=-2.90D-01 Trust test=-2.90D-01 RLast= 5.47D-01 DXMaxT set to 1.98D-01 ITU= -1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00856 0.01972 0.02041 0.02092 Eigenvalues --- 0.02131 0.02255 0.04345 0.04699 0.06634 Eigenvalues --- 0.06663 0.10036 0.10291 0.10463 0.12314 Eigenvalues --- 0.12656 0.15993 0.16000 0.16011 0.21086 Eigenvalues --- 0.21331 0.21999 0.33471 0.33694 0.33722 Eigenvalues --- 0.33723 0.34951 0.36098 0.37230 0.37230 Eigenvalues --- 0.41070 0.43433 0.44629 0.45601 0.49113 Eigenvalues --- 0.74026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.08167292D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42481 0.57519 Iteration 1 RMS(Cart)= 0.03912368 RMS(Int)= 0.00079174 Iteration 2 RMS(Cart)= 0.00094660 RMS(Int)= 0.00015206 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76743 -0.00015 0.00041 -0.00001 0.00029 2.76771 R2 2.53438 0.00071 0.00182 0.00011 0.00186 2.53624 R3 2.05420 0.00020 0.00034 -0.00009 0.00025 2.05445 R4 2.53444 0.00067 0.00173 0.00017 0.00184 2.53628 R5 2.05420 0.00020 0.00033 -0.00008 0.00025 2.05445 R6 2.83744 -0.00010 -0.00068 0.00137 0.00075 2.83819 R7 2.05485 0.00003 -0.00043 -0.00044 -0.00087 2.05398 R8 2.91326 -0.00006 -0.00146 0.00002 -0.00131 2.91196 R9 2.10211 -0.00022 -0.00069 0.00018 -0.00051 2.10159 R10 2.09015 0.00097 0.00102 0.00104 0.00206 2.09221 R11 2.83743 -0.00010 -0.00067 0.00137 0.00075 2.83818 R12 2.09014 0.00097 0.00106 0.00103 0.00209 2.09223 R13 2.10212 -0.00022 -0.00073 0.00019 -0.00054 2.10158 R14 2.05485 0.00004 -0.00042 -0.00045 -0.00086 2.05398 A1 2.10732 -0.00011 -0.00226 0.00015 -0.00192 2.10540 A2 2.03876 0.00027 0.00249 0.00033 0.00272 2.04149 A3 2.13710 -0.00017 -0.00023 -0.00048 -0.00081 2.13629 A4 2.10731 -0.00010 -0.00225 0.00015 -0.00191 2.10541 A5 2.03876 0.00027 0.00249 0.00032 0.00271 2.04148 A6 2.13711 -0.00017 -0.00024 -0.00047 -0.00081 2.13630 A7 2.13494 0.00006 -0.00655 0.00008 -0.00612 2.12883 A8 2.13704 -0.00038 0.00104 -0.00165 -0.00078 2.13625 A9 2.01085 0.00032 0.00539 0.00161 0.00683 2.01768 A10 1.99065 0.00005 -0.01073 -0.00019 -0.01032 1.98033 A11 1.88640 -0.00016 -0.00037 -0.00137 -0.00195 1.88445 A12 1.91856 -0.00001 0.00507 0.00198 0.00689 1.92545 A13 1.90969 0.00012 0.00317 -0.00122 0.00184 1.91154 A14 1.90672 -0.00003 0.00132 0.00134 0.00243 1.90916 A15 1.84618 0.00003 0.00244 -0.00063 0.00190 1.84808 A16 1.99065 0.00004 -0.01075 -0.00019 -0.01033 1.98033 A17 1.90673 -0.00003 0.00125 0.00135 0.00238 1.90911 A18 1.90969 0.00012 0.00325 -0.00123 0.00190 1.91160 A19 1.91857 -0.00001 0.00500 0.00199 0.00684 1.92541 A20 1.88638 -0.00016 -0.00029 -0.00139 -0.00189 1.88450 A21 1.84617 0.00003 0.00244 -0.00063 0.00190 1.84807 A22 2.13497 0.00005 -0.00653 0.00009 -0.00610 2.12887 A23 2.13702 -0.00037 0.00104 -0.00167 -0.00079 2.13623 A24 2.01084 0.00032 0.00537 0.00162 0.00682 2.01766 D1 0.15394 0.00000 0.02994 -0.00332 0.02667 0.18061 D2 -2.98816 0.00005 0.03129 -0.00086 0.03044 -2.95772 D3 -2.98820 0.00005 0.03113 -0.00080 0.03035 -2.95785 D4 0.15288 0.00009 0.03248 0.00165 0.03411 0.18700 D5 0.02464 0.00000 0.00029 0.00258 0.00286 0.02750 D6 3.13612 0.00001 -0.00391 0.00420 0.00023 3.13634 D7 -3.11637 -0.00005 -0.00097 -0.00008 -0.00102 -3.11740 D8 -0.00490 -0.00004 -0.00517 0.00154 -0.00366 -0.00856 D9 0.02473 -0.00001 0.00063 0.00242 0.00304 0.02776 D10 3.13622 0.00001 -0.00359 0.00408 0.00043 3.13664 D11 -3.11633 -0.00005 -0.00079 -0.00017 -0.00094 -3.11727 D12 -0.00484 -0.00004 -0.00501 0.00148 -0.00355 -0.00839 D13 -0.34419 -0.00004 -0.05482 -0.00096 -0.05589 -0.40008 D14 1.78372 0.00003 -0.05805 -0.00365 -0.06170 1.72202 D15 -2.49233 -0.00002 -0.05265 -0.00410 -0.05687 -2.54920 D16 2.82548 -0.00004 -0.05082 -0.00246 -0.05334 2.77214 D17 -1.32979 0.00003 -0.05405 -0.00515 -0.05915 -1.38895 D18 0.67734 -0.00002 -0.04864 -0.00560 -0.05432 0.62302 D19 0.47847 0.00005 0.07847 0.00008 0.07857 0.55703 D20 2.63305 0.00005 0.07830 0.00358 0.08193 2.71498 D21 -1.63655 0.00014 0.08375 0.00290 0.08660 -1.54995 D22 -1.63657 0.00014 0.08389 0.00287 0.08671 -1.54986 D23 0.51801 0.00014 0.08373 0.00638 0.09008 0.60809 D24 2.53160 0.00022 0.08918 0.00570 0.09474 2.62634 D25 2.63302 0.00005 0.07845 0.00355 0.08205 2.71508 D26 -1.49558 0.00005 0.07829 0.00706 0.08542 -1.41016 D27 0.51801 0.00014 0.08374 0.00638 0.09008 0.60809 D28 -0.34411 -0.00004 -0.05449 -0.00112 -0.05571 -0.39983 D29 2.82557 -0.00004 -0.05050 -0.00258 -0.05314 2.77243 D30 -2.49227 -0.00002 -0.05216 -0.00429 -0.05657 -2.54885 D31 0.67741 -0.00002 -0.04818 -0.00575 -0.05400 0.62341 D32 1.78379 0.00003 -0.05758 -0.00383 -0.06141 1.72238 D33 -1.32971 0.00003 -0.05359 -0.00529 -0.05884 -1.38855 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.128475 0.001800 NO RMS Displacement 0.039274 0.001200 NO Predicted change in Energy=-5.622701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323532 0.474263 0.129838 2 6 0 2.765072 0.473993 -0.129090 3 6 0 3.456586 1.624112 -0.148419 4 6 0 2.804331 2.948949 0.125602 5 6 0 1.284497 2.948846 -0.128576 6 6 0 0.632122 1.624453 0.147282 7 1 0 0.854209 -0.490291 0.306769 8 1 0 3.234287 -0.490883 -0.304563 9 1 0 4.527202 1.656902 -0.333083 10 1 0 3.003715 3.216687 1.186434 11 1 0 0.810454 3.744633 0.477897 12 1 0 -0.438541 1.657582 0.331619 13 1 0 1.085071 3.215222 -1.189733 14 1 0 3.278485 3.743893 -0.481875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464610 0.000000 3 C 2.439160 1.342140 0.000000 4 C 2.883897 2.488337 1.501904 0.000000 5 C 2.488346 2.883922 2.544265 1.540942 0.000000 6 C 1.342121 2.439142 2.839900 2.544259 1.501902 7 H 1.087167 2.184311 3.383824 3.957799 3.493185 8 H 2.184306 1.087169 2.132370 3.493186 3.957826 9 H 3.446220 2.132132 1.086920 2.201831 3.496581 10 H 3.385306 3.051217 2.126786 1.112116 2.180986 11 H 3.328621 3.858245 3.448318 2.175494 1.107160 12 H 2.132103 3.446197 3.924738 3.496612 2.201818 13 H 3.051392 3.385514 3.039745 2.181024 1.112107 14 H 3.858304 3.328707 2.153226 1.107151 2.175524 6 7 8 9 10 6 C 0.000000 7 H 2.132346 0.000000 8 H 3.383795 2.457335 0.000000 9 H 3.924723 4.302409 2.507074 0.000000 10 H 3.039655 4.374457 4.002788 2.657607 0.000000 11 H 2.153201 4.238607 4.942348 4.339416 2.364560 12 H 1.086921 2.507026 4.302359 5.010033 3.874357 13 H 2.126810 4.002955 4.374685 3.874336 3.054074 14 H 3.448347 4.942407 4.238716 2.436589 1.771073 11 12 13 14 11 H 0.000000 12 H 2.436631 0.000000 13 H 1.771068 2.657470 0.000000 14 H 2.648082 4.339441 2.364660 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271783 0.728147 -0.078372 2 6 0 1.271846 -0.728058 0.078309 3 6 0 0.121705 -1.419142 0.047997 4 6 0 -1.202921 -0.749113 -0.180353 5 6 0 -1.202992 0.749027 0.180315 6 6 0 0.121614 1.419139 -0.047893 7 1 0 2.236474 1.208713 -0.221068 8 1 0 2.236585 -1.208534 0.220990 9 1 0 0.088767 -2.500109 0.156717 10 1 0 -1.469871 -0.873213 -1.252798 11 1 0 -1.998322 1.264687 -0.391828 12 1 0 0.088633 2.500134 -0.156333 13 1 0 -1.470155 0.873180 1.252691 14 1 0 -1.998321 -1.264854 0.391604 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0826191 5.0063292 2.6435504 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8963040592 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002090 0.000005 -0.000068 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310477620723E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0016 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 0.000083102 -0.000056879 0.000095720 2 6 -0.000068690 -0.000039535 -0.000098860 3 6 -0.000009198 0.000262052 -0.000024860 4 6 -0.000188732 -0.000171574 0.000162532 5 6 0.000189000 -0.000167383 -0.000157469 6 6 -0.000006275 0.000279928 0.000022434 7 1 -0.000037662 -0.000017951 -0.000010196 8 1 0.000038127 -0.000015261 0.000010048 9 1 0.000016550 -0.000038221 0.000013150 10 1 0.000023875 -0.000036943 -0.000023553 11 1 -0.000060251 0.000038295 0.000053222 12 1 -0.000017504 -0.000036331 -0.000007610 13 1 -0.000021246 -0.000038490 0.000021349 14 1 0.000058904 0.000038292 -0.000055906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279928 RMS 0.000096577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147914 RMS 0.000041156 Search for a local minimum. Step number 17 out of a maximum of 81 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 12 15 16 17 DE= -6.87D-05 DEPred=-5.62D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 3.3234D-01 9.9588D-01 Trust test= 1.22D+00 RLast= 3.32D-01 DXMaxT set to 3.32D-01 ITU= 1 -1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.01048 0.01979 0.02042 0.02093 Eigenvalues --- 0.02137 0.02274 0.04516 0.04742 0.06648 Eigenvalues --- 0.06657 0.09905 0.10208 0.10350 0.12481 Eigenvalues --- 0.12581 0.15926 0.15992 0.16000 0.20942 Eigenvalues --- 0.21116 0.21999 0.33400 0.33703 0.33722 Eigenvalues --- 0.33723 0.35205 0.36113 0.37230 0.37230 Eigenvalues --- 0.40989 0.43279 0.43847 0.45603 0.48975 Eigenvalues --- 0.74353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.76671041D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93609 -0.06902 0.13292 Iteration 1 RMS(Cart)= 0.00619026 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76771 0.00000 0.00008 0.00006 0.00014 2.76785 R2 2.53624 0.00008 0.00030 0.00001 0.00032 2.53656 R3 2.05445 0.00003 0.00006 -0.00001 0.00005 2.05450 R4 2.53628 0.00006 0.00028 -0.00001 0.00027 2.53655 R5 2.05445 0.00003 0.00006 -0.00001 0.00005 2.05450 R6 2.83819 -0.00015 -0.00020 -0.00001 -0.00022 2.83797 R7 2.05398 0.00001 -0.00004 -0.00004 -0.00009 2.05390 R8 2.91196 -0.00011 -0.00025 -0.00018 -0.00044 2.91152 R9 2.10159 -0.00003 -0.00013 0.00002 -0.00011 2.10149 R10 2.09221 0.00008 0.00010 0.00010 0.00021 2.09242 R11 2.83818 -0.00015 -0.00020 -0.00001 -0.00022 2.83797 R12 2.09223 0.00008 0.00011 0.00010 0.00021 2.09244 R13 2.10158 -0.00003 -0.00013 0.00003 -0.00011 2.10147 R14 2.05398 0.00001 -0.00004 -0.00004 -0.00008 2.05390 A1 2.10540 -0.00003 -0.00040 0.00000 -0.00040 2.10500 A2 2.04149 0.00004 0.00040 0.00006 0.00046 2.04195 A3 2.13629 -0.00001 0.00000 -0.00005 -0.00006 2.13624 A4 2.10541 -0.00003 -0.00040 0.00000 -0.00040 2.10500 A5 2.04148 0.00004 0.00040 0.00006 0.00047 2.04194 A6 2.13630 -0.00001 0.00000 -0.00006 -0.00006 2.13624 A7 2.12883 -0.00001 -0.00112 -0.00005 -0.00119 2.12764 A8 2.13625 -0.00003 0.00029 -0.00025 0.00004 2.13629 A9 2.01768 0.00004 0.00081 0.00031 0.00112 2.01880 A10 1.98033 0.00003 -0.00182 0.00007 -0.00177 1.97856 A11 1.88445 -0.00001 0.00004 0.00001 0.00005 1.88450 A12 1.92545 -0.00005 0.00073 -0.00025 0.00049 1.92594 A13 1.91154 0.00002 0.00062 0.00001 0.00063 1.91217 A14 1.90916 0.00001 0.00015 0.00027 0.00042 1.90958 A15 1.84808 0.00001 0.00044 -0.00012 0.00032 1.84840 A16 1.98033 0.00003 -0.00182 0.00006 -0.00178 1.97855 A17 1.90911 0.00001 0.00014 0.00028 0.00043 1.90954 A18 1.91160 0.00002 0.00063 -0.00001 0.00063 1.91222 A19 1.92541 -0.00005 0.00072 -0.00023 0.00049 1.92590 A20 1.88450 -0.00001 0.00005 -0.00001 0.00005 1.88455 A21 1.84807 0.00001 0.00044 -0.00012 0.00032 1.84839 A22 2.12887 -0.00002 -0.00112 -0.00007 -0.00120 2.12767 A23 2.13623 -0.00003 0.00029 -0.00024 0.00006 2.13628 A24 2.01766 0.00004 0.00080 0.00031 0.00112 2.01879 D1 0.18061 0.00004 0.00521 0.00038 0.00559 0.18620 D2 -2.95772 0.00001 0.00528 -0.00056 0.00472 -2.95300 D3 -2.95785 0.00001 0.00526 -0.00051 0.00474 -2.95311 D4 0.18700 -0.00002 0.00533 -0.00145 0.00387 0.19087 D5 