Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9640. 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 28-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise 3 alternate\28_prod_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75658 -0.13158 0. C -1.91323 0.59817 -0.00115 C -1.91325 2.0318 -0.01768 C -0.75661 2.76157 -0.01885 C 0.45042 2.00964 -0.01192 C 0.45044 0.62038 -0.00695 H -0.73536 -1.21532 0.00688 H -0.73543 3.84532 -0.02573 H 1.39598 2.5492 -0.01225 H 1.39601 0.08085 -0.00663 C -3.42207 0.52683 0.00735 H -3.87343 0.04903 -0.86836 H -3.86147 0.08984 0.91056 C -3.42208 2.1031 -0.02613 H -3.87343 2.58089 0.8496 H -3.86153 2.54007 -0.92933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3676 estimate D2E/DX2 ! ! R2 R(1,6) 1.4221 estimate D2E/DX2 ! ! R3 R(1,7) 1.084 estimate D2E/DX2 ! ! R4 R(2,3) 1.4337 estimate D2E/DX2 ! ! R5 R(2,11) 1.5105 estimate D2E/DX2 ! ! R6 R(3,4) 1.3676 estimate D2E/DX2 ! ! R7 R(3,14) 1.5105 estimate D2E/DX2 ! ! R8 R(4,5) 1.4221 estimate D2E/DX2 ! ! R9 R(4,8) 1.084 estimate D2E/DX2 ! ! R10 R(5,6) 1.3893 estimate D2E/DX2 ! ! R11 R(5,9) 1.0887 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0949 estimate D2E/DX2 ! ! R14 R(11,13) 1.0954 estimate D2E/DX2 ! ! R15 R(11,14) 1.5766 estimate D2E/DX2 ! ! R16 R(14,15) 1.0949 estimate D2E/DX2 ! ! R17 R(14,16) 1.0954 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.8284 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.3694 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.8021 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.2473 estimate D2E/DX2 ! ! A5 A(1,2,11) 145.043 estimate D2E/DX2 ! ! A6 A(3,2,11) 92.7096 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.2473 estimate D2E/DX2 ! ! A8 A(2,3,14) 92.7096 estimate D2E/DX2 ! ! A9 A(4,3,14) 145.043 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.8284 estimate D2E/DX2 ! ! A11 A(3,4,8) 123.3694 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.8021 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.9224 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.3681 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.7094 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.9224 estimate D2E/DX2 ! ! A17 A(1,6,10) 118.3681 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.7094 estimate D2E/DX2 ! ! A19 A(2,11,12) 115.3322 estimate D2E/DX2 ! ! A20 A(2,11,13) 115.0987 estimate D2E/DX2 ! ! A21 A(2,11,14) 87.2877 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.6646 estimate D2E/DX2 ! ! A23 A(12,11,14) 114.7891 estimate D2E/DX2 ! ! A24 A(13,11,14) 114.6051 estimate D2E/DX2 ! ! A25 A(3,14,11) 87.2877 estimate D2E/DX2 ! ! A26 A(3,14,15) 115.3321 estimate D2E/DX2 ! ! A27 A(3,14,16) 115.0988 estimate D2E/DX2 ! ! A28 A(11,14,15) 114.7891 estimate D2E/DX2 ! ! A29 A(11,14,16) 114.6051 estimate D2E/DX2 ! ! A30 A(15,14,16) 108.6646 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.4164 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.7025 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6534 estimate D2E/DX2 ! ! D4 D(7,1,2,11) 0.2277 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1215 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9812 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.8107 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0867 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.7184 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.3503 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 179.3498 estimate D2E/DX2 ! ! D12 D(11,2,3,14) -0.5815 estimate D2E/DX2 ! ! D13 D(1,2,11,12) -63.1119 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 64.6752 estimate D2E/DX2 ! ! D15 D(1,2,11,14) -179.3422 estimate D2E/DX2 ! ! D16 D(3,2,11,12) 116.7874 estimate D2E/DX2 ! ! D17 D(3,2,11,13) -115.4255 estimate D2E/DX2 ! ! D18 D(3,2,11,14) 0.5572 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.4162 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.6535 estimate D2E/DX2 ! ! D21 D(14,3,4,5) -179.7036 estimate D2E/DX2 ! ! D22 D(14,3,4,8) 0.2267 estimate D2E/DX2 ! ! D23 D(2,3,14,11) 0.5572 estimate D2E/DX2 ! ! D24 D(2,3,14,15) 116.7874 estimate D2E/DX2 ! ! D25 D(2,3,14,16) -115.4255 estimate D2E/DX2 ! ! D26 D(4,3,14,11) -179.3414 estimate D2E/DX2 ! ! D27 D(4,3,14,15) -63.1112 estimate D2E/DX2 ! ! D28 D(4,3,14,16) 64.6759 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.1217 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.9809 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.8106 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0868 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4028 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.7012 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.7012 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.1948 estimate D2E/DX2 ! ! D37 D(2,11,14,3) -0.5288 estimate D2E/DX2 ! ! D38 D(2,11,14,15) -117.2687 estimate D2E/DX2 ! ! D39 D(2,11,14,16) 115.9182 estimate D2E/DX2 ! ! D40 D(12,11,14,3) -117.2688 estimate D2E/DX2 ! ! D41 D(12,11,14,15) 125.9914 estimate D2E/DX2 ! ! D42 D(12,11,14,16) -0.8217 estimate D2E/DX2 ! ! D43 D(13,11,14,3) 115.9181 estimate D2E/DX2 ! ! D44 D(13,11,14,15) -0.8217 estimate D2E/DX2 ! ! D45 D(13,11,14,16) -127.6348 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756579 -0.131579 0.000000 2 6 0 -1.913227 0.598166 -0.001149 3 6 0 -1.913245 2.031798 -0.017676 4 6 0 -0.756615 2.761571 -0.018848 5 6 0 0.450422 2.009638 -0.011921 6 6 0 0.450439 0.620384 -0.006946 7 1 0 -0.735364 -1.215324 0.006884 8 1 0 -0.735427 3.845317 -0.025733 9 1 0 1.395976 2.549197 -0.012253 10 1 0 1.396006 0.080849 -0.006628 11 6 0 -3.422065 0.526831 0.007352 12 1 0 -3.873429 0.049030 -0.868364 13 1 0 -3.861473 0.089843 0.910561 14 6 0 -3.422085 2.103096 -0.026134 15 1 0 -3.873435 2.580885 0.849595 16 1 0 -3.861530 2.540073 -0.929330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367613 0.000000 3 C 2.453240 1.433727 0.000000 4 C 2.893212 2.453240 1.367613 0.000000 5 C 2.458008 2.753036 2.363778 1.422107 0.000000 6 C 1.422107 2.363778 2.753036 2.458008 1.389263 7 H 1.083975 2.162446 3.454245 3.977035 3.436106 8 H 3.977035 3.454245 2.162446 1.083975 2.185439 9 H 3.438052 3.841545 3.349429 2.163052 1.088667 10 H 2.163052 3.349429 3.841546 3.438052 2.148113 11 C 2.745610 1.510547 2.131218 3.478416 4.146715 12 H 3.240591 2.212691 2.915023 4.218304 4.824227 13 H 3.243226 2.210264 2.903171 4.200247 4.809264 14 C 3.478416 2.131218 1.510547 2.745610 3.873660 15 H 4.218301 2.915022 2.212690 3.240587 4.445702 16 H 4.200250 2.903172 2.210265 3.243230 4.440262 6 7 8 9 10 6 C 0.000000 7 H 2.185439 0.000000 8 H 3.436106 5.060746 0.000000 9 H 2.148113 4.326037 2.494591 0.000000 10 H 1.088667 2.494591 4.326037 2.468355 0.000000 11 C 3.873660 3.202104 4.269832 5.225310 4.838689 12 H 4.445708 3.494582 4.996887 5.894946 5.339527 13 H 4.440256 3.506087 4.975178 5.877140 5.336891 14 C 4.146715 4.269833 3.202104 4.838689 5.225310 15 H 4.824221 4.996885 3.494579 5.339520 5.894939 16 H 4.809270 4.975180 3.506091 5.336898 5.877147 11 12 13 14 15 11 C 0.000000 12 H 1.094944 0.000000 13 H 1.095365 1.779433 0.000000 14 C 1.576621 2.265446 2.263548 0.000000 15 H 2.265446 3.059685 2.491817 1.094944 0.000000 16 H 2.263548 2.491817 3.064119 1.095365 1.779433 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.704946 -1.446601 -0.003866 2 6 0 -0.451693 -0.716862 0.001675 3 6 0 -0.451693 0.716862 -0.001682 4 6 0 0.704946 1.446601 0.003862 5 6 0 1.911973 0.694621 0.003895 6 6 0 1.911973 -0.694621 -0.003891 7 1 0 0.726148 -2.530364 -0.006938 8 1 0 0.726148 2.530364 0.006933 9 1 0 2.857534 1.234148 0.008529 10 1 0 2.857534 -1.234148 -0.008519 11 6 0 -1.960532 -0.788253 0.009505 12 1 0 -2.411892 -1.257984 -0.870568 13 1 0 -2.399955 -1.233514 0.908657 14 6 0 -1.960532 0.788253 -0.009501 15 1 0 -2.411885 1.257984 0.870576 16 1 0 -2.399962 1.233514 -0.908649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146846 2.0987317 1.4485391 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.332155263777 -2.733679080321 -0.007306416034 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 -0.853576633459 -1.354672170883 0.003165918106 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 -0.853576712398 1.354672135086 -0.003178134893 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 1.332155132068 2.733679117163 0.007298995756 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 3.613105875897 1.312642789621 0.007359852531 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 3.613105960641 -1.312642673330 -0.007353328141 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 1.372220422801 -4.781694085234 -0.013110280759 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 1.372220219260 4.781694132970 0.013101146839 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 5.399956778639 2.332201868265 0.016118039477 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 5.399956966236 -2.332201705256 -0.016099256329 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 C11 Shell 11 SP 6 bf 29 - 32 -3.704868312839 -1.489582322048 0.017961460988 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 H12 Shell 12 S 6 bf 33 - 33 -4.557816012657 -2.377245063741 -1.645135191659 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 34 - 34 -4.535257044261 -2.331003368510 1.717112414306 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 C14 Shell 14 SP 6 bf 35 - 38 -3.704868499451 1.489582222924 -0.017954632559 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 H15 Shell 15 S 6 bf 39 - 39 -4.557802771709 2.377244566397 1.645149329479 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 H16 Shell 16 S 6 bf 40 - 40 -4.535271003728 2.331003545846 -1.717098495871 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7780589043 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.696725069369E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.12247 -1.04641 -0.95118 -0.87811 -0.82467 Alpha occ. eigenvalues -- -0.75859 -0.71640 -0.62770 -0.58953 -0.57129 Alpha occ. eigenvalues -- -0.55909 -0.50455 -0.50013 -0.46975 -0.46445 Alpha occ. eigenvalues -- -0.46397 -0.42835 -0.41441 -0.35236 -0.33766 Alpha virt. eigenvalues -- 0.01762 0.01821 0.10108 0.12042 0.13124 Alpha virt. eigenvalues -- 0.13616 0.17500 0.18378 0.19063 0.19501 Alpha virt. eigenvalues -- 0.19821 0.20425 0.21358 0.21899 0.22026 Alpha virt. eigenvalues -- 0.22683 0.22844 0.22891 0.23585 0.23801 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12247 -1.04641 -0.95118 -0.87811 -0.82467 1 1 C 1S 0.23618 0.28276 0.47865 -0.18421 -0.09312 2 1PX -0.05215 0.09145 -0.01470 0.19599 -0.19521 3 1PY 0.11043 0.09338 0.02172 -0.01148 0.00089 4 1PZ 0.00041 0.00023 0.00028 -0.00038 0.00095 5 2 C 1S 0.45041 -0.03051 0.25677 -0.25665 0.21038 6 1PX -0.02939 0.24141 0.10395 -0.17369 -0.13934 7 1PY 0.12346 -0.05462 -0.17680 -0.01116 -0.12194 8 1PZ -0.00030 -0.00051 -0.00046 0.00077 0.00188 9 3 C 1S 0.45041 -0.03051 -0.25677 -0.25665 -0.21038 10 1PX -0.02939 0.24141 -0.10395 -0.17369 0.13934 11 1PY -0.12346 0.05462 -0.17680 0.01116 -0.12194 12 1PZ 0.00030 0.00051 -0.00046 -0.00076 0.00188 13 4 C 1S 0.23618 0.28276 -0.47865 -0.18421 0.09312 14 1PX -0.05215 0.09145 0.01470 0.19599 0.19521 15 1PY -0.11043 -0.09338 0.02172 0.01148 0.00089 16 1PZ -0.00041 -0.00023 0.00028 0.00038 0.00095 17 5 C 1S 0.18817 0.40972 -0.22715 0.37058 0.19836 18 1PX -0.08231 -0.07829 0.09911 0.15860 -0.01691 19 1PY -0.03886 -0.07785 -0.16673 -0.14544 0.13889 20 1PZ -0.00035 -0.00066 -0.00033 -0.00064 0.00071 21 6 C 1S 0.18817 0.40972 0.22715 0.37058 -0.19836 22 1PX -0.08231 -0.07829 -0.09911 0.15860 0.01691 23 1PY 0.03886 0.07785 -0.16673 0.14544 0.13889 24 1PZ 0.00035 0.00066 -0.00033 0.00064 0.00071 25 7 H 1S 0.06204 0.08670 0.20869 -0.07425 -0.04548 26 8 H 1S 0.06204 0.08670 -0.20869 -0.07425 0.04548 27 9 H 1S 0.04766 0.13850 -0.10231 0.20519 0.12000 28 10 H 1S 0.04766 0.13850 0.10231 0.20519 -0.12000 29 11 C 1S 0.33553 -0.31384 0.09815 0.23685 0.40024 30 1PX 0.11184 -0.02712 0.04610 -0.11031 0.03464 31 1PY 0.09792 -0.08207 -0.05237 0.04620 -0.19919 32 1PZ -0.00124 0.00093 -0.00002 -0.00019 0.00230 33 12 H 1S 0.11339 -0.11830 0.04743 0.12201 0.22174 34 13 H 1S 0.11392 -0.11852 0.04706 0.12173 0.22146 35 14 C 1S 0.33553 -0.31384 -0.09815 0.23685 -0.40024 36 1PX 0.11184 -0.02712 -0.04610 -0.11031 -0.03464 37 1PY -0.09792 0.08207 -0.05237 -0.04620 -0.19919 38 1PZ 0.00124 -0.00093 -0.00002 0.00020 0.00230 39 15 H 1S 0.11339 -0.11830 -0.04743 0.12201 -0.22174 40 16 H 1S 0.11392 -0.11852 -0.04706 0.12173 -0.22146 6 7 8 9 10 O O O O O Eigenvalues -- -0.75859 -0.71640 -0.62770 -0.58953 -0.57129 1 1 C 1S 0.30762 -0.10654 -0.05911 0.00164 0.03444 2 1PX 0.04690 0.30747 -0.02231 -0.00002 0.39641 3 1PY -0.18968 -0.00370 0.30866 -0.00088 0.03427 4 1PZ -0.00046 -0.00041 0.00113 0.12656 -0.00166 5 2 C 1S -0.19379 -0.18993 -0.07219 -0.00025 -0.10872 6 1PX 0.05513 -0.14973 0.22215 0.00249 -0.11097 7 1PY -0.27218 0.13281 0.00943 0.00063 0.28034 8 1PZ 0.00010 0.00237 -0.00020 0.26078 -0.00021 9 3 C 1S -0.19379 0.18993 -0.07219 0.00025 -0.10872 10 1PX 0.05513 0.14973 0.22215 -0.00249 -0.11097 11 1PY 0.27218 0.13281 -0.00943 0.00063 -0.28034 12 1PZ -0.00010 0.00237 0.00020 0.26078 0.00021 13 4 C 1S 0.30762 0.10654 -0.05911 -0.00164 0.03444 14 1PX 0.04690 -0.30747 -0.02231 0.00002 0.39641 15 1PY 0.18968 -0.00370 -0.30866 -0.00088 -0.03427 16 1PZ 0.00046 -0.00041 -0.00113 0.12656 0.00167 17 5 C 1S -0.07644 -0.28174 -0.02578 0.00156 0.00047 18 1PX -0.11271 -0.07807 -0.28304 0.00157 -0.30218 19 1PY 0.19901 -0.19032 -0.20205 0.00059 0.24425 20 1PZ 0.00071 -0.00107 -0.00129 0.06661 0.00103 21 6 C 1S -0.07644 0.28174 -0.02578 -0.00156 0.00047 22 1PX -0.11271 0.07807 -0.28304 -0.00157 -0.30218 23 1PY -0.19901 -0.19032 0.20205 0.00059 -0.24425 24 1PZ -0.00072 -0.00107 0.00129 0.06661 -0.00103 25 7 H 1S 0.25339 -0.04388 -0.22977 0.00120 -0.00085 26 8 H 1S 0.25339 0.04388 -0.22977 -0.00120 -0.00085 27 9 H 1S -0.03297 -0.22961 -0.23994 0.00210 -0.09680 28 10 H 1S -0.03297 0.22961 -0.23994 -0.00210 -0.09680 29 11 C 1S 0.19205 0.23891 0.07043 -0.00104 0.00070 30 1PX -0.19881 -0.10696 -0.27009 0.00182 0.02966 31 1PY -0.05994 -0.12513 -0.06383 0.00675 0.25013 32 1PZ 0.00053 0.00400 0.00130 0.50957 -0.00130 33 12 H 1S 0.15740 0.16876 0.12745 -0.27550 -0.08487 34 13 H 1S 0.15587 0.17013 0.12604 0.27553 -0.08231 35 14 C 1S 0.19205 -0.23891 0.07043 0.00104 0.00070 36 1PX -0.19881 0.10696 -0.27009 -0.00181 0.02966 37 1PY 0.05994 -0.12513 0.06383 0.00675 -0.25013 38 1PZ -0.00053 0.00400 -0.00130 0.50957 0.00130 39 15 H 1S 0.15740 -0.16876 0.12745 0.27550 -0.08487 40 16 H 1S 0.15587 -0.17013 0.12604 -0.27553 -0.08231 11 12 13 14 15 O O O O O Eigenvalues -- -0.55909 -0.50455 -0.50013 -0.46975 -0.46445 1 1 C 1S -0.13381 0.10938 -0.03079 -0.00101 0.00023 2 1PX -0.07981 0.11759 -0.00648 0.00517 0.00534 3 1PY 0.43251 0.28369 0.13103 0.00326 -0.00081 4 1PZ 0.00230 -0.00070 -0.00040 0.09151 0.39423 5 2 C 1S 0.22605 -0.12234 0.07106 0.00133 0.00025 6 1PX 0.02124 0.23571 0.24108 -0.00473 -0.00254 7 1PY -0.08302 0.07464 0.21449 -0.00203 0.00078 8 1PZ 0.00157 -0.00315 -0.00127 0.13561 0.29712 9 3 C 1S -0.22605 0.12234 0.07106 0.00133 -0.00023 10 1PX -0.02124 -0.23571 0.24108 -0.00473 0.00246 11 1PY -0.08302 0.07464 -0.21449 0.00203 0.00081 12 1PZ 0.00157 -0.00315 0.00127 -0.13561 0.29712 13 4 C 1S 0.13381 -0.10938 -0.03079 -0.00101 -0.00024 14 1PX 0.07981 -0.11759 -0.00648 0.00517 -0.00528 15 1PY 0.43251 0.28369 -0.13103 -0.00326 -0.00086 16 1PZ 0.00230 -0.00070 0.00040 -0.09151 0.39423 17 5 C 1S -0.17165 0.03719 -0.05605 0.00077 0.00031 18 1PX -0.05733 0.34493 0.22398 -0.00307 0.00354 19 1PY -0.06818 0.03875 0.40031 0.00596 -0.00231 20 1PZ -0.00046 0.00095 0.00271 -0.03141 0.44264 21 6 C 1S 0.17165 -0.03719 -0.05605 0.00077 -0.00030 22 1PX 0.05733 -0.34493 0.22398 -0.00307 -0.00359 23 1PY -0.06818 0.03875 -0.40031 -0.00596 -0.00238 24 1PZ -0.00046 0.00095 -0.00271 0.03141 0.44264 25 7 H 1S -0.37338 -0.14738 -0.11396 -0.00330 -0.00001 26 8 H 1S 0.37338 0.14738 -0.11396 -0.00330 -0.00004 27 9 H 1S -0.14885 0.26258 0.26655 0.00060 0.00323 28 10 H 1S 0.14885 -0.26258 0.26655 0.00060 -0.00322 29 11 C 1S -0.02652 0.01861 -0.01943 -0.00138 -0.00002 30 1PX 0.14681 -0.28072 -0.24580 0.00885 0.00300 31 1PY 0.03045 -0.04772 -0.04127 -0.01479 -0.00203 32 1PZ 0.00021 0.00116 0.00093 0.51306 -0.18075 33 12 H 1S -0.06444 0.10964 0.08005 -0.31830 0.11607 34 13 H 1S -0.06250 0.10788 0.07848 0.32753 -0.11896 35 14 C 1S 0.02652 -0.01861 -0.01943 -0.00138 0.00001 36 1PX -0.14681 0.28072 -0.24580 0.00885 -0.00292 37 1PY 0.03045 -0.04772 0.04127 0.01479 -0.00183 38 1PZ 0.00021 0.00116 -0.00093 -0.51306 -0.18074 39 15 H 1S 