0.02750 -0.00002 -0.00011 -0.00027 -0.00038 0.02712 D6 3.13634 -0.00003 -0.00092 -0.00022 -0.00114 3.13520 D7 -3.11740 0.00001 -0.00016 0.00067 0.00051 -3.11688 D8 -0.00856 0.00000 -0.00096 0.00072 -0.00024 -0.00880 D9 0.02776 -0.00002 -0.00005 -0.00035 -0.00040 0.02736 D10 3.13664 -0.00003 -0.00086 -0.00033 -0.00119 3.13546 D11 -3.11727 0.00001 -0.00012 0.00064 0.00052 -3.11676 D12 -0.00839 0.00000 -0.00093 0.00066 -0.00027 -0.00866 D13 -0.40008 -0.00002 -0.00910 0.00019 -0.00891 -0.40899 D14 1.72202 0.00002 -0.00947 0.00025 -0.00922 1.71280 D15 -2.54920 -0.00001 -0.00853 -0.00002 -0.00855 -2.55775 D16 2.77214 -0.00001 -0.00833 0.00018 -0.00816 2.76398 D17 -1.38895 0.00003 -0.00871 0.00024 -0.00847 -1.39742 D18 0.62302 0.00000 -0.00777 -0.00003 -0.00780 0.61522 D19 0.55703 0.00006 0.01311 -0.00003 0.01308 0.57011 D20 2.71498 0.00002 0.01286 -0.00007 0.01278 2.72777 D21 -1.54995 0.00004 0.01382 -0.00006 0.01376 -1.53619 D22 -1.54986 0.00004 0.01385 -0.00009 0.01375 -1.53610 D23 0.60809 0.00000 0.01359 -0.00014 0.01346 0.62155 D24 2.62634 0.00002 0.01455 -0.00012 0.01443 2.64077 D25 2.71508 0.00002 0.01289 -0.00010 0.01278 2.72786 D26 -1.41016 -0.00003 0.01263 -0.00015 0.01248 -1.39768 D27 0.60809 0.00000 0.01359 -0.00013 0.01346 0.62155 D28 -0.39983 -0.00002 -0.00903 0.00011 -0.00892 -0.40875 D29 2.77243 -0.00002 -0.00827 0.00007 -0.00820 2.76423 D30 -2.54885 -0.00001 -0.00844 -0.00013 -0.00857 -2.55742 D31 0.62341 0.00000 -0.00768 -0.00017 -0.00785 0.61556 D32 1.72238 0.00001 -0.00938 0.00014 -0.00924 1.71313 D33 -1.38855 0.00002 -0.00862 0.00010 -0.00852 -1.39707 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.020442 0.001800 NO RMS Displacement 0.006195 0.001200 NO Predicted change in Energy=-1.911784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324043 0.475216 0.132826 2 6 0 2.764568 0.474948 -0.132094 3 6 0 3.456199 1.625173 -0.151013 4 6 0 2.803607 2.948426 0.129153 5 6 0 1.285215 2.948325 -0.132130 6 6 0 0.632496 1.625526 0.149876 7 1 0 0.855343 -0.488958 0.313604 8 1 0 3.233174 -0.489544 -0.311413 9 1 0 4.526196 1.658324 -0.338904 10 1 0 2.998359 3.208776 1.192622 11 1 0 0.808699 3.748279 0.467080 12 1 0 -0.437544 1.659031 0.337485 13 1 0 1.090429 3.207303 -1.195918 14 1 0 3.280236 3.747538 -0.471072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464682 0.000000 3 C 2.439068 1.342284 0.000000 4 C 2.881994 2.487542 1.501788 0.000000 5 C 2.487564 2.882026 2.542490 1.540709 0.000000 6 C 1.342289 2.439070 2.839688 2.542482 1.501787 7 H 1.087195 2.184697 3.383766 3.955422 3.492619 8 H 2.184695 1.087195 2.132486 3.492601 3.955455 9 H 3.446166 2.132248 1.086875 2.202442 3.494398 10 H 3.376218 3.046858 2.126681 1.112060 2.181207 11 H 3.330202 3.859938 3.449475 2.175689 1.107270 12 H 2.132251 3.446168 3.924412 3.494424 2.202433 13 H 3.047036 3.376421 3.031802 2.181240 1.112050 14 H 3.859984 3.330265 2.153563 1.107260 2.175714 6 7 8 9 10 6 C 0.000000 7 H 2.132490 0.000000 8 H 3.383760 2.458602 0.000000 9 H 3.924395 4.302528 2.507189 0.000000 10 H 3.031716 4.363304 3.999353 2.661533 0.000000 11 H 2.153542 4.240272 4.944014 4.340197 2.368984 12 H 1.086879 2.507187 4.302512 5.009612 3.865022 13 H 2.126706 3.999533 4.363528 3.865010 3.057011 14 H 3.449498 4.944060 4.240350 2.436124 1.771326 11 12 13 14 11 H 0.000000 12 H 2.436159 0.000000 13 H 1.771324 2.661422 0.000000 14 H 2.643601 4.340220 2.369074 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271067 0.728129 -0.080509 2 6 0 1.271334 -0.727682 0.080454 3 6 0 0.121188 -1.418983 0.048887 4 6 0 -1.201946 -0.748092 -0.184751 5 6 0 -1.202240 0.747661 0.184717 6 6 0 0.120678 1.419025 -0.048788 7 1 0 2.235311 1.208661 -0.226506 8 1 0 2.235757 -1.207860 0.226430 9 1 0 0.088043 -2.499700 0.159559 10 1 0 -1.461491 -0.866120 -1.259639 11 1 0 -2.001818 1.265846 -0.379380 12 1 0 0.087167 2.499759 -0.159225 13 1 0 -1.462023 0.865658 1.259540 14 1 0 -2.001434 -1.266591 0.379166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832410 5.0089035 2.6463980 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9118831219 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000350 0.000000 -0.000072 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461746454E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0016 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 -0.000031065 -0.000000736 -0.000010411 2 6 0.000027685 -0.000005990 0.000008033 3 6 0.000008818 0.000000276 0.000003576 4 6 -0.000064997 0.000000627 0.000003747 5 6 0.000064631 0.000002040 0.000001783 6 6 -0.000008266 -0.000005617 -0.000004572 7 1 0.000009272 0.000002565 -0.000000478 8 1 -0.000009388 0.000002043 -0.000000114 9 1 -0.000004235 -0.000004078 -0.000006262 10 1 0.000000750 0.000005061 -0.000003071 11 1 -0.000012641 0.000001913 0.000003575 12 1 0.000006303 -0.000004134 0.000010046 13 1 0.000001311 0.000003507 0.000000775 14 1 0.000011821 0.000002526 -0.000006626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064997 RMS 0.000016482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042095 RMS 0.000006878 Search for a local minimum. Step number 18 out of a maximum of 81 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 12 15 16 17 18 DE= -1.59D-06 DEPred=-1.91D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 5.5893D-01 1.5265D-01 Trust test= 8.30D-01 RLast= 5.09D-02 DXMaxT set to 3.32D-01 ITU= 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.01015 0.02019 0.02042 0.02093 Eigenvalues --- 0.02138 0.02357 0.04540 0.04750 0.06650 Eigenvalues --- 0.06651 0.09986 0.10194 0.10218 0.12416 Eigenvalues --- 0.12568 0.15890 0.15992 0.16000 0.20913 Eigenvalues --- 0.21079 0.21999 0.33372 0.33722 0.33722 Eigenvalues --- 0.33774 0.35096 0.36129 0.37230 0.37230 Eigenvalues --- 0.40980 0.43285 0.44754 0.45608 0.48793 Eigenvalues --- 0.74476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-6.48294678D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00017 0.01383 -0.00447 -0.00954 Iteration 1 RMS(Cart)= 0.00007916 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76785 0.00001 0.00000 0.00003 0.00003 2.76787 R2 2.53656 -0.00001 0.00000 -0.00001 -0.00001 2.53655 R3 2.05450 -0.00001 0.00000 -0.00002 -0.00002 2.05448 R4 2.53655 0.00000 0.00000 0.00001 0.00000 2.53655 R5 2.05450 -0.00001 0.00000 -0.00001 -0.00002 2.05448 R6 2.83797 0.00001 0.00002 0.00000 0.00003 2.83799 R7 2.05390 0.00000 -0.00001 0.00000 -0.00001 2.05389 R8 2.91152 -0.00004 0.00001 -0.00010 -0.00009 2.91143 R9 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R10 2.09242 0.00001 0.00001 0.00002 0.00004 2.09245 R11 2.83797 0.00001 0.00002 0.00001 0.00003 2.83799 R12 2.09244 0.00001 0.00001 0.00002 0.00003 2.09247 R13 2.10147 0.00000 0.00000 -0.00001 0.00000 2.10147 R14 2.05390 0.00000 -0.00001 -0.00001 -0.00001 2.05389 A1 2.10500 0.00000 0.00001 -0.00001 0.00000 2.10500 A2 2.04195 -0.00001 0.00000 -0.00004 -0.00004 2.04190 A3 2.13624 0.00001 -0.00001 0.00005 0.00004 2.13628 A4 2.10500 0.00000 0.00001 -0.00001 0.00000 2.10500 A5 2.04194 -0.00001 0.00000 -0.00004 -0.00004 2.04190 A6 2.13624 0.00001 -0.00001 0.00005 0.00005 2.13628 A7 2.12764 0.00000 0.00002 -0.00001 0.00001 2.12765 A8 2.13629 0.00000 -0.00003 -0.00002 -0.00004 2.13625 A9 2.01880 0.00001 0.00001 0.00002 0.00003 2.01884 A10 1.97856 0.00000 0.00003 0.00000 0.00003 1.97858 A11 1.88450 0.00000 -0.00002 0.00004 0.00003 1.88453 A12 1.92594 -0.00001 0.00001 -0.00010 -0.00008 1.92586 A13 1.91217 0.00000 -0.00003 0.00004 0.00002 1.91219 A14 1.90958 0.00000 0.00001 0.00002 0.00004 1.90962 A15 1.84840 0.00000 -0.00001 -0.00001 -0.00003 1.84837 A16 1.97855 0.00001 0.00003 0.00001 0.00003 1.97858 A17 1.90954 0.00000 0.00001 0.00003 0.00005 1.90959 A18 1.91222 0.00000 -0.00003 0.00003 0.00000 1.91223 A19 1.92590 -0.00001 0.00001 -0.00009 -0.00007 1.92583 A20 1.88455 0.00000 -0.00002 0.00003 0.00001 1.88456 A21 1.84839 0.00000 -0.00001 -0.00001 -0.00002 1.84837 A22 2.12767 0.00000 0.00002 -0.00001 0.00001 2.12767 A23 2.13628 0.00000 -0.00003 -0.00001 -0.00004 2.13624 A24 2.01879 0.00001 0.00001 0.00003 0.00004 2.01882 D1 0.18620 -0.00001 -0.00012 -0.00006 -0.00018 0.18602 D2 -2.95300 0.00000 -0.00009 0.00004 -0.00005 -2.95305 D3 -2.95311 0.00000 -0.00009 0.00007 -0.00002 -2.95313 D4 0.19087 0.00000 -0.00006 0.00017 0.00011 0.19099 D5 0.02712 0.00000 0.00004 0.00009 0.00012 0.02724 D6 3.13520 0.00000 0.00007 0.00019 0.00026 3.13546 D7 -3.11688 0.00000 0.00000 -0.00005 -0.00004 -3.11693 D8 -0.00880 0.00000 0.00003 0.00005 0.00009 -0.00871 D9 0.02736 0.00000 0.00003 0.00002 0.00006 0.02742 D10 3.13546 0.00000 0.00007 0.00012 0.00019 3.13565 D11 -3.11676 0.00000 0.00000 -0.00008 -0.00008 -3.11684 D12 -0.00866 0.00000 0.00003 0.00002 0.00005 -0.00861 D13 -0.40899 0.00000 0.00012 -0.00004 0.00009 -0.40890 D14 1.71280 0.00000 0.00010 0.00005 0.00014 1.71294 D15 -2.55775 0.00000 0.00008 0.00000 0.00008 -2.55767 D16 2.76398 0.00000 0.00009 -0.00013 -0.00004 2.76395 D17 -1.39742 0.00000 0.00007 -0.00005 0.00002 -1.39740 D18 0.61522 -0.00001 0.00004 -0.00009 -0.00004 0.61518 D19 0.57011 0.00000 -0.00020 0.00007 -0.00013 0.56999 D20 2.72777 0.00000 -0.00015 -0.00001 -0.00016 2.72760 D21 -1.53619 0.00000 -0.00017 0.00001 -0.00016 -1.53636 D22 -1.53610 0.00000 -0.00017 -0.00001 -0.00019 -1.53629 D23 0.62155 0.00000 -0.00012 -0.00010 -0.00023 0.62132 D24 2.64077 0.00000 -0.00015 -0.00008 -0.00023 2.64055 D25 2.72786 0.00000 -0.00015 -0.00004 -0.00019 2.72767 D26 -1.39768 0.00000 -0.00010 -0.00012 -0.00022 -1.39790 D27 0.62155 0.00000 -0.00012 -0.00010 -0.00023 0.62132 D28 -0.40875 0.00000 0.00012 -0.00010 0.00002 -0.40873 D29 2.76423 0.00000 0.00009 -0.00020 -0.00010 2.76413 D30 -2.55742 -0.00001 0.00007 -0.00008 -0.00001 -2.55743 D31 0.61556 -0.00001 0.00004 -0.00018 -0.00013 0.61543 D32 1.71313 0.00000 0.00009 -0.00004 0.00005 1.71318 D33 -1.39707 0.00000 0.00006 -0.00013 -0.00007 -1.39715 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.008809D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5407 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6076 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.995 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3973 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6078 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9948 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3973 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4007 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3629 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9741 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3482 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5592 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4109 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9053 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3624 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4084 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5624 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.346 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9766 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9051 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9064 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4001 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6679 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6685 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.1944 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2008 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.9362 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5536 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6339 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.5843 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.5039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5676 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6485 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5771 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4961 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.4332 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.1363 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5482 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3645 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0661 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.2494 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6651 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2895 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0174 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.0123 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.6121 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.3052 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2947 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.0809 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.6122 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.4195 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3787 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5292 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.2691 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.1553 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324043 0.475216 0.132826 2 6 0 2.764568 0.474948 -0.132094 3 6 0 3.456199 1.625173 -0.151013 4 6 0 2.803607 2.948426 0.129153 5 6 0 1.285215 2.948325 -0.132130 6 6 0 0.632496 1.625526 0.149876 7 1 0 0.855343 -0.488958 0.313604 8 1 0 3.233174 -0.489544 -0.311413 9 1 0 4.526196 1.658324 -0.338904 10 1 0 2.998359 3.208776 1.192622 11 1 0 0.808699 3.748279 0.467080 12 1 0 -0.437544 1.659031 0.337485 13 1 0 1.090429 3.207303 -1.195918 14 1 0 3.280236 3.747538 -0.471072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464682 0.000000 3 C 2.439068 1.342284 0.000000 4 C 2.881994 2.487542 1.501788 0.000000 5 C 2.487564 2.882026 2.542490 1.540709 0.000000 6 C 1.342289 2.439070 2.839688 2.542482 1.501787 7 H 1.087195 2.184697 3.383766 3.955422 3.492619 8 H 2.184695 1.087195 2.132486 3.492601 3.955455 9 H 3.446166 2.132248 1.086875 2.202442 3.494398 10 H 3.376218 3.046858 2.126681 1.112060 2.181207 11 H 3.330202 3.859938 3.449475 2.175689 1.107270 12 H 2.132251 3.446168 3.924412 3.494424 2.202433 13 H 3.047036 3.376421 3.031802 2.181240 1.112050 14 H 3.859984 3.330265 2.153563 1.107260 2.175714 6 7 8 9 10 6 C 0.000000 7 H 2.132490 0.000000 8 H 3.383760 2.458602 0.000000 9 H 3.924395 4.302528 2.507189 0.000000 10 H 3.031716 4.363304 3.999353 2.661533 0.000000 11 H 2.153542 4.240272 4.944014 4.340197 2.368984 12 H 1.086879 2.507187 4.302512 5.009612 3.865022 13 H 2.126706 3.999533 4.363528 3.865010 3.057011 14 H 3.449498 4.944060 4.240350 2.436124 1.771326 11 12 13 14 11 H 0.000000 12 H 2.436159 0.000000 13 H 1.771324 2.661422 0.000000 14 H 2.643601 4.340220 2.369074 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271067 0.728129 -0.080509 2 6 0 1.271334 -0.727682 0.080454 3 6 0 0.121188 -1.418983 0.048887 4 6 0 -1.201946 -0.748092 -0.184751 5 6 0 -1.202240 0.747661 0.184717 6 6 0 0.120678 1.419025 -0.048788 7 1 0 2.235311 1.208661 -0.226506 8 1 0 2.235757 -1.207860 0.226430 9 1 0 0.088043 -2.499700 0.159559 10 1 0 -1.461491 -0.866120 -1.259639 11 1 0 -2.001818 1.265846 -0.379380 12 1 0 0.087167 2.499759 -0.159225 13 1 0 -1.462023 0.865658 1.259540 14 1 0 -2.001434 -1.266591 0.379166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832410 5.0089035 2.6463980 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95090 -0.94715 -0.79634 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60669 -0.55674 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46498 -0.42933 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14673 0.15499 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95090 -0.94715 -0.79634 -0.75833 1 1 C 1S 0.34933 0.41086 0.26885 0.28005 -0.21036 2 1PX -0.12157 0.01930 -0.11021 0.00444 -0.23643 3 1PY -0.04472 -0.07128 0.18264 0.17509 0.24202 4 1PZ 0.01270 0.00812 -0.00241 -0.02985 -0.01009 5 2 C 1S 0.34934 0.41103 -0.26859 -0.28005 -0.21037 6 1PX -0.12159 0.01921 0.11016 -0.00450 -0.23634 7 1PY 0.04467 0.07118 0.18273 0.17510 -0.24210 8 1PZ -0.01268 -0.00811 -0.00243 -0.02987 0.01012 9 3 C 1S 0.36471 0.07086 -0.47013 -0.02810 0.36307 10 1PX 0.00565 0.23049 -0.03370 -0.31089 -0.01523 11 1PY 0.12125 0.02929 -0.00387 -0.01224 -0.14839 12 1PZ -0.01142 0.01591 0.00728 -0.04998 0.01075 13 4 C 1S 0.37220 -0.39225 -0.22994 0.36239 -0.14254 14 1PX 0.08400 0.07812 -0.08287 -0.03387 0.18522 15 1PY 0.05425 -0.07259 0.14030 -0.19048 -0.16072 16 1PZ 0.02387 -0.01453 -0.00013 -0.05622 0.00518 17 5 C 1S 0.37220 -0.39240 0.22970 -0.36237 -0.14256 18 1PX 0.08402 0.07803 0.08286 0.03394 0.18517 19 1PY -0.05422 0.07253 0.14038 -0.19048 0.16078 20 1PZ -0.02387 0.01454 -0.00011 -0.05622 -0.00515 21 6 C 1S 0.36471 0.07056 0.47018 0.02808 0.36307 22 1PX 0.00569 0.23048 0.03384 0.31089 -0.01527 23 1PY -0.12125 -0.02920 -0.00388 -0.01214 0.14838 24 1PZ 0.01140 -0.01592 0.00726 -0.04998 -0.01073 25 7 H 1S 0.10393 0.18164 0.11472 0.17473 -0.15797 26 8 H 1S 0.10394 0.18172 -0.11460 -0.17473 -0.15798 27 9 H 1S 0.11484 0.01537 -0.21441 -0.00147 0.25550 28 10 H 1S 0.14657 -0.17426 -0.10011 0.20732 -0.08264 29 11 H 1S 0.13629 -0.19309 0.10717 -0.21090 -0.09713 30 12 H 1S 0.11484 0.01523 0.21442 0.00145 0.25550 31 13 H 1S 0.14656 -0.17433 0.10000 -0.20733 -0.08264 32 14 H 1S 0.13629 -0.19302 -0.10729 0.21092 -0.09712 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60669 -0.55674 -0.53173 -0.51211 1 1 C 1S -0.04096 0.20921 -0.11561 -0.00196 -0.03966 2 1PX -0.32149 0.14078 -0.16126 -0.22077 0.29776 3 1PY -0.18853 0.10376 -0.03923 0.33080 0.01690 4 1PZ 0.03528 0.02565 0.15478 -0.04162 -0.04525 5 2 C 1S -0.04092 -0.20921 0.11561 -0.00195 0.03966 6 1PX -0.32154 -0.14088 0.16129 -0.22056 -0.29784 7 1PY 0.18839 0.10378 -0.03906 -0.33088 0.01669 8 1PZ -0.03529 0.02566 0.15474 0.04172 -0.04526 9 3 C 1S -0.03063 0.20396 -0.12601 -0.02745 0.06116 10 1PX -0.01835 -0.12286 -0.03436 0.40122 0.02327 11 1PY 0.34723 -0.17811 0.07049 0.04393 0.46613 12 1PZ -0.03093 0.10277 0.16515 0.07999 -0.03261 13 4 C 1S -0.01648 -0.15887 0.09262 0.00264 0.04648 14 1PX 0.23733 0.13181 -0.17397 -0.28024 0.16773 15 1PY 0.14474 -0.01445 -0.13004 0.28173 -0.01800 16 1PZ 0.01264 0.31016 0.38943 0.05209 0.11707 17 5 C 1S -0.01650 0.15888 -0.09261 0.00264 -0.04648 18 1PX 0.23739 -0.13179 0.17403 -0.28007 -0.16781 19 1PY -0.14464 -0.01454 -0.12995 -0.28185 -0.01808 20 1PZ -0.01272 0.31013 0.38948 -0.05207 0.11717 21 6 C 1S -0.03059 -0.20397 0.12601 -0.02742 -0.06118 22 1PX -0.01826 0.12290 0.03426 0.40125 -0.02331 23 1PY -0.34721 -0.17816 0.07047 -0.04387 0.46611 24 1PZ 0.03086 0.10272 0.16521 -0.07996 -0.03248 25 7 H 1S -0.26174 0.21542 -0.18713 -0.03750 0.18066 26 8 H 1S -0.26170 -0.21548 0.18711 -0.03743 -0.18067 27 9 H 1S -0.24145 0.23254 -0.10337 -0.05358 -0.31627 28 10 H 1S -0.06579 -0.29265 -0.17933 -0.00796 -0.08662 29 11 H 1S -0.16301 0.02864 -0.31712 0.07136 0.01691 30 12 H 1S -0.24140 -0.23259 0.10337 -0.05364 0.31624 31 13 H 1S -0.06588 0.29263 0.17933 -0.00794 0.08672 32 14 H 1S -0.16304 -0.02869 0.31708 0.07141 -0.01693 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46498 -0.42933 -0.41361 -0.41196 1 1 C 1S -0.06573 0.00480 -0.03304 0.01171 0.01105 2 1PX 0.23772 0.01037 -0.29559 -0.02697 0.07509 3 1PY 0.27303 -0.14392 0.01442 -0.32659 0.06762 4 1PZ -0.05062 -0.08855 0.02191 0.06335 0.54100 5 2 C 1S -0.06573 0.00483 0.03304 0.01163 -0.01116 6 1PX 0.23781 0.01023 0.29559 -0.02763 -0.07488 7 1PY -0.27294 0.14393 0.01455 0.32705 0.06531 8 1PZ 0.05063 0.08857 0.02188 -0.05955 0.54143 9 3 C 1S 0.01138 0.02650 0.02611 -0.00299 0.02374 10 1PX -0.09258 -0.09913 -0.36447 0.05660 -0.03226 11 1PY 0.03140 -0.03971 0.08580 -0.30971 0.05863 12 1PZ 0.00188 0.22099 -0.07283 -0.00148 0.37222 13 4 C 1S 0.08631 0.00604 0.01228 -0.00228 0.01454 14 1PX 0.30831 -0.02530 0.38985 -0.05527 0.04399 15 1PY 0.36754 0.09160 -0.02975 0.38153 0.04275 16 1PZ 0.04516 0.48283 0.01733 -0.11187 -0.15204 17 5 C 1S 0.08630 0.00602 -0.01228 -0.00239 -0.01452 18 1PX 0.30844 -0.02523 -0.38984 -0.05545 -0.04360 19 1PY -0.36743 -0.09162 -0.02990 -0.38123 0.04547 20 1PZ -0.04511 -0.48282 0.01726 0.11075 -0.15279 21 6 C 1S 0.01138 0.02649 -0.02611 -0.00315 -0.02372 22 1PX -0.09256 -0.09917 0.36443 0.05671 0.03185 23 1PY -0.03140 0.03986 0.08595 0.31013 0.05638 24 1PZ -0.00186 -0.22095 -0.07283 0.00419 0.37222 25 7 H 1S 0.22446 -0.02980 -0.24247 -0.14794 0.02818 26 8 H 1S 0.22445 -0.02985 0.24247 -0.14814 -0.02713 27 9 H 1S -0.01835 0.07101 -0.05368 0.27225 -0.00171 28 10 H 1S -0.07113 -0.36245 -0.07742 0.06787 0.11877 29 11 H 1S -0.23868 0.17573 0.20898 -0.16622 0.10664 30 12 H 1S -0.01833 0.07111 0.05370 0.27225 -0.00022 31 13 H 1S -0.07115 -0.36244 0.07741 0.06699 -0.11921 32 14 H 1S -0.23869 0.17572 -0.20898 -0.16699 -0.10545 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14673 0.15499 1 1 C 1S -0.00153 -0.00101 0.00034 -0.04291 0.01228 2 1PX 0.03039 -0.04216 -0.05701 -0.01195 0.11583 3 1PY 0.04751 -0.04453 -0.05951 0.20435 -0.01872 4 1PZ 0.41935 -0.41480 -0.54849 -0.00409 -0.02019 5 2 C 1S -0.00153 0.00101 0.00030 0.04292 0.01228 6 1PX 0.03037 0.04215 -0.05699 0.01186 0.11582 7 1PY -0.04753 -0.04455 0.05948 0.20435 0.01876 8 1PZ -0.41935 -0.41480 0.54850 -0.00404 0.02018 9 3 C 1S 0.01014 -0.00172 -0.00830 0.08855 -0.18850 10 1PX 0.04702 -0.06789 0.02724 -0.11916 0.39929 11 1PY -0.04310 0.05687 -0.04895 0.16462 -0.15503 12 1PZ -0.50395 0.54965 -0.42511 -0.07054 0.04846 13 4 C 1S 0.01283 0.02399 0.00913 0.11232 0.13871 14 1PX -0.01436 0.00085 -0.00353 -0.12483 0.41386 15 1PY 0.04026 0.04864 0.01997 0.57438 -0.12551 16 1PZ 0.16648 -0.01307 0.00301 0.07703 0.07870 17 5 C 1S 0.01285 -0.02400 0.00914 -0.11231 0.13871 18 1PX -0.01432 -0.00088 -0.00355 0.12461 0.41383 19 1PY -0.04028 0.04866 -0.02004 0.57443 0.12566 20 1PZ -0.16649 -0.01306 -0.00301 0.07702 -0.07862 21 6 C 1S 0.01013 0.00172 -0.00830 -0.08856 -0.18850 22 1PX 0.04702 0.06788 0.02722 0.11910 0.39924 23 1PY 0.04300 0.05678 0.04886 0.16469 0.15518 24 1PZ 0.50396 0.54966 0.42512 -0.07044 -0.04845 25 7 H 1S -0.01079 -0.01362 0.01831 -0.07487 -0.16279 26 8 H 1S -0.01082 0.01364 0.01831 0.07487 -0.16279 27 9 H 1S -0.00315 0.00763 0.00706 0.15718 0.00690 28 10 H 1S -0.15995 0.08549 -0.07690 0.01987 0.06993 29 11 H 1S 0.08608 0.05961 0.04041 -0.08587 0.14289 30 12 H 1S -0.00316 -0.00762 0.00710 -0.15719 0.00690 31 13 H 1S -0.15995 -0.08549 -0.07690 -0.01988 0.06992 32 14 H 1S 0.08606 -0.05958 0.04039 0.08587 0.14287 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18074 0.20115 0.21097 0.21259 1 1 C 1S -0.18615 -0.15566 -0.06294 -0.16947 -0.04989 2 1PX 0.05138 -0.11396 0.06033 0.32014 -0.29405 3 1PY 0.35338 0.42369 0.02572 -0.10208 -0.00522 4 1PZ -0.05439 -0.03672 0.01402 -0.01540 0.05766 5 2 C 1S 0.18614 0.15566 0.06298 -0.16947 -0.04994 6 1PX -0.05151 0.11380 -0.06040 0.32010 -0.29403 7 1PY 0.35337 0.42373 0.02568 0.10217 0.00511 8 1PZ -0.05439 -0.03674 0.01402 0.01538 -0.05763 9 3 C 1S 0.10628 -0.13958 0.01499 0.23462 -0.28221 10 1PX -0.18776 0.33434 -0.09114 0.13805 -0.07015 11 1PY 0.14820 0.02677 -0.02010 0.30084 0.07571 12 1PZ -0.00224 0.02532 -0.07177 0.00348 0.01947 13 4 C 1S -0.25634 0.10138 -0.04419 -0.14672 -0.05439 14 1PX -0.26881 0.26745 -0.21440 0.00378 0.16341 15 1PY -0.24298 -0.10139 -0.07823 0.12503 0.05895 16 1PZ -0.20685 0.11174 0.38268 -0.21956 -0.18885 17 5 C 1S 0.25634 -0.10138 0.04417 -0.14676 -0.05440 18 1PX 0.26895 -0.26743 0.21438 0.00381 0.16339 19 1PY -0.24290 -0.10149 -0.07816 -0.12500 -0.05888 20 1PZ -0.20676 0.11170 0.38272 0.21963 0.18888 21 6 C 1S -0.10628 0.13959 -0.01500 0.23465 -0.28224 22 1PX 0.18772 -0.33434 0.09109 0.13816 -0.07017 23 1PY 0.14826 0.02666 -0.02000 -0.30079 -0.07573 24 1PZ -0.00222 0.02535 -0.07179 -0.00355 -0.01950 25 7 H 1S -0.08298 0.04915 -0.01335 -0.10612 0.29885 26 8 H 1S 0.08298 -0.04915 0.01337 -0.10613 0.29886 27 9 H 1S 0.06692 0.17830 -0.02594 0.10649 0.27640 28 10 H 1S -0.12324 0.10256 0.37284 -0.10139 -0.10961 29 11 H 1S -0.00346 -0.00060 0.37029 0.27432 0.26549 30 12 H 1S -0.06690 -0.17831 0.02589 0.10647 0.27641 31 13 H 1S 0.12321 -0.10256 -0.37282 -0.10141 -0.10960 32 14 H 1S 0.00350 0.00061 -0.37027 0.27425 0.26550 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22949 0.23262 0.23621 1 1 C 1S 0.37810 -0.15442 0.11206 0.27851 0.00558 2 1PX -0.07957 0.01408 0.09917 0.12311 0.15770 3 1PY 0.13414 -0.08536 0.10594 -0.07881 -0.15187 4 1PZ -0.01049 -0.01382 -0.01883 -0.00102 0.00741 5 2 C 1S -0.37804 -0.15445 0.11219 -0.27850 -0.00563 6 1PX 0.07957 0.01405 0.09923 -0.12305 -0.15765 7 1PY 0.13413 0.08548 -0.10589 -0.07888 -0.15189 8 1PZ -0.01053 0.01381 0.01884 -0.00101 0.00743 9 3 C 1S 0.30308 -0.04347 -0.20079 -0.14088 -0.21773 10 1PX 0.20348 0.09270 0.01846 0.11655 -0.13164 11 1PY 0.04724 0.24788 0.23494 0.25061 0.15894 12 1PZ 0.01213 -0.06659 -0.01297 -0.01620 -0.02863 13 4 C 1S -0.18531 -0.14349 0.24012 0.19562 -0.32684 14 1PX 0.03037 -0.02045 -0.12235 -0.10544 0.17986 15 1PY -0.01207 -0.02740 -0.14491 -0.11483 -0.01858 16 1PZ 0.03915 0.35386 -0.05730 -0.02113 0.04390 17 5 C 1S 0.18537 -0.14338 0.24015 -0.19559 0.32687 18 1PX -0.03039 -0.02043 -0.12242 0.10544 -0.17987 19 1PY -0.01208 0.02740 0.14490 -0.11474 -0.01862 20 1PZ 0.03927 -0.35383 0.05732 -0.02121 0.04388 21 6 C 1S -0.30305 -0.04361 -0.20080 0.14080 0.21773 22 1PX -0.20352 0.09276 0.01860 -0.11662 0.13162 23 1PY 0.04721 -0.24796 -0.23503 0.25045 0.15897 24 1PZ 0.01211 0.06654 0.01293 -0.01613 -0.02861 25 7 H 1S -0.28655 0.13026 -0.20188 -0.26096 -0.06255 26 8 H 1S 0.28644 0.13034 -0.20198 0.26092 0.06260 27 9 H 1S -0.18391 0.25493 0.34782 0.31002 0.26520 28 10 H 1S 0.16674 0.38850 -0.22259 -0.16961 0.26732 29 11 H 1S -0.12772 -0.11059 -0.24838 0.22058 -0.27203 30 12 H 1S 0.18384 0.25511 0.34790 -0.30986 -0.26519 31 13 H 1S -0.16690 0.38839 -0.22267 0.16966 -0.26734 32 14 H 1S 0.12774 -0.11051 -0.24837 -0.22070 0.27202 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06510 -0.30144 2 1PX -0.43903 -0.05459 3 1PY -0.15055 -0.22855 4 1PZ 0.04797 0.03596 5 2 C 1S -0.06482 -0.30152 6 1PX 0.43915 -0.05422 7 1PY -0.15061 0.22840 8 1PZ 0.04799 -0.03593 9 3 C 1S 0.13319 0.12260 10 1PX 0.07103 0.26154 11 1PY 0.30252 -0.01020 12 1PZ -0.02415 0.03581 13 4 C 1S -0.09471 0.23923 14 1PX -0.11202 -0.07301 15 1PY -0.04846 -0.13449 16 1PZ -0.00101 -0.04975 17 5 C 1S 0.09445 0.23928 18 1PX 0.11210 -0.07292 19 1PY -0.04855 0.13441 20 1PZ -0.00110 0.04975 21 6 C 1S -0.13331 0.12244 22 1PX -0.07138 0.26144 23 1PY 0.30245 0.01059 24 1PZ -0.02405 -0.03584 25 7 H 1S 0.33650 0.32089 26 8 H 1S -0.33681 0.32056 27 9 H 1S 0.15640 -0.08206 28 10 H 1S 0.03269 -0.19183 29 11 H 1S 0.02016 -0.19580 30 12 H 1S -0.15629 -0.08219 31 13 H 1S -0.03244 -0.19185 32 14 H 1S -0.01999 -0.19588 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06271 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ -0.00590 -0.00722 0.00241 1.02859 5 2 C 1S 0.26154 -0.01136 -0.47044 0.05191 1.10378 6 1PX -0.01153 0.08344 0.00201 -0.00492 0.06272 7 1PY 0.47043 -0.00173 -0.66739 0.10342 -0.02538 8 1PZ -0.05194 0.00489 0.10346 0.25521 0.00589 9 3 C 1S 0.00145 0.00692 0.00457 0.00218 0.32143 10 1PX -0.00210 0.00874 0.01903 -0.00817 0.42632 11 1PY -0.01014 -0.00912 0.01603 -0.00568 0.27215 12 1PZ 0.00253 0.01096 -0.00030 -0.00942 0.00976 13 4 C 1S -0.02508 0.01516 0.01626 0.01729 0.00014 14 1PX -0.02166 0.00152 0.02823 -0.00121 -0.00919 15 1PY -0.00860 0.01959 -0.01547 0.03515 -0.00282 16 1PZ -0.00872 0.00559 0.00469 -0.00232 0.00258 17 5 C 1S 0.00014 0.01143 0.00315 -0.00679 -0.02508 18 1PX -0.00919 0.02708 -0.01492 -0.01046 -0.02167 19 1PY 0.00282 0.01785 0.00774 0.00041 0.00859 20 1PZ -0.00258 -0.00972 -0.00804 -0.06769 0.00872 21 6 C 1S 0.32143 -0.44513 0.25142 0.00878 0.00145 22 1PX 0.42641 -0.40265 0.33509 0.09378 -0.00210 23 1PY -0.27201 0.33569 -0.06069 0.08009 0.01014 24 1PZ -0.00983 0.09529 0.07989 0.93345 -0.00253 25 7 H 1S 0.57197 0.70715 0.35437 -0.10616 -0.01845 26 8 H 1S -0.01845 0.00235 0.02391 0.00363 0.57197 27 9 H 1S 0.04852 -0.00217 -0.07672 0.01203 -0.01902 28 10 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.01125 29 11 H 1S 0.03141 -0.02962 0.02997 0.06741 0.00739 30 12 H 1S -0.01902 0.01911 -0.00717 -0.00102 0.04852 31 13 H 1S 0.01126 -0.02345 -0.00252 -0.10672 0.00326 32 14 H 1S 0.00739 -0.00416 -0.00365 -0.00822 0.03142 6 7 8 9 10 6 1PX 1.04218 7 1PY -0.03099 0.99235 8 1PZ 0.00723 0.00241 1.02859 9 3 C 1S -0.44504 -0.25158 -0.00873 1.11355 10 1PX -0.40242 -0.33522 -0.09372 -0.01195 0.97399 11 1PY -0.33581 -0.06090 0.08025 -0.06107 0.00701 12 1PZ -0.09519 0.07996 0.93344 0.00693 0.00202 13 4 C 1S 0.01143 -0.00315 0.00679 0.23053 -0.37065 14 1PX 0.02708 0.01493 0.01045 0.43379 -0.53494 15 1PY -0.01784 0.00774 0.00040 -0.19607 0.29313 16 1PZ 0.00972 -0.00804 -0.06768 0.08581 -0.13172 17 5 C 1S 0.01516 -0.01626 -0.01730 0.00131 -0.00096 18 1PX 0.00154 -0.02822 0.00120 -0.00704 0.01102 19 1PY -0.01959 -0.01548 0.03519 0.00397 -0.01419 20 1PZ -0.00559 0.00468 -0.00231 -0.00650 0.00096 21 6 C 1S 0.00692 -0.00457 -0.00218 -0.02367 0.00798 22 1PX 0.00874 -0.01903 0.00817 0.00797 -0.01987 23 1PY 0.00912 0.01603 -0.00569 0.01734 -0.00260 24 1PZ -0.01096 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H 1S -0.01049 0.03094 0.00193 -0.05991 -0.01302 28 10 H 1S -0.81974 0.00096 0.00279 0.00220 0.01223 29 11 H 1S 0.00166 0.51049 -0.59310 0.38451 -0.45502 30 12 H 1S 0.01302 -0.02163 -0.02834 -0.01003 0.01048 31 13 H 1S -0.01223 0.50001 -0.17975 0.06962 0.81970 32 14 H 1S 0.45490 -0.00991 -0.00838 0.00796 -0.00166 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX -0.01197 0.97399 23 1PY 0.06106 -0.00704 1.05070 24 1PZ -0.00692 -0.00202 -0.00397 0.99192 25 7 H 1S -0.01907 -0.01106 0.01484 0.00122 0.85855 26 8 H 1S 0.03725 0.04271 -0.02851 -0.02040 -0.01067 27 9 H 1S 0.00971 -0.00353 -0.00513 -0.00415 -0.01297 28 10 H 1S 0.00298 -0.00932 -0.00551 -0.02858 0.00480 29 11 H 1S -0.00634 -0.00295 0.00274 -0.02994 -0.00877 30 12 H 1S 0.57189 -0.02411 0.79459 -0.08112 -0.01486 31 13 H 1S 0.00148 0.00434 0.00590 0.04354 -0.00184 32 14 H 1S 0.03494 -0.04239 -0.02380 0.02770 0.00615 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S -0.01486 0.86605 28 10 H 1S -0.00184 0.01378 0.85621 29 11 H 1S 0.00615 -0.01048 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0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.85621 29 11 H 1S 0.00000 0.00000 0.00000 0.86505 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04216 3 1PY 0.99237 4 1PZ 1.02859 5 2 C 1S 1.10378 6 1PX 1.04218 7 1PY 0.99235 8 1PZ 1.02859 9 3 C 1S 1.11355 10 1PX 0.97399 11 1PY 1.05070 12 1PZ 0.99192 13 4 C 1S 1.08237 14 1PX 1.03798 15 1PY 1.00231 16 1PZ 1.13443 17 5 C 1S 1.08237 18 1PX 1.03799 19 1PY 1.00229 20 1PZ 1.13443 21 6 C 1S 1.11355 22 1PX 0.97399 23 1PY 1.05070 24 1PZ 0.99192 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.85621 29 11 H 1S 0.86505 30 12 H 1S 0.86605 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166900 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257087 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130157 7 H 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858555 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858554 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866050 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856208 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866051 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856210 0.000000 14 H 0.000000 0.865049 Mulliken charges: 1 1 C -0.166896 2 C -0.166900 3 C -0.130155 4 C -0.257087 5 C -0.257084 6 C -0.130157 7 H 0.141445 8 H 0.141446 9 H 0.133950 10 H 0.143792 11 H 0.134954 12 H 0.133949 13 H 0.143790 14 H 0.134951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025450 2 C -0.025454 3 C 0.003795 4 C 0.021657 5 C 0.021660 6 C 0.003792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7501 Y= -0.0001 Z= 0.0000 Tot= 0.7501 N-N= 1.329118831219D+02 E-N=-2.262882566155D+02 KE=-1.967729244823D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075167 -1.083079 2 O -0.950904 -0.960641 3 O -0.947153 -0.948090 4 O -0.796336 -0.790576 5 O -0.758331 -0.750696 6 O -0.632440 -0.618345 7 O -0.606690 -0.625530 8 O -0.556741 -0.567567 9 O -0.531729 -0.461641 10 O -0.512115 -0.499116 11 O -0.486481 -0.475843 12 O -0.464978 -0.475980 13 O -0.429333 -0.414633 14 O -0.413610 -0.410143 15 O -0.411960 -0.412549 16 O -0.324095 -0.344215 17 V 0.021338 -0.265263 18 V 0.079941 -0.225136 19 V 0.146733 -0.177324 20 V 0.154994 -0.185498 21 V 0.170053 -0.184986 22 V 0.180741 -0.164206 23 V 0.201155 -0.229341 24 V 0.210966 -0.180660 25 V 0.212587 -0.222997 26 V 0.221166 -0.228050 27 V 0.224220 -0.209739 28 V 0.229495 -0.228391 29 V 0.232619 -0.218948 30 V 0.236215 -0.211627 31 V 0.241559 -0.159640 32 V 0.241752 -0.195357 Total kinetic energy from orbitals=-1.967729244823D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C6H8|ALS15|07-Feb-2018|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,1.3240432237,0.4752161212,0.1 328257623|C,2.7645676753,0.4749484366,-0.132094189|C,3.4561988197,1.62 51728036,-0.1510129427|C,2.8036073974,2.9484255467,0.1291527719|C,1.28 52152595,2.9483247559,-0.1321296883|C,0.6324964407,1.6255261115,0.1498 763343|H,0.8553432992,-0.4889584397,0.3136043118|H,3.2331740317,-0.489 5438427,-0.3114129585|H,4.5261961902,1.658324045,-0.3389040476|H,2.998 3587167,3.2087757615,1.1926220618|H,0.8086985536,3.7482787268,0.467079 9675|H,-0.437543561,1.6590314911,0.3374849465|H,1.0904293402,3.2073025 682,-1.1959175196|H,3.2802363829,3.7475379945,-0.4710717203||Version=E M64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=3.687e-009|RMSF=1.648e-005 |Dipole=-0.0000094,0.2950988,-0.0002058|PG=C01 [X(C6H8)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:33:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3240432237,0.4752161212,0.1328257623 C,0,2.7645676753,0.4749484366,-0.132094189 C,0,3.4561988197,1.6251728036,-0.1510129427 C,0,2.8036073974,2.9484255467,0.1291527719 