0.06444 -0.10964 0.08005 -0.31830 -0.11604 40 16 H 1S 0.06250 -0.10788 0.07848 0.32753 0.11899 16 17 18 19 20 O O O O O Eigenvalues -- -0.46397 -0.42835 -0.41441 -0.35236 -0.33766 1 1 C 1S 0.03380 0.01491 -0.02645 -0.00024 -0.00068 2 1PX -0.16401 0.30457 0.07365 0.00209 0.00039 3 1PY -0.12216 0.01677 -0.28031 -0.00235 0.00012 4 1PZ 0.00207 -0.00617 -0.00233 0.57072 -0.08988 5 2 C 1S -0.05488 0.06400 0.04546 0.00052 0.00049 6 1PX 0.19775 -0.33484 0.03008 0.00161 -0.00376 7 1PY 0.07758 0.02883 0.43815 0.00184 -0.00071 8 1PZ 0.00199 -0.00060 -0.00104 0.29689 -0.47500 9 3 C 1S -0.05488 -0.06400 0.04546 0.00052 -0.00049 10 1PX 0.19775 0.33484 0.03008 0.00161 0.00376 11 1PY -0.07758 0.02883 -0.43815 -0.00184 -0.00071 12 1PZ -0.00188 -0.00061 0.00104 -0.29689 -0.47500 13 4 C 1S 0.03380 -0.01491 -0.02645 -0.00024 0.00068 14 1PX -0.16401 -0.30457 0.07365 0.00209 -0.00039 15 1PY 0.12216 0.01677 0.28031 0.00235 0.00012 16 1PZ -0.00192 -0.00617 0.00233 -0.57072 -0.08988 17 5 C 1S -0.03248 0.00152 -0.01518 -0.00047 -0.00015 18 1PX 0.11608 0.30516 0.01598 0.00078 -0.00074 19 1PY -0.18331 -0.01542 -0.21002 0.00127 -0.00290 20 1PZ -0.00145 -0.00623 -0.00077 -0.25392 0.48914 21 6 C 1S -0.03248 -0.00152 -0.01518 -0.00047 0.00015 22 1PX 0.11607 -0.30516 0.01598 0.00078 0.00074 23 1PY 0.18331 -0.01542 0.21002 -0.00127 -0.00290 24 1PZ 0.00161 -0.00623 0.00078 0.25392 0.48914 25 7 H 1S 0.11447 -0.00049 0.23445 0.00065 -0.00043 26 8 H 1S 0.11447 0.00049 0.23445 0.00065 0.00043 27 9 H 1S -0.01226 0.22168 -0.08930 -0.00010 -0.00015 28 10 H 1S -0.01226 -0.22168 -0.08930 -0.00010 0.00014 29 11 C 1S 0.03501 0.05362 -0.07983 0.00012 0.00100 30 1PX -0.21850 0.35294 -0.14165 -0.00110 0.00208 31 1PY 0.53232 0.03137 -0.26207 0.00072 0.00163 32 1PZ 0.01301 -0.00074 0.00254 -0.09857 0.10447 33 12 H 1S -0.09778 -0.09813 0.09552 0.07664 -0.08973 34 13 H 1S -0.07377 -0.09513 0.09256 -0.07776 0.08967 35 14 C 1S 0.03501 -0.05362 -0.07983 0.00012 -0.00100 36 1PX -0.21850 -0.35294 -0.14165 -0.00110 -0.00208 37 1PY -0.53232 0.03137 0.26207 -0.00072 0.00162 38 1PZ -0.01308 -0.00074 -0.00254 0.09857 0.10447 39 15 H 1S -0.09782 0.09813 0.09552 0.07664 0.08973 40 16 H 1S -0.07373 0.09513 0.09256 -0.07776 -0.08967 21 22 23 24 25 V V V V V Eigenvalues -- 0.01762 0.01821 0.10108 0.12042 0.13124 1 1 C 1S -0.00036 -0.00045 0.00062 -0.01594 0.07558 2 1PX 0.00210 -0.00010 0.00044 -0.02531 0.09996 3 1PY -0.00182 -0.00034 0.00170 -0.01413 0.07124 4 1PZ 0.56544 -0.02848 -0.40520 -0.00051 0.00245 5 2 C 1S -0.00021 0.00004 -0.00100 0.14255 -0.25140 6 1PX -0.00210 0.00234 0.00398 -0.18169 0.36740 7 1PY -0.00128 0.00047 0.00045 -0.01470 0.11185 8 1PZ -0.33816 0.46770 0.40993 0.00164 -0.00461 9 3 C 1S 0.00021 0.00004 -0.00099 -0.14256 -0.25140 10 1PX 0.00210 0.00234 0.00397 0.18169 0.36740 11 1PY -0.00127 -0.00047 -0.00045 -0.01470 -0.11185 12 1PZ -0.33816 -0.46770 -0.40993 0.00163 0.00461 13 4 C 1S 0.00036 -0.00045 0.00062 0.01594 0.07558 14 1PX -0.00210 -0.00010 0.00044 0.02531 0.09996 15 1PY -0.00182 0.00034 -0.00169 -0.01413 -0.07124 16 1PZ 0.56544 0.02848 0.40520 -0.00050 -0.00244 17 5 C 1S -0.00044 -0.00005 -0.00101 -0.02239 -0.10347 18 1PX 0.00091 -0.00087 0.00236 0.03498 0.15001 19 1PY 0.00130 -0.00283 0.00123 -0.03519 -0.07504 20 1PZ -0.24550 0.52318 -0.40090 0.00003 0.00200 21 6 C 1S 0.00044 -0.00005 -0.00102 0.02239 -0.10347 22 1PX -0.00091 -0.00086 0.00236 -0.03498 0.15001 23 1PY 0.00130 0.00283 -0.00123 -0.03519 0.07504 24 1PZ -0.24550 -0.52318 0.40090 0.00003 -0.00200 25 7 H 1S -0.00015 0.00082 0.00020 0.00131 0.02270 26 8 H 1S 0.00015 0.00082 0.00020 -0.00131 0.02270 27 9 H 1S 0.00044 0.00038 -0.00055 0.01200 -0.02132 28 10 H 1S -0.00044 0.00038 -0.00055 -0.01200 -0.02132 29 11 C 1S 0.00049 0.00068 0.00166 0.15048 0.18042 30 1PX -0.00010 0.00041 0.00261 -0.27442 0.43681 31 1PY 0.00075 0.00083 0.00068 0.58568 -0.02333 32 1PZ 0.00755 -0.01470 0.01301 -0.00621 -0.00272 33 12 H 1S -0.05272 0.05647 0.05815 0.02479 0.04868 34 13 H 1S 0.05299 -0.05749 -0.05880 0.02475 0.04914 35 14 C 1S -0.00049 0.00068 0.00166 -0.15048 0.18042 36 1PX 0.00010 0.00041 0.00260 0.27442 0.43681 37 1PY 0.00075 -0.00083 -0.00068 0.58568 0.02333 38 1PZ 0.00755 0.01470 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0.00138 17 5 C 1S 0.05091 -0.07879 0.03321 0.33250 0.00452 18 1PX -0.08826 0.36410 -0.20794 -0.18063 0.05054 19 1PY 0.16195 -0.08331 0.39237 -0.32159 -0.25371 20 1PZ 0.00055 0.00146 0.00175 -0.00212 -0.00160 21 6 C 1S -0.05091 -0.07879 -0.03321 -0.33250 -0.00452 22 1PX 0.08826 0.36410 0.20794 0.18063 -0.05054 23 1PY 0.16195 0.08331 0.39237 -0.32159 -0.25371 24 1PZ 0.00055 -0.00145 0.00175 -0.00212 -0.00160 25 7 H 1S 0.13050 -0.05636 0.13156 -0.20999 0.15430 26 8 H 1S -0.13050 -0.05636 -0.13156 0.20999 -0.15430 27 9 H 1S -0.07930 -0.25980 -0.04544 0.05095 0.09128 28 10 H 1S 0.07930 -0.25980 0.04544 -0.05095 -0.09128 29 11 C 1S 0.19502 -0.03858 -0.08471 0.05180 -0.17808 30 1PX 0.26105 -0.11606 -0.12946 0.12348 -0.14986 31 1PY 0.16278 0.01954 -0.03218 0.11006 -0.14863 32 1PZ -0.00406 -0.00021 0.00170 -0.00586 0.01863 33 12 H 1S 0.03457 -0.01354 0.00127 0.05452 0.03425 34 13 H 1S 0.03496 -0.01195 0.00035 0.06104 0.00612 35 14 C 1S -0.19502 -0.03858 0.08471 -0.05180 0.17808 36 1PX -0.26105 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0.00358 -0.00792 0.16219 15 1PY -0.00013 -0.33046 0.12959 0.01682 -0.27159 16 1PZ 0.02675 -0.00162 0.00063 -0.02964 -0.00201 17 5 C 1S 0.00408 -0.16562 0.36170 0.01042 -0.16263 18 1PX -0.00339 0.15197 0.02159 0.00519 -0.09683 19 1PY 0.00598 -0.11600 -0.05738 0.00641 -0.09796 20 1PZ -0.00715 0.00003 -0.00046 0.00848 -0.00042 21 6 C 1S -0.00408 -0.16562 -0.36170 0.01042 -0.16263 22 1PX 0.00338 0.15197 -0.02159 0.00519 -0.09684 23 1PY 0.00598 0.11600 -0.05738 -0.00641 0.09796 24 1PZ -0.00715 -0.00003 -0.00046 -0.00848 0.00042 25 7 H 1S -0.00842 0.06228 -0.07888 -0.02465 0.44291 26 8 H 1S 0.00841 0.06228 0.07888 -0.02465 0.44291 27 9 H 1S -0.00378 0.05948 -0.27520 -0.01405 0.22737 28 10 H 1S 0.00378 0.05948 0.27520 -0.01405 0.22737 29 11 C 1S 0.00778 0.03790 0.05176 -0.00181 0.02376 30 1PX 0.00843 -0.10051 -0.20532 0.00528 -0.03472 31 1PY 0.01149 -0.07623 -0.14569 0.00706 -0.00263 32 1PZ 0.44299 0.00469 0.00067 0.47510 0.02668 33 12 H 1S 0.38456 -0.08927 -0.16736 0.36642 -0.01024 34 13 H 1S -0.38803 -0.09429 -0.16317 -0.36170 -0.05026 35 14 C 1S -0.00778 0.03790 -0.05176 -0.00181 0.02375 36 1PX -0.00842 -0.10051 0.20532 0.00528 -0.03472 37 1PY 0.01148 0.07623 -0.14569 -0.00706 0.00263 38 1PZ 0.44299 -0.00469 0.00067 -0.47510 -0.02668 39 15 H 1S -0.38456 -0.08927 0.16735 0.36643 -0.01024 40 16 H 1S 0.38803 -0.09428 0.16317 -0.36170 -0.05026 36 37 38 39 40 V V V V V Eigenvalues -- 0.22683 0.22844 0.22891 0.23585 0.23801 1 1 C 1S -0.00595 0.15654 0.04447 -0.31070 0.06312 2 1PX 0.00799 0.14087 0.10819 0.04241 -0.03768 3 1PY 0.02218 -0.09968 -0.18836 0.17093 0.35646 4 1PZ -0.00003 -0.00077 -0.00054 0.00024 0.00115 5 2 C 1S -0.01270 0.04226 0.05813 -0.05904 -0.16784 6 1PX 0.08181 -0.04995 0.10988 0.18306 -0.20228 7 1PY 0.01548 -0.03474 -0.01964 -0.19511 -0.08551 8 1PZ -0.00022 0.00053 -0.00126 -0.00047 0.00086 9 3 C 1S 0.01270 0.04226 0.05813 0.05904 0.16784 10 1PX -0.08181 -0.04995 0.10988 -0.18306 0.20228 11 1PY 0.01548 0.03474 0.01964 -0.19511 -0.08551 12 1PZ -0.00022 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0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.01355 37 1PY 0.00000 1.00996 38 1PZ 0.00000 0.00000 1.15280 39 15 H 1S 0.00000 0.00000 0.00000 0.85074 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85040 Gross orbital populations: 1 1 1 C 1S 1.10199 2 1PX 0.97516 3 1PY 1.06492 4 1PZ 1.02734 5 2 C 1S 1.10161 6 1PX 0.94592 7 1PY 0.98435 8 1PZ 0.97694 9 3 C 1S 1.10161 10 1PX 0.94592 11 1PY 0.98435 12 1PZ 0.97694 13 4 C 1S 1.10199 14 1PX 0.97516 15 1PY 1.06492 16 1PZ 1.02734 17 5 C 1S 1.10544 18 1PX 1.03540 19 1PY 0.99306 20 1PZ 1.01029 21 6 C 1S 1.10544 22 1PX 1.03540 23 1PY 0.99306 24 1PZ 1.01029 25 7 H 1S 0.84726 26 8 H 1S 0.84726 27 9 H 1S 0.85722 28 10 H 1S 0.85722 29 11 C 1S 1.09567 30 1PX 1.01355 31 1PY 1.00996 32 1PZ 1.15280 33 12 H 1S 0.85074 34 13 H 1S 0.85040 35 14 C 1S 1.09567 36 1PX 1.01355 37 1PY 1.00996 38 1PZ 1.15280 39 15 H 1S 0.85074 40 16 H 1S 0.85040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169413 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144182 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144182 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.847264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857217 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857217 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850736 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850402 0.000000 0.000000 0.000000 14 C 0.000000 4.271973 0.000000 0.000000 15 H 0.000000 0.000000 0.850736 0.000000 16 H 0.000000 0.000000 0.000000 0.850402 Mulliken charges: 1 1 C -0.169413 2 C -0.008813 3 C -0.008813 4 C -0.169413 5 C -0.144182 6 C -0.144182 7 H 0.152736 8 H 0.152736 9 H 0.142783 10 H 0.142783 11 C -0.271973 12 H 0.149264 13 H 0.149598 14 C -0.271973 15 H 0.149264 16 H 0.149598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016677 2 C -0.008813 3 C -0.008813 4 C -0.016677 5 C -0.001399 6 C -0.001399 11 C 0.026889 14 C 0.026889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6613 Y= 0.0000 Z= 0.0000 Tot= 0.6613 N-N= 1.897780589043D+02 E-N=-3.293250492951D+02 KE=-2.492959907157D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.122473 -1.121605 2 O -1.046407 -1.041544 3 O -0.951176 -0.952270 4 O -0.878112 -0.874566 5 O -0.824670 -0.832740 6 O -0.758593 -0.752838 7 O -0.716405 -0.712230 8 O -0.627697 -0.611111 9 O -0.589526 -0.587215 10 O -0.571285 -0.508700 11 O -0.559086 -0.575581 12 O -0.504553 -0.492206 13 O -0.500127 -0.477390 14 O -0.469749 -0.491262 15 O -0.464453 -0.456592 16 O -0.463971 -0.428945 17 O -0.428349 -0.402017 18 O -0.414413 -0.397172 19 O -0.352363 -0.378847 20 O -0.337656 -0.369969 21 V 0.017619 -0.264464 22 V 0.018214 -0.265479 23 V 0.101085 -0.222265 24 V 0.120418 -0.195547 25 V 0.131244 -0.204411 26 V 0.136164 -0.197535 27 V 0.175004 -0.181808 28 V 0.183783 -0.158553 29 V 0.190631 -0.182987 30 V 0.195007 -0.201160 31 V 0.198211 -0.240112 32 V 0.204246 -0.175297 33 V 0.213581 -0.213599 34 V 0.218994 -0.215782 35 V 0.220264 -0.229610 36 V 0.226829 -0.240607 37 V 0.228443 -0.228269 38 V 0.228914 -0.224729 39 V 0.235845 -0.200161 40 V 0.238014 -0.173251 Total kinetic energy from orbitals=-2.492959907157D+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 0.000000797 0.000001449 0.000172335 2 6 -0.000000080 -0.000000059 -0.000037530 3 6 -0.000000072 0.000000067 0.000037801 4 6 0.000000786 -0.000001448 -0.000172192 5 6 0.000000740 -0.000000581 -0.000152548 6 6 0.000000746 0.000000577 0.000152359 7 1 0.000000056 0.000000233 0.000025820 8 1 0.000000055 -0.000000234 -0.000025804 9 1 0.000000046 -0.000000116 -0.000027389 10 1 0.000000043 0.000000118 0.000027353 11 6 -0.000001165 -0.000006110 -0.000303466 12 1 0.000016941 0.000031914 -0.000052655 13 1 -0.000017342 -0.000034231 -0.000050982 14 6 -0.000001152 0.000006101 0.000303314 15 1 0.000016918 -0.000031912 0.000052627 16 1 -0.000017316 0.000034233 0.000050955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303466 RMS 0.000080619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153291 RMS 0.000060079 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00735 0.01324 0.01406 0.01934 0.02023 Eigenvalues --- 0.02039 0.02167 0.02241 0.02280 0.03818 Eigenvalues --- 0.05016 0.05072 0.05288 0.06818 0.07254 Eigenvalues --- 0.07660 0.08050 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22625 0.23043 0.24610 Eigenvalues --- 0.25101 0.29102 0.31287 0.34200 0.34200 Eigenvalues --- 0.34248 0.34248 0.34967 0.34967 0.35518 Eigenvalues --- 0.35518 0.36011 0.40091 0.41500 0.46101 Eigenvalues --- 0.49489 0.50812 RFO step: Lambda=-2.90510805D-05 EMin= 7.34822882D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00922085 RMS(Int)= 0.00003777 Iteration 2 RMS(Cart)= 0.00004799 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58441 0.00000 0.00000 0.00001 0.00000 2.58441 R2 2.68739 0.00000 0.00000 0.00000 0.00000 2.68739 R3 2.04842 0.00000 0.00000 0.00000 0.00000 2.04841 R4 2.70935 0.00000 0.00000 0.00002 0.00001 2.70936 R5 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R6 2.58441 0.00000 0.00000 0.00001 0.00000 2.58441 R7 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R8 2.68739 0.00000 0.00000 0.00000 0.00000 2.68739 R9 2.04842 0.00000 0.00000 0.00000 0.00000 2.04841 R10 2.62533 0.00000 0.00000 -0.00001 0.00000 2.62533 R11 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R12 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R13 2.06914 0.00002 0.00000 0.00006 0.00006 2.06921 R14 2.06994 -0.00002 0.00000 -0.00006 -0.00006 2.06988 R15 2.97938 0.00000 0.00000 -0.00001 -0.00001 2.97937 R16 2.06914 0.00002 0.00000 0.00006 0.00006 2.06921 R17 2.06994 -0.00002 0.00000 -0.00006 -0.00006 2.06988 A1 2.02159 0.00000 0.00000 0.00004 0.00002 2.02161 A2 2.15320 0.00000 0.00000 -0.00002 -0.00001 2.15319 A3 2.10839 0.00000 0.00000 -0.00002 -0.00001 2.10839 A4 2.13362 0.00000 0.00000 0.00001 0.00001 2.13363 A5 2.53148 0.00000 0.00000 -0.00007 -0.00003 2.53144 A6 1.61809 0.00000 0.00000 0.00006 0.00002 1.61811 A7 2.13362 0.00000 0.00000 0.00001 0.00001 2.13363 A8 1.61809 0.00000 0.00000 0.00006 0.00002 1.61811 A9 2.53148 0.00000 0.00000 -0.00007 -0.00003 2.53144 A10 2.02159 0.00000 0.00000 0.00003 0.00002 2.02161 A11 2.15320 0.00000 0.00000 -0.00002 -0.00001 2.15319 A12 2.10839 0.00000 0.00000 -0.00002 -0.00001 2.10839 A13 2.12795 0.00000 0.00000 0.00001 0.00000 2.12795 A14 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A15 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A16 2.12795 0.00000 0.00000 0.00001 0.00000 2.12795 A17 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A18 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A19 2.01293 0.00005 0.00000 0.00018 0.00019 2.01311 A20 2.00885 -0.00005 0.00000 -0.00020 -0.00018 2.00867 A21 1.52346 0.00000 0.00000 0.00006 0.00002 1.52348 A22 1.89655 0.00000 0.00000 -0.00001 -0.00002 1.89653 A23 2.00345 0.00006 0.00000 0.00034 0.00035 2.00380 A24 2.00024 -0.00006 0.00000 -0.00036 -0.00035 1.99989 A25 1.52346 0.00000 0.00000 0.00006 0.00002 1.52348 A26 2.01293 0.00005 0.00000 0.00018 0.00019 2.01311 A27 2.00885 -0.00005 0.00000 -0.00020 -0.00019 2.00867 A28 2.00345 0.00006 0.00000 0.00034 0.00035 2.00380 A29 2.00024 -0.00006 0.00000 -0.00036 -0.00035 1.99989 A30 1.89655 0.00000 0.00000 -0.00001 -0.00002 1.89653 D1 0.00727 -0.00007 0.00000 -0.00538 -0.00538 0.00189 D2 -3.13640 -0.00009 0.00000 -0.00794 -0.00794 3.13884 D3 -3.13554 -0.00005 0.00000 -0.00219 -0.00219 -3.13773 D4 0.00397 -0.00007 0.00000 -0.00475 -0.00475 -0.00078 D5 0.00212 -0.00005 0.00000 -0.00257 -0.00257 -0.00045 D6 -3.14126 0.00001 0.00000 0.00129 0.00129 -3.13997 D7 -3.13829 -0.00007 0.00000 -0.00567 -0.00567 3.13923 D8 0.00151 -0.00001 0.00000 -0.00181 -0.00181 -0.00029 D9 -0.01254 0.00013 0.00000 0.00978 0.00978 -0.00276 D10 3.13025 0.00014 0.00000 0.01124 0.01124 3.14150 D11 3.13024 0.00014 0.00000 0.01125 0.01125 3.14149 D12 -0.01015 0.00015 0.00000 0.01271 0.01271 0.00256 D13 -1.10151 -0.00006 0.00000 -0.00957 -0.00957 -1.11109 D14 1.12879 -0.00006 0.00000 -0.00961 -0.00960 1.11919 D15 -3.13011 -0.00013 0.00000 -0.01001 -0.01001 -3.14012 D16 2.03833 -0.00007 0.00000 -0.01174 -0.01174 2.02658 D17 -2.01456 -0.00007 0.00000 -0.01178 -0.01177 -2.02633 D18 0.00972 -0.00015 0.00000 -0.01218 -0.01218 -0.00246 D19 0.00726 -0.00007 0.00000 -0.00537 -0.00537 0.00189 D20 -3.13554 -0.00005 0.00000 -0.00219 -0.00219 -3.13773 D21 -3.13642 -0.00009 0.00000 -0.00793 -0.00793 3.13883 D22 0.00396 -0.00007 0.00000 -0.00475 -0.00475 -0.00079 D23 0.00972 -0.00015 0.00000 -0.01218 -0.01218 -0.00246 D24 2.03832 -0.00007 0.00000 -0.01174 -0.01174 2.02658 D25 -2.01456 -0.00007 0.00000 -0.01178 -0.01177 -2.02633 D26 -3.13010 -0.00013 0.00000 -0.01001 -0.01001 -3.14011 D27 -1.10150 -0.00006 0.00000 -0.00957 -0.00958 -1.11108 D28 1.12881 -0.00006 0.00000 -0.00961 -0.00961 1.11920 D29 0.00212 -0.00005 0.00000 -0.00257 -0.00257 -0.00045 D30 -3.14126 0.00001 0.00000 0.00129 0.00129 -3.13997 D31 -3.13829 -0.00007 0.00000 -0.00567 -0.00567 3.13923 D32 0.00151 -0.00001 0.00000 -0.00181 -0.00181 -0.00029 D33 -0.00703 0.00011 0.00000 0.00676 0.00676 -0.00027 D34 3.13638 0.00005 0.00000 0.00285 0.00285 3.13922 D35 3.13638 0.00005 0.00000 0.00285 0.00285 3.13922 D36 -0.00340 0.00000 0.00000 -0.00107 -0.00107 -0.00447 D37 -0.00923 0.00014 0.00000 0.01156 0.01156 0.00233 D38 -2.04672 0.00007 0.00000 