C,0,1.2852152595,2.9483247559,-0.1321296883 C,0,0.6324964407,1.6255261115,0.1498763343 H,0,0.8553432992,-0.4889584397,0.3136043118 H,0,3.2331740317,-0.4895438427,-0.3114129585 H,0,4.5261961902,1.658324045,-0.3389040476 H,0,2.9983587167,3.2087757615,1.1926220618 H,0,0.8086985536,3.7482787268,0.4670799675 H,0,-0.437543561,1.6590314911,0.3374849465 H,0,1.0904293402,3.2073025682,-1.1959175196 H,0,3.2802363829,3.7475379945,-0.4710717203 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5407 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1073 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6076 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.995 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.3973 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6078 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9948 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.3973 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9048 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4007 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6689 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3629 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.9741 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.3482 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5592 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.4109 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9053 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3624 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4084 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5624 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.346 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9766 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9051 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9064 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4001 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6679 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.6685 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1944 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.2008 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 10.9362 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.5536 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6339 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -178.5843 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.5039 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5676 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.6485 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.5771 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.4961 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -23.4332 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 98.1363 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -146.5482 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 158.3645 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -80.0661 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 35.2494 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.6651 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 156.2895 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -88.0174 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -88.0123 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 35.6121 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 151.3052 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 156.2947 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -80.0809 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 35.6122 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -23.4195 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 158.3787 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -146.5292 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 35.2691 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 98.1553 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -80.0464 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 1.324043 0.475216 0.132826 2 6 0 2.764568 0.474948 -0.132094 3 6 0 3.456199 1.625173 -0.151013 4 6 0 2.803607 2.948426 0.129153 5 6 0 1.285215 2.948325 -0.132130 6 6 0 0.632496 1.625526 0.149876 7 1 0 0.855343 -0.488958 0.313604 8 1 0 3.233174 -0.489544 -0.311413 9 1 0 4.526196 1.658324 -0.338904 10 1 0 2.998359 3.208776 1.192622 11 1 0 0.808699 3.748279 0.467080 12 1 0 -0.437544 1.659031 0.337485 13 1 0 1.090429 3.207303 -1.195918 14 1 0 3.280236 3.747538 -0.471072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464682 0.000000 3 C 2.439068 1.342284 0.000000 4 C 2.881994 2.487542 1.501788 0.000000 5 C 2.487564 2.882026 2.542490 1.540709 0.000000 6 C 1.342289 2.439070 2.839688 2.542482 1.501787 7 H 1.087195 2.184697 3.383766 3.955422 3.492619 8 H 2.184695 1.087195 2.132486 3.492601 3.955455 9 H 3.446166 2.132248 1.086875 2.202442 3.494398 10 H 3.376218 3.046858 2.126681 1.112060 2.181207 11 H 3.330202 3.859938 3.449475 2.175689 1.107270 12 H 2.132251 3.446168 3.924412 3.494424 2.202433 13 H 3.047036 3.376421 3.031802 2.181240 1.112050 14 H 3.859984 3.330265 2.153563 1.107260 2.175714 6 7 8 9 10 6 C 0.000000 7 H 2.132490 0.000000 8 H 3.383760 2.458602 0.000000 9 H 3.924395 4.302528 2.507189 0.000000 10 H 3.031716 4.363304 3.999353 2.661533 0.000000 11 H 2.153542 4.240272 4.944014 4.340197 2.368984 12 H 1.086879 2.507187 4.302512 5.009612 3.865022 13 H 2.126706 3.999533 4.363528 3.865010 3.057011 14 H 3.449498 4.944060 4.240350 2.436124 1.771326 11 12 13 14 11 H 0.000000 12 H 2.436159 0.000000 13 H 1.771324 2.661422 0.000000 14 H 2.643601 4.340220 2.369074 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271067 0.728129 -0.080509 2 6 0 1.271334 -0.727682 0.080454 3 6 0 0.121188 -1.418983 0.048887 4 6 0 -1.201946 -0.748092 -0.184751 5 6 0 -1.202240 0.747661 0.184717 6 6 0 0.120678 1.419025 -0.048788 7 1 0 2.235311 1.208661 -0.226506 8 1 0 2.235757 -1.207860 0.226430 9 1 0 0.088043 -2.499700 0.159559 10 1 0 -1.461491 -0.866120 -1.259639 11 1 0 -2.001818 1.265846 -0.379380 12 1 0 0.087167 2.499759 -0.159225 13 1 0 -1.462023 0.865658 1.259540 14 1 0 -2.001434 -1.266591 0.379166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832410 5.0089035 2.6463980 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.401969298398 1.375963565239 -0.152139934933 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 2.402472681567 -1.375119586790 0.152035870682 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 C3 Shell 3 SP 6 bf 9 - 12 0.229012997864 -2.681488936146 0.092383276182 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 C4 Shell 4 SP 6 bf 13 - 16 -2.271348699433 -1.413688850734 -0.349129299385 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 C5 Shell 5 SP 6 bf 17 - 20 -2.271904159511 1.412874290660 0.349064319409 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 C6 Shell 6 SP 6 bf 21 - 24 0.228047728022 2.681568752113 -0.092196856947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.224126439411 2.284038352056 -0.428033953825 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 H8 Shell 8 S 6 bf 26 - 26 4.224968656713 -2.282525094802 0.427890045439 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 27 - 27 0.166376722233 -4.723748392638 0.301522536569 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 28 - 28 -2.761817187412 -1.636729271179 -2.380372334855 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 H11 Shell 11 S 6 bf 29 - 29 -3.782888406509 2.392101814605 -0.716924649343 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 H12 Shell 12 S 6 bf 30 - 30 0.164720878043 4.723860089850 -0.300891160530 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 H13 Shell 13 S 6 bf 31 - 31 -2.762823593472 1.635857298307 2.380185704982 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 H14 Shell 14 S 6 bf 32 - 32 -3.782162590453 -2.393510202250 0.716519561520 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9118831219 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\cyclohexadiene_min_pm6.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=893396. 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) = 0.310461746447E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.67D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95090 -0.94715 -0.79634 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60669 -0.55674 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46498 -0.42933 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14673 0.15499 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95090 -0.94715 -0.79634 -0.75833 1 1 C 1S 0.34933 0.41086 0.26885 0.28005 -0.21036 2 1PX -0.12157 0.01930 -0.11021 0.00444 -0.23643 3 1PY -0.04472 -0.07128 0.18264 0.17509 0.24202 4 1PZ 0.01270 0.00812 -0.00241 -0.02985 -0.01009 5 2 C 1S 0.34934 0.41103 -0.26859 -0.28005 -0.21037 6 1PX -0.12159 0.01921 0.11016 -0.00450 -0.23634 7 1PY 0.04467 0.07118 0.18273 0.17510 -0.24210 8 1PZ -0.01268 -0.00811 -0.00243 -0.02987 0.01012 9 3 C 1S 0.36471 0.07086 -0.47013 -0.02810 0.36307 10 1PX 0.00565 0.23049 -0.03370 -0.31089 -0.01523 11 1PY 0.12125 0.02929 -0.00387 -0.01224 -0.14839 12 1PZ -0.01142 0.01591 0.00728 -0.04998 0.01075 13 4 C 1S 0.37220 -0.39225 -0.22994 0.36239 -0.14254 14 1PX 0.08400 0.07812 -0.08287 -0.03387 0.18522 15 1PY 0.05425 -0.07259 0.14030 -0.19048 -0.16072 16 1PZ 0.02387 -0.01453 -0.00013 -0.05622 0.00518 17 5 C 1S 0.37220 -0.39240 0.22970 -0.36237 -0.14256 18 1PX 0.08402 0.07803 0.08286 0.03394 0.18517 19 1PY -0.05422 0.07253 0.14038 -0.19048 0.16078 20 1PZ -0.02387 0.01454 -0.00011 -0.05622 -0.00515 21 6 C 1S 0.36471 0.07056 0.47018 0.02808 0.36307 22 1PX 0.00569 0.23048 0.03384 0.31089 -0.01527 23 1PY -0.12125 -0.02920 -0.00388 -0.01214 0.14838 24 1PZ 0.01140 -0.01592 0.00726 -0.04998 -0.01073 25 7 H 1S 0.10393 0.18164 0.11472 0.17473 -0.15797 26 8 H 1S 0.10394 0.18172 -0.11460 -0.17473 -0.15798 27 9 H 1S 0.11484 0.01537 -0.21441 -0.00147 0.25550 28 10 H 1S 0.14657 -0.17426 -0.10011 0.20732 -0.08264 29 11 H 1S 0.13629 -0.19309 0.10717 -0.21090 -0.09713 30 12 H 1S 0.11484 0.01523 0.21442 0.00145 0.25550 31 13 H 1S 0.14656 -0.17433 0.10000 -0.20733 -0.08264 32 14 H 1S 0.13629 -0.19302 -0.10729 0.21092 -0.09712 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60669 -0.55674 -0.53173 -0.51211 1 1 C 1S -0.04096 0.20921 -0.11561 -0.00196 -0.03966 2 1PX -0.32149 0.14078 -0.16126 -0.22077 0.29776 3 1PY -0.18853 0.10376 -0.03923 0.33080 0.01690 4 1PZ 0.03528 0.02565 0.15478 -0.04162 -0.04525 5 2 C 1S -0.04092 -0.20921 0.11561 -0.00195 0.03966 6 1PX -0.32154 -0.14088 0.16129 -0.22056 -0.29784 7 1PY 0.18839 0.10378 -0.03906 -0.33088 0.01669 8 1PZ -0.03529 0.02566 0.15474 0.04172 -0.04526 9 3 C 1S -0.03063 0.20396 -0.12601 -0.02745 0.06116 10 1PX -0.01835 -0.12286 -0.03436 0.40122 0.02327 11 1PY 0.34723 -0.17811 0.07049 0.04393 0.46613 12 1PZ -0.03093 0.10277 0.16515 0.07999 -0.03261 13 4 C 1S -0.01648 -0.15887 0.09262 0.00264 0.04648 14 1PX 0.23733 0.13181 -0.17397 -0.28024 0.16773 15 1PY 0.14474 -0.01445 -0.13004 0.28173 -0.01800 16 1PZ 0.01264 0.31016 0.38943 0.05209 0.11707 17 5 C 1S -0.01650 0.15888 -0.09261 0.00264 -0.04648 18 1PX 0.23739 -0.13179 0.17403 -0.28007 -0.16781 19 1PY -0.14464 -0.01454 -0.12995 -0.28185 -0.01808 20 1PZ -0.01272 0.31013 0.38948 -0.05207 0.11717 21 6 C 1S -0.03059 -0.20397 0.12601 -0.02742 -0.06118 22 1PX -0.01826 0.12290 0.03426 0.40125 -0.02331 23 1PY -0.34721 -0.17816 0.07047 -0.04387 0.46611 24 1PZ 0.03086 0.10272 0.16521 -0.07996 -0.03248 25 7 H 1S -0.26174 0.21542 -0.18713 -0.03750 0.18066 26 8 H 1S -0.26170 -0.21548 0.18711 -0.03743 -0.18067 27 9 H 1S -0.24145 0.23254 -0.10337 -0.05358 -0.31627 28 10 H 1S -0.06579 -0.29265 -0.17933 -0.00796 -0.08662 29 11 H 1S -0.16301 0.02864 -0.31712 0.07136 0.01691 30 12 H 1S -0.24140 -0.23259 0.10337 -0.05364 0.31624 31 13 H 1S -0.06588 0.29263 0.17933 -0.00794 0.08672 32 14 H 1S -0.16304 -0.02869 0.31708 0.07141 -0.01693 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46498 -0.42933 -0.41361 -0.41196 1 1 C 1S -0.06573 0.00480 -0.03304 0.01171 0.01105 2 1PX 0.23772 0.01037 -0.29559 -0.02697 0.07509 3 1PY 0.27303 -0.14392 0.01442 -0.32659 0.06762 4 1PZ -0.05062 -0.08855 0.02191 0.06335 0.54100 5 2 C 1S -0.06573 0.00483 0.03304 0.01163 -0.01116 6 1PX 0.23781 0.01023 0.29559 -0.02763 -0.07488 7 1PY -0.27294 0.14393 0.01455 0.32705 0.06531 8 1PZ 0.05063 0.08857 0.02188 -0.05955 0.54143 9 3 C 1S 0.01138 0.02650 0.02611 -0.00299 0.02374 10 1PX -0.09258 -0.09913 -0.36447 0.05660 -0.03226 11 1PY 0.03140 -0.03971 0.08580 -0.30971 0.05863 12 1PZ 0.00188 0.22099 -0.07283 -0.00148 0.37222 13 4 C 1S 0.08631 0.00604 0.01228 -0.00228 0.01454 14 1PX 0.30831 -0.02530 0.38985 -0.05527 0.04399 15 1PY 0.36754 0.09160 -0.02975 0.38153 0.04275 16 1PZ 0.04516 0.48283 0.01733 -0.11187 -0.15204 17 5 C 1S 0.08630 0.00602 -0.01228 -0.00239 -0.01452 18 1PX 0.30844 -0.02523 -0.38984 -0.05545 -0.04360 19 1PY -0.36743 -0.09162 -0.02990 -0.38123 0.04547 20 1PZ -0.04511 -0.48282 0.01726 0.11075 -0.15279 21 6 C 1S 0.01138 0.02649 -0.02611 -0.00315 -0.02372 22 1PX -0.09256 -0.09917 0.36443 0.05671 0.03185 23 1PY -0.03140 0.03986 0.08595 0.31013 0.05638 24 1PZ -0.00186 -0.22095 -0.07283 0.00419 0.37222 25 7 H 1S 0.22446 -0.02980 -0.24247 -0.14794 0.02818 26 8 H 1S 0.22445 -0.02985 0.24247 -0.14814 -0.02713 27 9 H 1S -0.01835 0.07101 -0.05368 0.27225 -0.00171 28 10 H 1S -0.07113 -0.36245 -0.07742 0.06787 0.11877 29 11 H 1S -0.23868 0.17573 0.20898 -0.16622 0.10664 30 12 H 1S -0.01833 0.07111 0.05370 0.27225 -0.00022 31 13 H 1S -0.07115 -0.36244 0.07741 0.06699 -0.11921 32 14 H 1S -0.23869 0.17572 -0.20898 -0.16699 -0.10545 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14673 0.15499 1 1 C 1S -0.00153 -0.00101 0.00034 -0.04291 0.01228 2 1PX 0.03039 -0.04216 -0.05701 -0.01195 0.11583 3 1PY 0.04751 -0.04453 -0.05951 0.20435 -0.01872 4 1PZ 0.41935 -0.41480 -0.54849 -0.00409 -0.02019 5 2 C 1S -0.00153 0.00101 0.00030 0.04292 0.01228 6 1PX 0.03037 0.04215 -0.05699 0.01186 0.11582 7 1PY -0.04753 -0.04455 0.05948 0.20435 0.01876 8 1PZ -0.41935 -0.41480 0.54850 -0.00404 0.02018 9 3 C 1S 0.01014 -0.00172 -0.00830 0.08855 -0.18850 10 1PX 0.04702 -0.06789 0.02724 -0.11916 0.39929 11 1PY -0.04310 0.05687 -0.04895 0.16462 -0.15503 12 1PZ -0.50395 0.54965 -0.42511 -0.07054 0.04846 13 4 C 1S 0.01283 0.02399 0.00913 0.11232 0.13871 14 1PX -0.01436 0.00085 -0.00353 -0.12483 0.41386 15 1PY 0.04026 0.04864 0.01997 0.57438 -0.12551 16 1PZ 0.16648 -0.01307 0.00301 0.07703 0.07870 17 5 C 1S 0.01285 -0.02400 0.00914 -0.11231 0.13871 18 1PX -0.01432 -0.00088 -0.00355 0.12461 0.41383 19 1PY -0.04028 0.04866 -0.02004 0.57443 0.12566 20 1PZ -0.16649 -0.01306 -0.00301 0.07702 -0.07862 21 6 C 1S 0.01013 0.00172 -0.00830 -0.08856 -0.18850 22 1PX 0.04702 0.06788 0.02722 0.11910 0.39924 23 1PY 0.04300 0.05678 0.04886 0.16469 0.15518 24 1PZ 0.50396 0.54966 0.42512 -0.07044 -0.04845 25 7 H 1S -0.01079 -0.01362 0.01831 -0.07487 -0.16279 26 8 H 1S -0.01082 0.01364 0.01831 0.07487 -0.16279 27 9 H 1S -0.00315 0.00763 0.00706 0.15718 0.00690 28 10 H 1S -0.15995 0.08549 -0.07690 0.01987 0.06993 29 11 H 1S 0.08608 0.05961 0.04041 -0.08587 0.14289 30 12 H 1S -0.00316 -0.00762 0.00710 -0.15719 0.00690 31 13 H 1S -0.15995 -0.08549 -0.07690 -0.01988 0.06992 32 14 H 1S 0.08606 -0.05958 0.04039 0.08587 0.14287 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18074 0.20115 0.21097 0.21259 1 1 C 1S -0.18615 -0.15566 -0.06294 -0.16947 -0.04989 2 1PX 0.05138 -0.11396 0.06033 0.32014 -0.29405 3 1PY 0.35338 0.42369 0.02572 -0.10208 -0.00522 4 1PZ -0.05439 -0.03672 0.01402 -0.01540 0.05766 5 2 C 1S 0.18614 0.15566 0.06298 -0.16947 -0.04994 6 1PX -0.05151 0.11380 -0.06040 0.32010 -0.29403 7 1PY 0.35337 0.42373 0.02568 0.10217 0.00511 8 1PZ -0.05439 -0.03674 0.01402 0.01538 -0.05763 9 3 C 1S 0.10628 -0.13958 0.01499 0.23462 -0.28221 10 1PX -0.18776 0.33434 -0.09114 0.13805 -0.07015 11 1PY 0.14820 0.02677 -0.02010 0.30084 0.07571 12 1PZ -0.00224 0.02532 -0.07177 0.00348 0.01947 13 4 C 1S -0.25634 0.10138 -0.04419 -0.14672 -0.05439 14 1PX -0.26881 0.26745 -0.21440 0.00378 0.16341 15 1PY -0.24298 -0.10139 -0.07823 0.12503 0.05895 16 1PZ -0.20685 0.11174 0.38268 -0.21956 -0.18885 17 5 C 1S 0.25634 -0.10138 0.04417 -0.14676 -0.05440 18 1PX 0.26895 -0.26743 0.21438 0.00381 0.16339 19 1PY -0.24290 -0.10149 -0.07816 -0.12500 -0.05888 20 1PZ -0.20676 0.11170 0.38272 0.21963 0.18888 21 6 C 1S -0.10628 0.13959 -0.01500 0.23465 -0.28224 22 1PX 0.18772 -0.33434 0.09109 0.13816 -0.07017 23 1PY 0.14826 0.02666 -0.02000 -0.30079 -0.07573 24 1PZ -0.00222 0.02535 -0.07179 -0.00355 -0.01950 25 7 H 1S -0.08298 0.04915 -0.01335 -0.10612 0.29885 26 8 H 1S 0.08298 -0.04915 0.01337 -0.10613 0.29886 27 9 H 1S 0.06692 0.17830 -0.02594 0.10649 0.27640 28 10 H 1S -0.12324 0.10256 0.37284 -0.10139 -0.10961 29 11 H 1S -0.00346 -0.00060 0.37029 0.27432 0.26549 30 12 H 1S -0.06690 -0.17831 0.02589 0.10647 0.27641 31 13 H 1S 0.12321 -0.10256 -0.37282 -0.10141 -0.10960 32 14 H 1S 0.00350 0.00061 -0.37027 0.27425 0.26550 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22949 0.23262 0.23621 1 1 C 1S 0.37810 -0.15442 0.11206 0.27851 0.00558 2 1PX -0.07957 0.01408 0.09917 0.12311 0.15770 3 1PY 0.13414 -0.08536 0.10594 -0.07881 -0.15187 4 1PZ -0.01049 -0.01382 -0.01883 -0.00102 0.00741 5 2 C 1S -0.37804 -0.15445 0.11219 -0.27850 -0.00563 6 1PX 0.07957 0.01405 0.09923 -0.12305 -0.15765 7 1PY 0.13413 0.08548 -0.10589 -0.07888 -0.15189 8 1PZ -0.01053 0.01381 0.01884 -0.00101 0.00743 9 3 C 1S 0.30308 -0.04347 -0.20079 -0.14088 -0.21773 10 1PX 0.20348 0.09270 0.01846 0.11655 -0.13164 11 1PY 0.04724 0.24788 0.23494 0.25061 0.15894 12 1PZ 0.01213 -0.06659 -0.01297 -0.01620 -0.02863 13 4 C 1S -0.18531 -0.14349 0.24012 0.19562 -0.32684 14 1PX 0.03037 -0.02045 -0.12235 -0.10544 0.17986 15 1PY -0.01207 -0.02740 -0.14491 -0.11483 -0.01858 16 1PZ 0.03915 0.35386 -0.05730 -0.02113 0.04390 17 5 C 1S 0.18537 -0.14338 0.24015 -0.19559 0.32687 18 1PX -0.03039 -0.02043 -0.12242 0.10544 -0.17987 19 1PY -0.01208 0.02740 0.14490 -0.11474 -0.01862 20 1PZ 0.03927 -0.35383 0.05732 -0.02121 0.04388 21 6 C 1S -0.30305 -0.04361 -0.20080 0.14080 0.21773 22 1PX -0.20352 0.09276 0.01860 -0.11662 0.13162 23 1PY 0.04721 -0.24796 -0.23503 0.25045 0.15897 24 1PZ 0.01211 0.06654 0.01293 -0.01613 -0.02861 25 7 H 1S -0.28655 0.13026 -0.20188 -0.26096 -0.06255 26 8 H 1S 0.28644 0.13034 -0.20198 0.26092 0.06260 27 9 H 1S -0.18391 0.25493 0.34782 0.31002 0.26520 28 10 H 1S 0.16674 0.38850 -0.22259 -0.16961 0.26732 29 11 H 1S -0.12772 -0.11059 -0.24838 0.22058 -0.27203 30 12 H 1S 0.18384 0.25511 0.34790 -0.30986 -0.26519 31 13 H 1S -0.16690 0.38839 -0.22267 0.16966 -0.26734 32 14 H 1S 0.12774 -0.11051 -0.24837 -0.22070 0.27202 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06510 -0.30144 2 1PX -0.43903 -0.05459 3 1PY -0.15055 -0.22855 4 1PZ 0.04797 0.03596 5 2 C 1S -0.06482 -0.30152 6 1PX 0.43915 -0.05422 7 1PY -0.15061 0.22840 8 1PZ 0.04799 -0.03593 9 3 C 1S 0.13319 0.12260 10 1PX 0.07103 0.26154 11 1PY 0.30252 -0.01020 12 1PZ -0.02415 0.03581 13 4 C 1S -0.09471 0.23923 14 1PX -0.11202 -0.07301 15 1PY -0.04846 -0.13449 16 1PZ -0.00101 -0.04975 17 5 C 1S 0.09445 0.23928 18 1PX 0.11210 -0.07292 19 1PY -0.04855 0.13441 20 1PZ -0.00110 0.04975 21 6 C 1S -0.13331 0.12244 22 1PX -0.07138 0.26144 23 1PY 0.30245 0.01059 24 1PZ -0.02405 -0.03584 25 7 H 1S 0.33650 0.32088 26 8 H 1S -0.33681 0.32056 27 9 H 1S 0.15640 -0.08206 28 10 H 1S 0.03269 -0.19183 29 11 H 1S 0.02016 -0.19580 30 12 H 1S -0.15629 -0.08219 31 13 H 1S -0.03244 -0.19185 32 14 H 1S -0.01999 -0.19588 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06271 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ -0.00590 -0.00722 0.00241 1.02859 5 2 C 1S 0.26154 -0.01136 -0.47044 0.05191 1.10378 6 1PX -0.01153 0.08344 0.00201 -0.00492 0.06272 7 1PY 0.47043 -0.00173 -0.66739 0.10342 -0.02538 8 1PZ -0.05194 0.00489 0.10346 0.25521 0.00589 9 3 C 1S 0.00145 0.00692 0.00457 0.00218 0.32143 10 1PX -0.00210 0.00874 0.01903 -0.00817 0.42632 11 1PY -0.01014 -0.00912 0.01603 -0.00568 0.27215 12 1PZ 0.00253 0.01096 -0.00030 -0.00942 0.00976 13 4 C 1S -0.02508 0.01516 0.01626 0.01729 0.00014 14 1PX -0.02166 0.00152 0.02823 -0.00121 -0.00919 15 1PY -0.00860 0.01959 -0.01547 0.03515 -0.00282 16 1PZ -0.00872 0.00559 0.00469 -0.00232 0.00258 17 5 C 1S 0.00014 0.01143 0.00315 -0.00679 -0.02508 18 1PX -0.00919 0.02708 -0.01492 -0.01046 -0.02167 19 1PY 0.00282 0.01785 0.00774 0.00041 0.00859 20 1PZ -0.00258 -0.00972 -0.00804 -0.06769 0.00872 21 6 C 1S 0.32143 -0.44513 0.25142 0.00878 0.00145 22 1PX 0.42641 -0.40265 0.33509 0.09378 -0.00210 23 1PY -0.27201 0.33569 -0.06069 0.08009 0.01014 24 1PZ -0.00983 0.09529 0.07989 0.93345 -0.00253 25 7 H 1S 0.57197 0.70715 0.35437 -0.10616 -0.01845 26 8 H 1S -0.01845 0.00235 0.02391 0.00363 0.57197 27 9 H 1S 0.04852 -0.00217 -0.07672 0.01203 -0.01902 28 10 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.01125 29 11 H 1S 0.03141 -0.02962 0.02997 0.06741 0.00739 30 12 H 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1.05070 24 1PZ 0.99192 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.85621 29 11 H 1S 0.86505 30 12 H 1S 0.86605 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166900 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257087 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130157 7 H 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 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858555 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858554 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866050 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856208 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866051 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856210 0.000000 14 H 0.000000 0.865049 Mulliken charges: 1 1 C -0.166896 2 C -0.166900 3 C -0.130155 4 C -0.257087 5 C -0.257084 6 C -0.130157 7 H 0.141445 8 H 0.141446 9 H 0.133950 10 H 0.143792 11 H 0.134954 12 H 0.133949 13 H 0.143790 14 H 0.134951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025450 2 C -0.025454 3 C 0.003795 4 C 0.021657 5 C 0.021660 6 C 0.003792 APT charges: 1 1 C -0.193150 2 C -0.193152 3 C -0.114434 4 C -0.292197 5 C -0.292207 6 C -0.114430 7 H 0.161460 8 H 0.161461 9 H 0.156631 10 H 0.141412 11 H 0.140282 12 H 0.156628 13 H 0.141418 14 H 0.140280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031689 2 C -0.031691 3 C 0.042196 4 C -0.010506 5 C -0.010507 6 C 0.042198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7501 Y= -0.0001 Z= 0.0000 Tot= 0.7501 N-N= 1.329118831219D+02 E-N=-2.262882566135D+02 