0.01127 0.01128 -2.03545 D39 2.02315 0.00007 0.00000 0.01131 0.01131 2.03446 D40 -2.04673 0.00007 0.00000 0.01127 0.01128 -2.03545 D41 2.19896 0.00001 0.00000 0.01099 0.01100 2.20996 D42 -0.01434 0.00001 0.00000 0.01102 0.01102 -0.00332 D43 2.02315 0.00007 0.00000 0.01131 0.01131 2.03446 D44 -0.01434 0.00001 0.00000 0.01102 0.01102 -0.00332 D45 -2.22765 0.00001 0.00000 0.01106 0.01105 -2.21660 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.029187 0.001800 NO RMS Displacement 0.009221 0.001200 NO Predicted change in Energy=-1.457841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756560 -0.131498 0.008239 2 6 0 -1.913224 0.598179 0.000133 3 6 0 -1.913242 2.031785 -0.018954 4 6 0 -0.756596 2.761490 -0.027082 5 6 0 0.450447 2.009592 -0.017836 6 6 0 0.450464 0.620431 -0.001032 7 1 0 -0.735342 -1.215210 0.019144 8 1 0 -0.735405 3.845203 -0.037989 9 1 0 1.396001 2.549133 -0.022260 10 1 0 1.396032 0.080913 0.003372 11 6 0 -3.422079 0.526701 -0.000831 12 1 0 -3.868507 0.057632 -0.883809 13 1 0 -3.866477 0.080695 0.895461 14 6 0 -3.422099 2.103225 -0.017952 15 1 0 -3.868515 2.572284 0.865038 16 1 0 -3.866531 2.549221 -0.914232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367614 0.000000 3 C 2.453252 1.433733 0.000000 4 C 2.893204 2.453252 1.367614 0.000000 5 C 2.458009 2.753062 2.363793 1.422108 0.000000 6 C 1.422108 2.363793 2.753062 2.458009 1.389263 7 H 1.083974 2.162440 3.454255 3.977026 3.436104 8 H 3.977026 3.454255 2.162440 1.083974 2.185434 9 H 3.438056 3.841574 3.349440 2.163051 1.088667 10 H 2.163051 3.349440 3.841574 3.438056 2.148111 11 C 2.745597 1.510547 2.131242 3.478473 4.146771 12 H 3.242798 2.212844 2.910037 4.210561 4.818031 13 H 3.240953 2.210113 2.908270 4.208220 4.815661 14 C 3.478473 2.131242 1.510547 2.745597 3.873678 15 H 4.210559 2.910036 2.212843 3.242795 4.444043 16 H 4.208222 2.908271 2.210114 3.240955 4.441962 6 7 8 9 10 6 C 0.000000 7 H 2.185434 0.000000 8 H 3.436104 5.060735 0.000000 9 H 2.148111 4.326039 2.494581 0.000000 10 H 1.088667 2.494581 4.326039 2.468354 0.000000 11 C 3.873678 3.202063 4.269901 5.225379 4.838691 12 H 4.444047 3.500311 4.987728 5.887689 5.338820 13 H 4.441959 3.500187 4.984623 5.884647 5.337586 14 C 4.146771 4.269901 3.202063 4.838691 5.225379 15 H 4.818028 4.987727 3.500309 5.338816 5.887686 16 H 4.815664 4.984624 3.500189 5.337589 5.884651 11 12 13 14 15 11 C 0.000000 12 H 1.094976 0.000000 13 H 1.095332 1.779420 0.000000 14 C 1.576617 2.265710 2.263278 0.000000 15 H 2.265710 3.062995 2.491776 1.094976 0.000000 16 H 2.263278 2.491776 3.060819 1.095331 1.779420 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.704959 -1.446602 0.000538 2 6 0 -0.451696 -0.716866 0.001057 3 6 0 -0.451696 0.716866 -0.001060 4 6 0 0.704959 1.446602 -0.000538 5 6 0 1.911993 0.694631 -0.000180 6 6 0 1.911993 -0.694631 0.000180 7 1 0 0.726164 -2.530367 -0.001384 8 1 0 0.726164 2.530367 0.001383 9 1 0 2.857553 1.234175 0.001793 10 1 0 2.857553 -1.234175 -0.001791 11 6 0 -1.960552 -0.788308 -0.000770 12 1 0 -2.406976 -1.246888 -0.889242 13 1 0 -2.404965 -1.244887 0.890176 14 6 0 -1.960552 0.788308 0.000771 15 1 0 -2.406972 1.246888 0.889246 16 1 0 -2.404969 1.244887 -0.890173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146951 2.0987206 1.4485024 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7776080314 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000573 0.000000 0.000000 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.696618342040E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0028 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 0.000001414 -0.000000613 -0.000106681 2 6 -0.000000367 0.000003697 -0.000537501 3 6 -0.000000352 -0.000003695 0.000537846 4 6 0.000001419 0.000000612 0.000106222 5 6 -0.000002525 0.000001613 0.000162071 6 6 -0.000002527 -0.000001613 -0.000161978 7 1 0.000000005 0.000000415 0.000103748 8 1 0.000000003 -0.000000414 -0.000103598 9 1 0.000000144 -0.000000895 -0.000091042 10 1 0.000000145 0.000000896 0.000091017 11 6 0.000000202 0.000007362 0.000720775 12 1 0.000103119 0.000093798 -0.000051762 13 1 -0.000101990 -0.000094451 -0.000047365 14 6 0.000000181 -0.000007365 -0.000720832 15 1 0.000103104 -0.000093811 0.000051737 16 1 -0.000101973 0.000094465 0.000047344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720832 RMS 0.000194618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140813 RMS 0.000057004 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.07D-05 DEPred=-1.46D-05 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.0454D-01 1.7615D-01 Trust test= 7.32D-01 RLast= 5.87D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00732 0.01324 0.01337 0.01934 0.02022 Eigenvalues --- 0.02054 0.02167 0.02254 0.02280 0.04462 Eigenvalues --- 0.05016 0.05072 0.05288 0.07254 0.07656 Eigenvalues --- 0.07721 0.08050 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22625 0.23043 0.24610 Eigenvalues --- 0.25102 0.29102 0.31288 0.34200 0.34213 Eigenvalues --- 0.34248 0.34273 0.34967 0.34967 0.35518 Eigenvalues --- 0.35518 0.36012 0.40091 0.41500 0.46101 Eigenvalues --- 0.49489 0.50813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.25922130D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79039 0.20961 Iteration 1 RMS(Cart)= 0.00066790 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58441 0.00000 0.00000 0.00000 0.00000 2.58442 R2 2.68739 0.00000 0.00000 0.00000 0.00000 2.68739 R3 2.04841 0.00000 0.00000 0.00000 0.00000 2.04842 R4 2.70936 -0.00001 0.00000 -0.00002 -0.00002 2.70935 R5 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R6 2.58441 0.00000 0.00000 0.00000 0.00000 2.58442 R7 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R8 2.68739 0.00000 0.00000 0.00000 0.00000 2.68739 R9 2.04841 0.00000 0.00000 0.00000 0.00000 2.04842 R10 2.62533 0.00000 0.00000 0.00000 0.00000 2.62532 R11 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R12 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R13 2.06921 -0.00004 -0.00001 -0.00007 -0.00008 2.06912 R14 2.06988 0.00004 0.00001 0.00007 0.00009 2.06996 R15 2.97937 0.00000 0.00000 0.00000 0.00000 2.97938 R16 2.06921 -0.00004 -0.00001 -0.00007 -0.00008 2.06912 R17 2.06988 0.00004 0.00001 0.00007 0.00009 2.06996 A1 2.02161 0.00000 0.00000 0.00000 0.00000 2.02160 A2 2.15319 0.00000 0.00000 0.00000 0.00000 2.15319 A3 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A4 2.13363 0.00000 0.00000 0.00001 0.00000 2.13363 A5 2.53144 0.00000 0.00001 0.00000 0.00000 2.53144 A6 1.61811 0.00000 0.00000 0.00000 0.00000 1.61811 A7 2.13363 0.00000 0.00000 0.00001 0.00000 2.13363 A8 1.61811 0.00000 0.00000 0.00000 0.00000 1.61811 A9 2.53144 0.00000 0.00001 0.00000 0.00000 2.53144 A10 2.02161 0.00000 0.00000 0.00000 0.00000 2.02160 A11 2.15319 0.00000 0.00000 0.00000 0.00000 2.15319 A12 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A13 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A14 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A15 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A16 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A17 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A18 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A19 2.01311 -0.00008 -0.00004 -0.00120 -0.00124 2.01187 A20 2.00867 0.00008 0.00004 0.00120 0.00123 2.00990 A21 1.52348 0.00000 -0.00001 0.00000 0.00000 1.52348 A22 1.89653 0.00000 0.00000 0.00001 0.00001 1.89655 A23 2.00380 -0.00010 -0.00007 -0.00103 -0.00111 2.00269 A24 1.99989 0.00010 0.00007 0.00103 0.00110 2.00099 A25 1.52348 0.00000 -0.00001 0.00000 0.00000 1.52348 A26 2.01311 -0.00008 -0.00004 -0.00120 -0.00124 2.01187 A27 2.00867 0.00008 0.00004 0.00120 0.00123 2.00990 A28 2.00380 -0.00010 -0.00007 -0.00103 -0.00111 2.00269 A29 1.99989 0.00010 0.00007 0.00103 0.00110 2.00099 A30 1.89653 0.00000 0.00000 0.00001 0.00001 1.89655 D1 0.00189 0.00001 0.00113 -0.00240 -0.00127 0.00062 D2 3.13884 0.00011 0.00166 0.00115 0.00281 -3.14153 D3 -3.13773 -0.00008 0.00046 -0.00419 -0.00373 -3.14146 D4 -0.00078 0.00003 0.00100 -0.00064 0.00035 -0.00042 D5 -0.00045 0.00001 0.00054 -0.00035 0.00019 -0.00026 D6 -3.13997 -0.00005 -0.00027 -0.00117 -0.00144 -3.14141 D7 3.13923 0.00009 0.00119 0.00139 0.00258 -3.14138 D8 -0.00029 0.00003 0.00038 0.00057 0.00095 0.00065 D9 -0.00276 -0.00002 -0.00205 0.00397 0.00192 -0.00084 D10 3.14150 -0.00008 -0.00236 0.00193 -0.00043 3.14107 D11 3.14149 -0.00008 -0.00236 0.00193 -0.00042 3.14107 D12 0.00256 -0.00014 -0.00266 -0.00011 -0.00277 -0.00021 D13 -1.11109 -0.00008 0.00201 -0.00428 -0.00227 -1.11335 D14 1.11919 -0.00008 0.00201 -0.00427 -0.00226 1.11694 D15 -3.14012 0.00005 0.00210 -0.00290 -0.00081 -3.14093 D16 2.02658 0.00000 0.00246 -0.00127 0.00119 2.02777 D17 -2.02633 0.00001 0.00247 -0.00126 0.00120 -2.02512 D18 -0.00246 0.00013 0.00255 0.00010 0.00265 0.00020 D19 0.00189 0.00001 0.00113 -0.00240 -0.00127 0.00062 D20 -3.13773 -0.00008 0.00046 -0.00419 -0.00373 -3.14147 D21 3.13883 0.00011 0.00166 0.00115 0.00282 -3.14154 D22 -0.00079 0.00003 0.00100 -0.00064 0.00036 -0.00043 D23 -0.00246 0.00013 0.00255 0.00010 0.00265 0.00020 D24 2.02658 0.00000 0.00246 -0.00127 0.00119 2.02777 D25 -2.02633 0.00001 0.00247 -0.00126 0.00120 -2.02512 D26 -3.14011 0.00005 0.00210 -0.00291 -0.00081 -3.14092 D27 -1.11108 -0.00008 0.00201 -0.00428 -0.00227 -1.11335 D28 1.11920 -0.00008 0.00201 -0.00427 -0.00226 1.11694 D29 -0.00045 0.00001 0.00054 -0.00035 0.00019 -0.00026 D30 -3.13997 -0.00005 -0.00027 -0.00117 -0.00144 -3.14141 D31 3.13923 0.00009 0.00119 0.00139 0.00258 -3.14138 D32 -0.00029 0.00003 0.00038 0.00057 0.00094 0.00065 D33 -0.00027 -0.00002 -0.00142 0.00178 0.00036 0.00009 D34 3.13922 0.00004 -0.00060 0.00261 0.00201 3.14124 D35 3.13922 0.00004 -0.00060 0.00261 0.00201 3.14124 D36 -0.00447 0.00010 0.00022 0.00344 0.00367 -0.00080 D37 0.00233 -0.00013 -0.00242 -0.00010 -0.00252 -0.00019 D38 -2.03545 -0.00002 -0.00236 0.00143 -0.00093 -2.03638 D39 2.03446 -0.00003 -0.00237 0.00142 -0.00095 2.03351 D40 -2.03545 -0.00002 -0.00236 0.00143 -0.00093 -2.03638 D41 2.20996 0.00008 -0.00230 0.00296 0.00065 2.21061 D42 -0.00332 0.00008 -0.00231 0.00295 0.00063 -0.00268 D43 2.03446 -0.00003 -0.00237 0.00142 -0.00095 2.03351 D44 -0.00332 0.00008 -0.00231 0.00295 0.00063 -0.00268 D45 -2.21660 0.00008 -0.00232 0.00293 0.00061 -2.21598 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002541 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-2.877994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756562 -0.131513 0.006895 2 6 0 -1.913225 0.598168 -0.001082 3 6 0 -1.913243 2.031796 -0.017737 4 6 0 -0.756598 2.761505 -0.025738 5 6 0 0.450442 2.009597 -0.017295 6 6 0 0.450459 0.620425 -0.001573 7 1 0 -0.735344 -1.215209 0.019360 8 1 0 -0.735407 3.845202 -0.038204 9 1 0 1.395997 2.549124 -0.023033 10 1 0 1.396028 0.080922 0.004144 11 6 0 -3.422079 0.526710 -0.000078 12 1 0 -3.868425 0.057909 -0.883184 13 1 0 -3.866545 0.080435 0.896103 14 6 0 -3.422098 2.103217 -0.018704 15 1 0 -3.868434 2.572007 0.864413 16 1 0 -3.866598 2.549480 -0.914874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367614 0.000000 3 C 2.453247 1.433724 0.000000 4 C 2.893203 2.453247 1.367614 0.000000 5 C 2.458007 2.753055 2.363789 1.422105 0.000000 6 C 1.422105 2.363789 2.753055 2.458007 1.389261 7 H 1.083975 2.162442 3.454252 3.977027 3.436104 8 H 3.977027 3.454252 2.162442 1.083975 2.185434 9 H 3.438055 3.841570 3.349436 2.163049 1.088667 10 H 2.163049 3.349436 3.841570 3.438055 2.148111 11 C 2.745594 1.510545 2.131240 3.478471 4.146766 12 H 3.242193 2.211966 2.909977 4.210477 4.817828 13 H 3.241544 2.210984 2.908316 4.208289 4.815842 14 C 3.478471 2.131240 1.510545 2.745594 3.873672 15 H 4.210476 2.909977 2.211965 3.242191 4.443693 16 H 4.208290 2.908316 2.210984 3.241546 4.442292 6 7 8 9 10 6 C 0.000000 7 H 2.185434 0.000000 8 H 3.436104 5.060738 0.000000 9 H 2.148111 4.326039 2.494581 0.000000 10 H 1.088667 2.494581 4.326039 2.468351 0.000000 11 C 3.873672 3.202062 4.269900 5.225375 4.838687 12 H 4.443695 3.500230 4.987322 5.887288 5.338759 13 H 4.442290 3.500256 4.985019 5.885030 5.337627 14 C 4.146766 4.269900 3.202062 4.838687 5.225375 15 H 4.817826 4.987321 3.500228 5.338757 5.887285 16 H 4.815844 4.985020 3.500257 5.337630 5.885033 11 12 13 14 15 11 C 0.000000 12 H 1.094932 0.000000 13 H 1.095377 1.779430 0.000000 14 C 1.576617 2.264910 2.264078 0.000000 15 H 2.264910 3.061827 2.491774 1.094932 0.000000 16 H 2.264078 2.491774 3.061996 1.095377 1.779430 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.704958 -1.446601 -0.000257 2 6 0 -0.451695 -0.716862 0.000113 3 6 0 -0.451695 0.716862 -0.000116 4 6 0 0.704958 1.446601 0.000257 5 6 0 1.911989 0.694631 0.000098 6 6 0 1.911989 -0.694631 -0.000097 7 1 0 0.726162 -2.530369 -0.000208 8 1 0 0.726162 2.530369 0.000207 9 1 0 2.857551 1.234176 0.000552 10 1 0 2.857551 -1.234176 -0.000550 11 6 0 -1.960550 -0.788309 0.000282 12 1 0 -2.406893 -1.246956 -0.888141 13 1 0 -2.405032 -1.244815 0.891287 14 6 0 -1.960550 0.788309 -0.000281 15 1 0 -2.406890 1.246956 0.888144 16 1 0 -2.405035 1.244815 -0.891284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147022 2.0987272 1.4485063 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7777531243 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.696585172811E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0028 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 0.000001348 -0.000000382 0.000049552 2 6 -0.000000337 0.000003271 -0.000102515 3 6 -0.000000334 -0.000003269 0.000102738 4 6 0.000001347 0.000000381 -0.000049765 5 6 -0.000000692 0.000002064 0.000046093 6 6 -0.000000693 -0.000002064 -0.000046082 7 1 -0.000000118 -0.000000350 -0.000011384 8 1 -0.000000118 0.000000350 0.000011451 9 1 0.000000232 -0.000000126 -0.000016056 10 1 0.000000232 0.000000126 0.000016052 11 6 -0.000000643 0.000002619 0.000304100 12 1 0.000007713 0.000005754 -0.000074629 13 1 -0.000007502 -0.000007169 -0.000074202 14 6 -0.000000650 -0.000002619 -0.000304152 15 1 0.000007708 -0.000005771 0.000074613 16 1 -0.000007494 0.000007185 0.000074186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304152 RMS 0.000070505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054744 RMS 0.000017529 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.32D-06 DEPred=-2.88D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8430D-02 Trust test= 1.15D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00657 0.01324 0.01340 0.01934 0.02017 Eigenvalues --- 0.02041 0.02167 0.02280 0.02452 0.04098 Eigenvalues --- 0.05016 0.05072 0.05287 0.06764 0.07254 Eigenvalues --- 0.07659 0.08050 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22625 0.23043 0.24610 Eigenvalues --- 0.25102 0.29102 0.31288 0.34200 0.34223 Eigenvalues --- 0.34248 0.34967 0.34967 0.34973 0.35518 Eigenvalues --- 0.35518 0.36012 0.40091 0.41500 0.46101 Eigenvalues --- 0.49489 0.50813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.04511966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25801 -0.20858 -0.04943 Iteration 1 RMS(Cart)= 0.00060617 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58442 0.00000 0.00000 0.00000 0.00000 2.58442 R2 2.68739 0.00000 0.00000 0.00000 0.00000 2.68739 R3 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R4 2.70935 0.00000 0.00000 -0.00001 -0.00001 2.70934 R5 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R6 2.58442 0.00000 0.00000 0.00000 0.00000 2.58442 R7 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R8 2.68739 0.00000 0.00000 0.00000 0.00000 2.68739 R9 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R10 2.62532 0.00000 0.00000 0.00000 0.00000 2.62533 R11 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R12 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R13 2.06912 0.00005 -0.00002 0.00022 0.00020 2.06932 R14 2.06996 -0.00005 0.00002 -0.00022 -0.00020 2.06976 R15 2.97938 0.00000 0.00000 0.00000 0.00000 2.97938 R16 2.06912 0.00005 -0.00002 0.00022 0.00020 2.06932 R17 2.06996 -0.00005 0.00002 -0.00022 -0.00020 2.06976 A1 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A2 2.15319 0.00000 0.00000 0.00000 0.00000 2.15319 A3 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A4 2.13363 0.00000 0.00000 0.00000 0.00000 2.13363 A5 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 A6 1.61811 0.00000 0.00000 0.00000 0.00000 1.61811 A7 2.13363 0.00000 0.00000 0.00000 0.00000 2.13363 A8 1.61811 0.00000 0.00000 0.00000 0.00000 1.61811 A9 2.53144 0.00000 0.00000 0.00000 0.00000 2.53144 A10 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A11 2.15319 0.00000 0.00000 0.00000 0.00000 2.15319 A12 2.10839 0.00000 0.00000 0.00000 0.00000 2.10839 A13 