KE=-1.967729244886D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075167 -1.083079 2 O -0.950904 -0.960641 3 O -0.947153 -0.948090 4 O -0.796336 -0.790576 5 O -0.758331 -0.750696 6 O -0.632440 -0.618345 7 O -0.606690 -0.625530 8 O -0.556741 -0.567567 9 O -0.531729 -0.461641 10 O -0.512115 -0.499116 11 O -0.486481 -0.475843 12 O -0.464978 -0.475980 13 O -0.429333 -0.414633 14 O -0.413610 -0.410143 15 O -0.411960 -0.412549 16 O -0.324095 -0.344215 17 V 0.021338 -0.265263 18 V 0.079941 -0.225136 19 V 0.146733 -0.177324 20 V 0.154994 -0.185498 21 V 0.170053 -0.184986 22 V 0.180741 -0.164206 23 V 0.201155 -0.229341 24 V 0.210966 -0.180660 25 V 0.212587 -0.222997 26 V 0.221166 -0.228050 27 V 0.224220 -0.209739 28 V 0.229495 -0.228391 29 V 0.232619 -0.218948 30 V 0.236215 -0.211627 31 V 0.241559 -0.159640 32 V 0.241752 -0.195357 Total kinetic energy from orbitals=-1.967729244886D+01 Exact polarizability: 58.331 0.000 57.145 -0.001 -0.105 20.317 Approx polarizability: 45.760 0.001 38.550 -0.001 -0.675 13.667 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 --- -2.7318 -0.6136 -0.0493 0.0138 0.8937 2.6193 Low frequencies --- 120.3763 268.2671 437.8157 Diagonal vibrational polarizability: 2.9419016 2.0004112 7.3818275 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 -- 120.3763 268.2671 437.8157 Red. masses -- 1.7160 2.1102 1.9537 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4885 0.3593 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.08 0.01 0.01 0.12 0.01 0.02 0.17 2 6 -0.02 0.01 0.08 -0.01 0.01 0.12 0.01 -0.02 -0.17 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 0.01 0.12 4 6 0.03 0.04 -0.14 -0.03 0.00 0.05 0.00 0.01 0.00 5 6 0.03 -0.04 0.14 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 -0.01 -0.12 7 1 -0.03 -0.03 -0.23 0.03 0.00 0.18 0.04 0.08 0.55 8 1 -0.03 0.03 0.23 -0.03 0.00 0.18 0.04 -0.08 -0.55 9 1 -0.05 0.02 0.17 0.04 -0.04 -0.49 -0.03 0.02 0.21 10 1 0.28 0.25 -0.22 -0.29 -0.03 0.12 0.21 0.04 -0.06 11 1 -0.12 0.04 0.42 -0.10 0.00 0.26 -0.12 -0.01 0.18 12 1 -0.05 -0.02 -0.17 -0.04 -0.04 -0.49 -0.03 -0.02 -0.21 13 1 0.28 -0.25 0.22 0.29 -0.03 0.12 0.21 -0.04 0.06 14 1 -0.12 -0.04 -0.42 0.10 0.00 0.26 -0.12 0.01 -0.18 4 5 6 A A A Frequencies -- 493.8979 550.5256 711.6215 Red. masses -- 3.7260 5.9364 1.3256 Frc consts -- 0.5355 1.0601 0.3955 IR Inten -- 7.3250 0.5004 88.4319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.14 0.02 0.22 -0.03 -0.01 0.07 0.05 0.02 2 6 0.15 -0.14 0.02 0.22 0.03 0.01 -0.07 0.05 0.02 3 6 0.11 -0.05 -0.03 0.00 0.37 -0.01 -0.03 -0.03 0.01 4 6 0.17 0.17 0.06 -0.19 0.05 -0.04 -0.01 -0.03 0.06 5 6 -0.17 0.17 0.06 -0.19 -0.05 0.04 0.01 -0.03 0.06 6 6 -0.11 -0.05 -0.03 0.00 -0.37 0.01 0.03 -0.03 0.01 7 1 -0.20 -0.06 -0.10 0.09 0.19 -0.07 0.06 -0.01 -0.26 8 1 0.20 -0.06 -0.10 0.09 -0.19 0.07 -0.06 -0.01 -0.26 9 1 -0.05 -0.06 -0.26 -0.06 0.36 0.12 0.08 -0.07 -0.36 10 1 0.34 0.31 -0.02 -0.23 0.01 -0.02 0.30 0.19 -0.07 11 1 -0.13 0.05 -0.12 -0.05 0.15 0.02 0.19 -0.10 -0.30 12 1 0.05 -0.06 -0.26 -0.06 -0.36 -0.12 -0.08 -0.07 -0.36 13 1 -0.34 0.31 -0.02 -0.23 -0.01 0.02 -0.30 0.19 -0.07 14 1 0.13 0.05 -0.12 -0.05 -0.15 -0.02 -0.19 -0.10 -0.30 7 8 9 A A A Frequencies -- 794.8971 824.6648 897.5427 Red. masses -- 1.4092 1.2475 3.1162 Frc consts -- 0.5246 0.4999 1.4791 IR Inten -- 38.0096 1.2231 2.3203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.05 0.01 -0.01 -0.06 0.15 0.09 0.00 2 6 0.05 -0.03 0.05 0.01 0.01 0.06 -0.15 0.09 0.00 3 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 -0.18 0.05 4 6 -0.03 -0.01 -0.06 -0.02 0.00 0.06 0.13 0.09 -0.06 5 6 0.03 -0.01 -0.06 -0.02 0.00 -0.06 -0.13 0.09 -0.06 6 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 -0.18 0.05 7 1 -0.10 -0.10 -0.54 0.02 0.02 0.16 0.11 0.09 -0.19 8 1 0.10 -0.10 -0.54 0.02 -0.02 -0.16 -0.11 0.09 -0.19 9 1 -0.01 0.02 -0.27 0.07 -0.05 -0.60 0.04 -0.17 -0.05 10 1 -0.11 -0.26 0.01 0.22 0.01 -0.02 -0.09 -0.23 0.06 11 1 -0.01 0.09 0.11 -0.14 0.01 0.14 -0.26 0.27 0.34 12 1 0.01 0.02 -0.27 0.07 0.05 0.60 -0.04 -0.17 -0.05 13 1 0.11 -0.26 0.01 0.22 -0.01 0.02 0.09 -0.23 0.06 14 1 0.01 0.09 0.11 -0.14 -0.01 -0.14 0.26 0.27 0.34 10 11 12 A A A Frequencies -- 949.3719 952.7202 977.6306 Red. masses -- 1.3629 1.6771 2.3238 Frc consts -- 0.7237 0.8969 1.3086 IR Inten -- 0.9248 1.0311 6.0508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.08 -0.03 -0.02 -0.12 -0.03 0.01 0.10 2 6 0.02 -0.01 -0.08 -0.03 0.02 0.12 -0.03 -0.01 -0.10 3 6 -0.01 0.02 0.09 -0.03 0.03 0.00 -0.07 0.08 0.06 4 6 0.00 0.00 -0.01 0.07 0.06 -0.06 0.13 0.13 0.01 5 6 0.00 0.00 -0.01 0.07 -0.06 0.06 0.13 -0.13 -0.01 6 6 0.01 0.02 0.09 -0.03 -0.03 0.00 -0.07 -0.08 -0.06 7 1 0.03 0.06 0.43 0.02 0.07 0.57 -0.13 0.05 -0.40 8 1 -0.03 0.06 0.43 0.02 -0.07 -0.57 -0.13 -0.05 0.39 9 1 0.03 -0.04 -0.50 -0.12 0.04 0.03 -0.26 0.05 -0.29 10 1 0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 11 1 0.03 0.09 0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 12 1 -0.03 -0.04 -0.50 -0.12 -0.04 -0.03 -0.26 -0.05 0.29 13 1 -0.04 -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 14 1 -0.03 0.09 0.04 0.19 0.09 0.19 0.12 0.24 0.17 13 14 15 A A A Frequencies -- 1034.1180 1045.1135 1076.1097 Red. masses -- 2.1963 1.7763 2.4805 Frc consts -- 1.3838 1.1431 1.6924 IR Inten -- 1.4541 13.8411 1.8347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 2 6 -0.01 -0.01 0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 3 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 4 6 0.04 0.06 0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 5 6 0.04 -0.06 -0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 6 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 7 1 -0.05 0.11 0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 8 1 -0.05 -0.11 -0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 9 1 -0.21 0.08 0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 10 1 0.40 0.09 0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 11 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 12 1 -0.21 -0.08 -0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 13 1 0.40 -0.09 -0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 14 1 -0.22 0.14 -0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 16 17 18 A A A Frequencies -- 1132.1188 1146.9314 1174.0241 Red. masses -- 1.1554 1.1385 1.2089 Frc consts -- 0.8725 0.8824 0.9817 IR Inten -- 5.2899 2.0261 0.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 3 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 4 6 -0.02 0.00 -0.05 0.00 0.04 0.06 0.04 -0.07 0.00 5 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 0.07 0.00 6 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 7 1 -0.05 0.08 -0.02 0.05 -0.13 0.01 -0.28 0.57 -0.03 8 1 0.05 0.08 -0.02 0.05 0.13 -0.01 -0.28 -0.57 0.03 9 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 10 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 0.05 0.03 -0.01 11 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.14 0.22 -0.01 12 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 0.00 13 1 0.34 0.48 -0.01 -0.11 -0.45 -0.03 0.05 -0.03 0.01 14 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 0.14 -0.22 0.01 19 20 21 A A A Frequencies -- 1202.5872 1210.6194 1262.4271 Red. masses -- 1.0215 1.0490 1.1154 Frc consts -- 0.8704 0.9058 1.0474 IR Inten -- 1.1089 3.4025 16.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 0.02 -0.06 -0.03 -0.02 5 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.06 -0.03 -0.02 6 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 7 1 -0.16 0.33 -0.03 -0.06 0.14 -0.01 -0.01 0.02 0.00 8 1 0.16 0.33 -0.03 -0.06 -0.14 0.01 0.01 0.02 0.00 9 1 -0.57 0.01 -0.05 0.32 -0.02 0.02 -0.04 0.01 0.00 10 1 0.03 -0.10 0.01 -0.28 0.39 0.05 0.43 0.21 -0.16 11 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 -0.20 0.10 0.43 12 1 0.57 0.01 -0.05 0.32 0.02 -0.02 0.04 0.01 0.00 13 1 -0.03 -0.10 0.01 -0.28 -0.39 -0.05 -0.43 0.21 -0.16 14 1 0.05 -0.14 -0.04 -0.21 0.30 -0.02 0.20 0.10 0.43 22 23 24 A A A Frequencies -- 1266.2783 1301.5441 1311.5448 Red. masses -- 1.1003 2.5138 1.2957 Frc consts -- 1.0395 2.5090 1.3132 IR Inten -- 35.8072 11.2124 0.8710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 0.01 3 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 -0.01 4 6 0.05 0.03 0.02 -0.10 0.23 0.00 -0.01 0.04 0.01 5 6 0.05 -0.03 -0.02 -0.10 -0.23 0.00 0.01 0.04 0.01 6 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 -0.01 7 1 -0.02 0.03 0.00 -0.12 0.24 -0.03 -0.20 0.41 -0.03 8 1 -0.02 -0.03 0.00 -0.12 -0.24 0.03 0.20 0.41 -0.03 9 1 0.00 0.00 0.00 0.41 -0.06 0.06 0.40 0.00 0.05 10 1 -0.36 -0.30 0.14 0.21 -0.27 -0.03 0.11 -0.18 -0.01 11 1 -0.16 0.19 0.44 0.19 0.17 -0.08 -0.14 -0.21 -0.01 12 1 0.00 0.00 0.00 0.41 0.06 -0.06 -0.40 0.00 0.05 13 1 -0.36 0.30 -0.14 0.21 0.27 0.03 -0.11 -0.18 -0.01 14 1 -0.16 -0.19 -0.44 0.19 -0.17 0.08 0.14 -0.21 -0.01 25 26 27 A A A Frequencies -- 1353.4292 1376.3967 1755.2307 Red. masses -- 1.9356 2.4292 9.2182 Frc consts -- 2.0890 2.7114 16.7326 IR Inten -- 16.7967 1.5700 4.8024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 4 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 5 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 6 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 7 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 8 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 9 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 10 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 11 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 12 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 13 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 14 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 28 29 30 A A A Frequencies -- 1776.7394 2657.5066 2675.9651 Red. masses -- 9.0376 1.0776 1.0881 Frc consts -- 16.8093 4.4838 4.5907 IR Inten -- 3.3358 1.7786 78.9080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 5 6 -0.05 0.00 0.00 0.02 -0.01 0.05 0.02 -0.01 0.06 6 6 0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.05 -0.05 -0.03 0.15 0.06 0.53 -0.15 -0.07 -0.49 11 1 -0.08 -0.09 0.07 -0.32 0.21 -0.20 -0.36 0.23 -0.22 12 1 -0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 -0.05 -0.05 -0.03 0.15 -0.06 -0.53 0.15 -0.07 -0.49 14 1 0.08 -0.09 0.07 -0.32 -0.21 0.20 0.35 0.23 -0.22 31 32 33 A A A Frequencies -- 2737.1240 2738.1322 2748.3896 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6438 4.6196 4.7584 IR Inten -- 16.5557 55.0434 79.9243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 4 6 0.03 0.03 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 -0.06 8 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.37 0.18 -0.06 9 1 0.00 0.06 -0.01 0.00 -0.08 0.01 -0.02 -0.56 0.06 10 1 -0.11 -0.04 -0.46 0.10 0.04 0.42 0.00 0.00 -0.02 11 1 0.37 -0.24 0.27 0.39 -0.25 0.28 0.04 -0.03 0.03 12 1 0.00 0.06 -0.01 0.00 0.08 -0.01 0.02 -0.57 0.06 13 1 0.11 -0.04 -0.46 0.10 -0.04 -0.42 0.00 0.00 -0.02 14 1 -0.37 -0.24 0.27 0.39 0.26 -0.29 -0.04 -0.03 0.03 34 35 36 A A A Frequencies -- 2751.9547 2759.9589 2769.1617 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7692 4.8203 4.8855 IR Inten -- 70.1167 93.1811 68.