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A14 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A15 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A16 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A17 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A18 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A19 2.01187 -0.00002 -0.00031 -0.00038 -0.00069 2.01118 A20 2.00990 0.00002 0.00031 0.00038 0.00069 2.01059 A21 1.52348 0.00000 0.00000 0.00000 0.00000 1.52348 A22 1.89655 0.00000 0.00000 0.00000 0.00001 1.89655 A23 2.00269 -0.00003 -0.00027 -0.00036 -0.00063 2.00206 A24 2.00099 0.00003 0.00027 0.00036 0.00063 2.00162 A25 1.52348 0.00000 0.00000 0.00000 0.00000 1.52348 A26 2.01187 -0.00002 -0.00031 -0.00038 -0.00069 2.01118 A27 2.00990 0.00002 0.00031 0.00038 0.00069 2.01059 A28 2.00269 -0.00003 -0.00027 -0.00036 -0.00063 2.00206 A29 2.00099 0.00003 0.00027 0.00036 0.00063 2.00162 A30 1.89655 0.00000 0.00000 0.00000 0.00001 1.89655 D1 0.00062 0.00000 -0.00059 -0.00016 -0.00075 -0.00014 D2 -3.14153 0.00002 0.00033 -0.00026 0.00008 -3.14145 D3 -3.14146 0.00000 -0.00107 0.00069 -0.00038 3.14134 D4 -0.00042 0.00002 -0.00014 0.00060 0.00045 0.00003 D5 -0.00026 0.00001 -0.00008 0.00047 0.00039 0.00013 D6 -3.14141 -0.00001 -0.00031 0.00007 -0.00024 3.14153 D7 -3.14138 0.00001 0.00038 -0.00036 0.00002 -3.14136 D8 0.00065 -0.00001 0.00015 -0.00076 -0.00061 0.00004 D9 -0.00084 -0.00001 0.00098 0.00002 0.00100 0.00015 D10 3.14107 -0.00002 0.00045 0.00007 0.00052 3.14159 D11 3.14107 -0.00002 0.00045 0.00008 0.00052 3.14159 D12 -0.00021 -0.00003 -0.00009 0.00013 0.00004 -0.00016 D13 -1.11335 -0.00003 -0.00106 -0.00052 -0.00157 -1.11493 D14 1.11694 -0.00002 -0.00106 -0.00051 -0.00157 1.11537 D15 -3.14093 0.00001 -0.00070 -0.00004 -0.00074 3.14151 D16 2.02777 -0.00001 -0.00027 -0.00060 -0.00087 2.02690 D17 -2.02512 -0.00001 -0.00027 -0.00059 -0.00087 -2.02599 D18 0.00020 0.00003 0.00008 -0.00013 -0.00004 0.00016 D19 0.00062 0.00000 -0.00059 -0.00016 -0.00075 -0.00014 D20 -3.14147 0.00000 -0.00107 0.00069 -0.00038 3.14134 D21 -3.14154 0.00002 0.00033 -0.00026 0.00008 -3.14146 D22 -0.00043 0.00002 -0.00014 0.00060 0.00046 0.00002 D23 0.00020 0.00003 0.00008 -0.00013 -0.00004 0.00016 D24 2.02777 -0.00001 -0.00027 -0.00060 -0.00087 2.02690 D25 -2.02512 -0.00001 -0.00027 -0.00059 -0.00086 -2.02599 D26 -3.14092 0.00001 -0.00070 -0.00004 -0.00075 3.14152 D27 -1.11335 -0.00003 -0.00106 -0.00052 -0.00158 -1.11493 D28 1.11694 -0.00002 -0.00106 -0.00051 -0.00157 1.11537 D29 -0.00026 0.00001 -0.00008 0.00047 0.00039 0.00013 D30 -3.14141 -0.00001 -0.00031 0.00007 -0.00024 3.14153 D31 -3.14138 0.00001 0.00038 -0.00036 0.00002 -3.14136 D32 0.00065 -0.00001 0.00015 -0.00076 -0.00061 0.00004 D33 0.00009 -0.00001 0.00043 -0.00065 -0.00022 -0.00013 D34 3.14124 0.00000 0.00066 -0.00024 0.00042 -3.14153 D35 3.14124 0.00000 0.00066 -0.00024 0.00042 -3.14153 D36 -0.00080 0.00002 0.00089 0.00017 0.00106 0.00026 D37 -0.00019 -0.00002 -0.00008 0.00012 0.00004 -0.00015 D38 -2.03638 0.00000 0.00032 0.00060 0.00092 -2.03546 D39 2.03351 0.00000 0.00031 0.00060 0.00091 2.03442 D40 -2.03638 0.00000 0.00032 0.00060 0.00092 -2.03546 D41 2.21061 0.00003 0.00071 0.00109 0.00180 2.21242 D42 -0.00268 0.00003 0.00071 0.00109 0.00180 -0.00089 D43 2.03351 0.00000 0.00031 0.00060 0.00092 2.03442 D44 -0.00268 0.00003 0.00071 0.00109 0.00180 -0.00089 D45 -2.21598 0.00003 0.00070 0.00108 0.00179 -2.21419 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-2.753379D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3676 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4221 -DE/DX = 0.0 ! ! R3 R(1,7) 1.084 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4337 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5105 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3676 -DE/DX = 0.0 ! ! R7 R(3,14) 1.5105 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4221 -DE/DX = 0.0 ! ! R9 R(4,8) 1.084 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0949 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.0954 -DE/DX = -0.0001 ! ! R15 R(11,14) 1.5766 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0949 -DE/DX = 0.0001 ! ! R17 R(14,16) 1.0954 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 115.8294 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3689 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2481 -DE/DX = 0.0 ! ! A5 A(1,2,11) 145.0409 -DE/DX = 0.0 ! ! A6 A(3,2,11) 92.711 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.2481 -DE/DX = 0.0 ! ! A8 A(2,3,14) 92.711 -DE/DX = 0.0 ! ! A9 A(4,3,14) 145.0409 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.8294 -DE/DX = 0.0 ! ! A11 A(3,4,8) 123.3689 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.8017 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9226 -DE/DX = 0.0 ! ! A14 A(4,5,9) 118.368 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7094 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9226 -DE/DX = 0.0 ! ! A17 A(1,6,10) 118.368 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.7094 -DE/DX = 0.0 ! ! A19 A(2,11,12) 115.2716 -DE/DX = 0.0 ! ! A20 A(2,11,13) 115.1588 -DE/DX = 0.0 ! ! A21 A(2,11,14) 87.289 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.6643 -DE/DX = 0.0 ! ! A23 A(12,11,14) 114.7457 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.6484 -DE/DX = 0.0 ! ! A25 A(3,14,11) 87.289 -DE/DX = 0.0 ! ! A26 A(3,14,15) 115.2716 -DE/DX = 0.0 ! ! A27 A(3,14,16) 115.1588 -DE/DX = 0.0 ! ! A28 A(11,14,15) 114.7457 -DE/DX = 0.0 ! ! A29 A(11,14,16) 114.6484 -DE/DX = 0.0 ! ! A30 A(15,14,16) 108.6643 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0353 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9963 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0073 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -0.0243 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0149 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0102 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9877 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0374 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0483 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.97 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.9698 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.0118 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -63.7905 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 63.9958 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) 180.0381 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 116.1827 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -116.031 -DE/DX = 0.0 ! ! D18 D(3,2,11,14) 0.0113 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0353 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 180.0073 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) -179.9967 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -0.0248 -DE/DX = 0.0 ! ! D23 D(2,3,14,11) 0.0113 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) 116.1827 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) -116.031 -DE/DX = 0.0 ! ! D26 D(4,3,14,11) 180.0385 -DE/DX = 0.0 ! ! D27 D(4,3,14,15) -63.7901 -DE/DX = 0.0 ! ! D28 D(4,3,14,16) 63.9961 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.015 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 180.0102 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.9877 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0375 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0052 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0203 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0204 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0458 -DE/DX = 0.0 ! ! D37 D(2,11,14,3) -0.0108 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) -116.6759 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) 116.5115 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) -116.676 -DE/DX = 0.0 ! ! D41 D(12,11,14,15) 126.6589 -DE/DX = 0.0 ! ! D42 D(12,11,14,16) -0.1537 -DE/DX = 0.0 ! ! D43 D(13,11,14,3) 116.5114 -DE/DX = 0.0 ! ! D44 D(13,11,14,15) -0.1537 -DE/DX = 0.0 ! ! D45 D(13,11,14,16) -126.9664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756562 -0.131513 0.006895 2 6 0 -1.913225 0.598168 -0.001082 3 6 0 -1.913243 2.031796 -0.017737 4 6 0 -0.756598 2.761505 -0.025738 5 6 0 0.450442 2.009597 -0.017295 6 6 0 