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 2 6 -0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 3 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 1 0.31 0.15 -0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 8 1 0.31 -0.15 0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 9 1 0.02 0.61 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 10 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 11 1 0.04 -0.02 0.03 -0.03 0.02 -0.02 -0.04 0.03 -0.03 12 1 0.03 -0.60 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.04 14 1 0.04 0.02 -0.03 0.03 0.02 -0.02 -0.04 -0.03 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03751 360.30665 681.96136 X 1.00000 0.00020 0.00000 Y -0.00020 1.00000 -0.00136 Z 0.00000 0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24039 0.12701 Rotational constants (GHZ): 5.08324 5.00890 2.64640 Zero-point vibrational energy 300518.3 (Joules/Mol) 71.82560 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.19 385.98 629.92 710.61 792.08 (Kelvin) 1023.86 1143.68 1186.51 1291.36 1365.93 1370.75 1406.59 1487.86 1503.68 1548.28 1628.86 1650.18 1689.16 1730.25 1741.81 1816.35 1821.89 1872.63 1887.02 1947.28 1980.33 2525.38 2556.33 3823.55 3850.11 3938.11 3939.56 3954.31 3959.44 3970.96 3984.20 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085830 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116876 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.542 Vibration 1 0.609 1.932 3.094 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331998D-39 -39.478864 -90.903445 Total V=0 0.147775D+14 13.169601 30.324128 Vib (Bot) 0.111516D-51 -51.952664 -119.625429 Vib (Bot) 1 0.169751D+01 0.229812 0.529161 Vib (Bot) 2 0.721042D+00 -0.142040 -0.327058 Vib (Bot) 3 0.395535D+00 -0.402815 -0.927517 Vib (Bot) 4 0.334565D+00 -0.475519 -1.094923 Vib (Bot) 5 0.284916D+00 -0.545284 -1.255562 Vib (V=0) 0.496366D+01 0.695802 1.602143 Vib (V=0) 1 0.226961D+01 0.355952 0.819609 Vib (V=0) 2 0.137744D+01 0.139073 0.320227 Vib (V=0) 3 0.113753D+01 0.055964 0.128861 Vib (V=0) 4 0.110161D+01 0.042028 0.096772 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105730D+06 5.024200 11.568647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031065 -0.000000737 -0.000010412 2 6 0.000027685 -0.000005990 0.000008033 3 6 0.000008818 0.000000276 0.000003576 4 6 -0.000064997 0.000000627 0.000003746 5 6 0.000064631 0.000002040 0.000001783 6 6 -0.000008266 -0.000005617 -0.000004571 7 1 0.000009272 0.000002565 -0.000000477 8 1 -0.000009388 0.000002043 -0.000000114 9 1 -0.000004235 -0.000004079 -0.000006261 10 1 0.000000750 0.000005060 -0.000003071 11 1 -0.000012641 0.000001913 0.000003575 12 1 0.000006304 -0.000004134 0.000010047 13 1 0.000001311 0.000003507 0.000000775 14 1 0.000011821 0.000002526 -0.000006626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064997 RMS 0.000016482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042095 RMS 0.000006878 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 --- 0.00097 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03327 0.03354 0.03563 Eigenvalues --- 0.03941 0.07336 0.07926 0.07928 0.09531 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24752 0.25234 0.25331 Eigenvalues --- 0.25401 0.26479 0.27525 0.27750 0.28134 Eigenvalues --- 0.34102 0.37322 0.39322 0.42064 0.67509 Eigenvalues --- 0.72974 Angle between quadratic step and forces= 69.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018061 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76785 0.00001 0.00000 0.00005 0.00005 2.76790 R2 2.53656 -0.00001 0.00000 -0.00002 -0.00002 2.53654 R3 2.05450 -0.00001 0.00000 -0.00003 -0.00003 2.05447 R4 2.53655 0.00000 0.00000 -0.00001 -0.00001 2.53654 R5 2.05450 -0.00001 0.00000 -0.00003 -0.00003 2.05447 R6 2.83797 0.00001 0.00000 0.00004 0.00004 2.83801 R7 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05388 R8 2.91152 -0.00004 0.00000 -0.00019 -0.00019 2.91133 R9 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R10 2.09242 0.00001 0.00000 0.00007 0.00007 2.09249 R11 2.83797 0.00001 0.00000 0.00004 0.00004 2.83801 R12 2.09244 0.00001 0.00000 0.00005 0.00005 2.09249 R13 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R14 2.05390 0.00000 0.00000 -0.00002 -0.00002 2.05388 A1 2.10500 0.00000 0.00000 0.00000 0.00000 2.10500 A2 2.04195 -0.00001 0.00000 -0.00008 -0.00008 2.04187 A3 2.13624 0.00001 0.00000 0.00008 0.00008 2.13631 A4 2.10500 0.00000 0.00000 -0.00001 -0.00001 2.10500 A5 2.04194 -0.00001 0.00000 -0.00007 -0.00007 2.04187 A6 2.13624 0.00001 0.00000 0.00008 0.00008 2.13631 A7 2.12764 0.00000 0.00000 0.00004 0.00004 2.12768 A8 2.13629 0.00000 0.00000 -0.00005 -0.00005 2.13625 A9 2.01880 0.00001 0.00000 0.00002 0.00002 2.01882 A10 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A11 1.88450 0.00000 0.00000 0.00004 0.00004 1.88455 A12 1.92594 -0.00001 0.00000 -0.00017 -0.00017 1.92577 A13 1.91217 0.00000 0.00000 0.00007 0.00007 1.91224 A14 1.90958 0.00000 0.00000 0.00007 0.00007 1.90965 A15 1.84840 0.00000 0.00000 -0.00007 -0.00007 1.84832 A16 1.97855 0.00001 0.00000 0.00007 0.00007 1.97862 A17 1.90954 0.00000 0.00000 0.00011 0.00011 1.90965 A18 1.91222 0.00000 0.00000 0.00001 0.00001 1.91224 A19 1.92590 -0.00001 0.00000 -0.00013 -0.00013 1.92577 A20 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A21 1.84839 0.00000 0.00000 -0.00007 -0.00007 1.84832 A22 2.12767 0.00000 0.00000 0.00001 0.00001 2.12768 A23 2.13628 0.00000 0.00000 -0.00004 -0.00004 2.13625 A24 2.01879 0.00001 0.00000 0.00003 0.00003 2.01882 D1 0.18620 -0.00001 0.00000 -0.00024 -0.00024 0.18596 D2 -2.95300 0.00000 0.00000 -0.00018 -0.00018 -2.95318 D3 -2.95311 0.00000 0.00000 -0.00007 -0.00007 -2.95318 D4 0.19087 0.00000 0.00000 -0.00001 -0.00001 0.19086 D5 0.02712 0.00000 0.00000 0.00021 0.00021 0.02732 D6 3.13520 0.00000 0.00000 0.00039 0.00039 3.13560 D7 -3.11688 0.00000 0.00000 0.00003 0.00003 -3.11686 D8 -0.00880 0.00000 0.00000 0.00021 0.00021 -0.00858 D9 0.02736 0.00000 0.00000 -0.00004 -0.00004 0.02732 D10 3.13546 0.00000 0.00000 0.00014 0.00014 3.13560 D11 -3.11676 0.00000 0.00000 -0.00010 -0.00010 -3.11686 D12 -0.00866 0.00000 0.00000 0.00008 0.00008 -0.00858 D13 -0.40899 0.00000 0.00000 0.00029 0.00029 -0.40870 D14 1.71280 0.00000 0.00000 0.00044 0.00044 1.71324 D15 -2.55775 0.00000 0.00000 0.00029 0.00029 -2.55746 D16 2.76398 0.00000 0.00000 0.00012 0.00012 2.76410 D17 -1.39742 0.00000 0.00000 0.00028 0.00028 -1.39714 D18 0.61522 -0.00001 0.00000 0.00012 0.00012 0.61534 D19 0.57011 0.00000 0.00000 -0.00029 -0.00029 0.56983 D20 2.72777 0.00000 0.00000 -0.00033 -0.00033 2.72744 D21 -1.53619 0.00000 0.00000 -0.00034 -0.00034 -1.53653 D22 -1.53610 0.00000 0.00000 -0.00043 -0.00043 -1.53653 D23 0.62155 0.00000 0.00000 -0.00047 -0.00047 0.62108 D24 2.64077 0.00000 0.00000 -0.00048 -0.00048 2.64029 D25 2.72786 0.00000 0.00000 -0.00042 -0.00042 2.72744 D26 -1.39768 0.00000 0.00000 -0.00046 -0.00046 -1.39814 D27 0.62155 0.00000 0.00000 -0.00047 -0.00047 0.62108 D28 -0.40875 0.00000 0.00000 0.00005 0.00005 -0.40870 D29 2.76423 0.00000 0.00000 -0.00013 -0.00013 2.76410 D30 -2.55742 -0.00001 0.00000 -0.00005 -0.00005 -2.55746 D31 0.61556 -0.00001 0.00000 -0.00022 -0.00022 0.61534 D32 1.71313 0.00000 0.00000 0.00011 0.00011 1.71324 D33 -1.39707 0.00000 0.00000 -0.00006 -0.00006 -1.39714 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.671161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5407 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6076 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.995 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3973 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6078 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9948 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3973 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4007 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6689 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3629 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9741 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3482 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5592 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4109 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9053 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3624 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4084 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5624 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.346 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9766 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9051 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9064 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4001 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6679 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6685 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.1944 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2008 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.9362 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5536 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6339 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.5843 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.5039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5676 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6485 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5771 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4961 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.4332 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.1363 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5482 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3645 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0661 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.2494 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6651 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2895 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0174 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.0123 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.6121 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.3052 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2947 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.0809 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.6122 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.4195 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3787 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5292 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.2691 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.1553 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C6H8|ALS15|07-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.3240432237,0.4752161212,0.1328257623|C,2.764567 6753,0.4749484366,-0.132094189|C,3.4561988197,1.6251728036,-0.15101294 27|C,2.8036073974,2.9484255467,0.1291527719|C,1.2852152595,2.948324755 9,-0.1321296883|C,0.6324964407,1.6255261115,0.1498763343|H,0.855343299 2,-0.4889584397,0.3136043118|H,3.2331740317,-0.4895438427,-0.311412958 5|H,4.5261961902,1.658324045,-0.3389040476|H,2.9983587167,3.2087757615 ,1.1926220618|H,0.8086985536,3.7482787268,0.4670799675|H,-0.437543561, 1.6590314911,0.3374849465|H,1.0904293402,3.2073025682,-1.1959175196|H, 3.2802363829,3.7475379945,-0.4710717203||Version=EM64W-G09RevD.01|Stat 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:33:24 2018.