0.450459 0.620425 -0.001573 7 1 0 -0.735344 -1.215209 0.019360 8 1 0 -0.735407 3.845202 -0.038204 9 1 0 1.395997 2.549124 -0.023033 10 1 0 1.396028 0.080922 0.004144 11 6 0 -3.422079 0.526710 -0.000078 12 1 0 -3.868425 0.057909 -0.883184 13 1 0 -3.866545 0.080435 0.896103 14 6 0 -3.422098 2.103217 -0.018704 15 1 0 -3.868434 2.572007 0.864413 16 1 0 -3.866598 2.549480 -0.914874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367614 0.000000 3 C 2.453247 1.433724 0.000000 4 C 2.893203 2.453247 1.367614 0.000000 5 C 2.458007 2.753055 2.363789 1.422105 0.000000 6 C 1.422105 2.363789 2.753055 2.458007 1.389261 7 H 1.083975 2.162442 3.454252 3.977027 3.436104 8 H 3.977027 3.454252 2.162442 1.083975 2.185434 9 H 3.438055 3.841570 3.349436 2.163049 1.088667 10 H 2.163049 3.349436 3.841570 3.438055 2.148111 11 C 2.745594 1.510545 2.131240 3.478471 4.146766 12 H 3.242193 2.211966 2.909977 4.210477 4.817828 13 H 3.241544 2.210984 2.908316 4.208289 4.815842 14 C 3.478471 2.131240 1.510545 2.745594 3.873672 15 H 4.210476 2.909977 2.211965 3.242191 4.443693 16 H 4.208290 2.908316 2.210984 3.241546 4.442292 6 7 8 9 10 6 C 0.000000 7 H 2.185434 0.000000 8 H 3.436104 5.060738 0.000000 9 H 2.148111 4.326039 2.494581 0.000000 10 H 1.088667 2.494581 4.326039 2.468351 0.000000 11 C 3.873672 3.202062 4.269900 5.225375 4.838687 12 H 4.443695 3.500230 4.987322 5.887288 5.338759 13 H 4.442290 3.500256 4.985019 5.885030 5.337627 14 C 4.146766 4.269900 3.202062 4.838687 5.225375 15 H 4.817826 4.987321 3.500228 5.338757 5.887285 16 H 4.815844 4.985020 3.500257 5.337630 5.885033 11 12 13 14 15 11 C 0.000000 12 H 1.094932 0.000000 13 H 1.095377 1.779430 0.000000 14 C 1.576617 2.264910 2.264078 0.000000 15 H 2.264910 3.061827 2.491774 1.094932 0.000000 16 H 2.264078 2.491774 3.061996 1.095377 1.779430 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.704958 -1.446601 -0.000257 2 6 0 -0.451695 -0.716862 0.000113 3 6 0 -0.451695 0.716862 -0.000116 4 6 0 0.704958 1.446601 0.000257 5 6 0 1.911989 0.694631 0.000098 6 6 0 1.911989 -0.694631 -0.000097 7 1 0 0.726162 -2.530369 -0.000208 8 1 0 0.726162 2.530369 0.000207 9 1 0 2.857551 1.234176 0.000552 10 1 0 2.857551 -1.234176 -0.000550 11 6 0 -1.960550 -0.788309 0.000282 12 1 0 -2.406893 -1.246956 -0.888141 13 1 0 -2.405032 -1.244815 0.891287 14 6 0 -1.960550 0.788309 -0.000281 15 1 0 -2.406890 1.246956 0.888144 16 1 0 -2.405035 1.244815 -0.891284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147022 2.0987272 1.4485063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.12247 -1.04641 -0.95118 -0.87811 -0.82467 Alpha occ. eigenvalues -- -0.75860 -0.71640 -0.62770 -0.58953 -0.57129 Alpha occ. eigenvalues -- -0.55908 -0.50455 -0.50013 -0.46974 -0.46445 Alpha occ. eigenvalues -- -0.46398 -0.42835 -0.41441 -0.35236 -0.33766 Alpha virt. eigenvalues -- 0.01762 0.01822 0.10109 0.12042 0.13124 Alpha virt. eigenvalues -- 0.13617 0.17500 0.18378 0.19063 0.19501 Alpha virt. eigenvalues -- 0.19821 0.20425 0.21358 0.21900 0.22026 Alpha virt. eigenvalues -- 0.22683 0.22844 0.22891 0.23585 0.23801 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12247 -1.04641 -0.95118 -0.87811 -0.82467 1 1 C 1S 0.23619 0.28275 0.47865 -0.18421 -0.09313 2 1PX -0.05215 0.09145 -0.01470 0.19599 -0.19522 3 1PY 0.11043 0.09337 0.02171 -0.01148 0.00090 4 1PZ 0.00003 0.00003 0.00005 -0.00003 0.00004 5 2 C 1S 0.45040 -0.03052 0.25677 -0.25665 0.21038 6 1PX -0.02939 0.24141 0.10395 -0.17369 -0.13934 7 1PY 0.12346 -0.05462 -0.17681 -0.01116 -0.12194 8 1PZ -0.00003 -0.00002 -0.00003 0.00005 0.00009 9 3 C 1S 0.45040 -0.03052 -0.25677 -0.25665 -0.21038 10 1PX -0.02939 0.24141 -0.10395 -0.17369 0.13934 11 1PY -0.12346 0.05462 -0.17681 0.01116 -0.12194 12 1PZ 0.00003 0.00002 -0.00003 -0.00005 0.00009 13 4 C 1S 0.23619 0.28275 -0.47865 -0.18421 0.09313 14 1PX -0.05215 0.09145 0.01470 0.19599 0.19522 15 1PY -0.11043 -0.09337 0.02171 0.01148 0.00090 16 1PZ -0.00003 -0.00003 0.00005 0.00003 0.00004 17 5 C 1S 0.18817 0.40972 -0.22715 0.37058 0.19837 18 1PX -0.08231 -0.07828 0.09910 0.15860 -0.01691 19 1PY -0.03886 -0.07785 -0.16673 -0.14544 0.13890 20 1PZ 0.00000 0.00000 -0.00003 0.00000 0.00005 21 6 C 1S 0.18817 0.40972 0.22715 0.37058 -0.19837 22 1PX -0.08231 -0.07828 -0.09910 0.15860 0.01691 23 1PY 0.03886 0.07785 -0.16673 0.14544 0.13890 24 1PZ 0.00000 0.00000 -0.00003 0.00000 0.00005 25 7 H 1S 0.06204 0.08670 0.20869 -0.07425 -0.04548 26 8 H 1S 0.06204 0.08670 -0.20869 -0.07425 0.04548 27 9 H 1S 0.04767 0.13850 -0.10230 0.20519 0.12001 28 10 H 1S 0.04767 0.13850 0.10230 0.20519 -0.12001 29 11 C 1S 0.33553 -0.31385 0.09817 0.23686 0.40023 30 1PX 0.11184 -0.02712 0.04610 -0.11031 0.03464 31 1PY 0.09793 -0.08207 -0.05238 0.04620 -0.19920 32 1PZ 0.00000 0.00000 0.00002 0.00001 0.00016 33 12 H 1S 0.11360 -0.11840 0.04726 0.12192 0.22167 34 13 H 1S 0.11371 -0.11843 0.04724 0.12182 0.22151 35 14 C 1S 0.33553 -0.31385 -0.09817 0.23686 -0.40023 36 1PX 0.11184 -0.02712 -0.04610 -0.11031 -0.03464 37 1PY -0.09793 0.08207 -0.05238 -0.04620 -0.19920 38 1PZ 0.00000 0.00000 0.00002 -0.00001 0.00016 39 15 H 1S 0.11360 -0.11840 -0.04726 0.12192 -0.22167 40 16 H 1S 0.11371 -0.11843 -0.04724 0.12182 -0.22151 6 7 8 9 10 O O O O O Eigenvalues -- -0.75860 -0.71640 -0.62770 -0.58953 -0.57129 1 1 C 1S 0.30762 -0.10656 -0.05911 -0.00008 0.03445 2 1PX 0.04689 0.30747 -0.02231 0.00003 0.39641 3 1PY -0.18968 -0.00370 0.30866 0.00008 0.03426 4 1PZ 0.00001 -0.00002 0.00004 0.12656 -0.00005 5 2 C 1S -0.19379 -0.18992 -0.07220 0.00015 -0.10872 6 1PX 0.05513 -0.14975 0.22215 -0.00006 -0.11098 7 1PY -0.27218 0.13280 0.00944 -0.00001 0.28034 8 1PZ 0.00001 0.00012 -0.00002 0.26080 0.00003 9 3 C 1S -0.19379 0.18992 -0.07220 -0.00015 -0.10872 10 1PX 0.05513 0.14975 0.22215 0.00006 -0.11098 11 1PY 0.27218 0.13280 -0.00944 0.00000 -0.28034 12 1PZ -0.00001 0.00012 0.00002 0.26080 -0.00003 13 4 C 1S 0.30762 0.10656 -0.05911 0.00008 0.03445 14 1PX 0.04689 -0.30747 -0.02231 -0.00003 0.39641 15 1PY 0.18968 -0.00370 -0.30866 0.00008 -0.03426 16 1PZ -0.00001 -0.00002 -0.00004 0.12656 0.00005 17 5 C 1S -0.07644 -0.28173 -0.02578 -0.00008 0.00047 18 1PX -0.11271 -0.07808 -0.28305 -0.00004 -0.30217 19 1PY 0.19902 -0.19032 -0.20205 -0.00005 0.24426 20 1PZ 0.00002 -0.00008 -0.00006 0.06660 0.00004 21 6 C 1S -0.07644 0.28173 -0.02578 0.00008 0.00047 22 1PX -0.11271 0.07808 -0.28305 0.00004 -0.30217 23 1PY -0.19902 -0.19032 0.20205 -0.00005 -0.24426 24 1PZ -0.00002 -0.00008 0.00006 0.06660 -0.00004 25 7 H 1S 0.25338 -0.04389 -0.22977 -0.00010 -0.00084 26 8 H 1S 0.25338 0.04389 -0.22977 0.00010 -0.00084 27 9 H 1S -0.03298 -0.22961 -0.23994 -0.00007 -0.09679 28 10 H 1S -0.03298 0.22961 -0.23994 0.00007 -0.09679 29 11 C 1S 0.19205 0.23893 0.07043 -0.00012 0.00070 30 1PX -0.19881 -0.10698 -0.27009 0.00041 0.02966 31 1PY -0.05994 -0.12517 -0.06383 0.00039 0.25015 32 1PZ 0.00000 0.00015 -0.00008 0.50962 0.00012 33 12 H 1S 0.15679 0.16955 0.12698 -0.27545 -0.08385 34 13 H 1S 0.15648 0.16935 0.12651 0.27558 -0.08335 35 14 C 1S 0.19205 -0.23893 0.07043 0.00012 0.00070 36 1PX -0.19881 0.10698 -0.27009 -0.00041 0.02966 37 1PY 0.05994 -0.12517 0.06383 0.00039 -0.25015 38 1PZ 0.00000 0.00015 0.00008 0.50962 -0.00012 39 15 H 1S 0.15679 -0.16955 0.12698 0.27545 -0.08385 40 16 H 1S 0.15648 -0.16935 0.12651 -0.27558 -0.08335 11 12 13 14 15 O O O O O Eigenvalues -- -0.55908 -0.50455 -0.50013 -0.46974 -0.46445 1 1 C 1S -0.13381 0.10938 -0.03079 0.00015 -0.00014 2 1PX -0.07982 0.11761 -0.00648 -0.00112 -0.00004 3 1PY 0.43251 0.28368 0.13102 -0.00012 -0.00015 4 1PZ -0.00005 0.00027 -0.00013 0.09153 0.39428 5 2 C 1S 0.22605 -0.12233 0.07106 -0.00034 0.00015 6 1PX 0.02124 0.23571 0.24110 0.00169 -0.00008 7 1PY -0.08302 0.07465 0.21449 0.00015 -0.00007 8 1PZ -0.00017 0.00022 -0.00022 0.13561 0.29712 9 3 C 1S -0.22605 0.12233 0.07106 -0.00034 -0.00014 10 1PX -0.02124 -0.23571 0.24110 0.00169 0.00006 11 1PY -0.08302 0.07465 -0.21449 -0.00015 -0.00006 12 1PZ -0.00017 0.00022 0.00022 -0.13561 0.29712 13 4 C 1S 0.13381 -0.10938 -0.03079 0.00015 0.00014 14 1PX 0.07982 -0.11761 -0.00648 -0.00112 0.00005 15 1PY 0.43251 0.28368 -0.13102 0.00012 -0.00016 16 1PZ -0.00005 0.00027 0.00013 -0.09153 0.39428 17 5 C 1S -0.17165 0.03719 -0.05605 -0.00027 -0.00010 18 1PX -0.05734 0.34495 0.22398 0.00101 -0.00025 19 1PY -0.06819 0.03875 0.40031 -0.00028 -0.00012 20 1PZ -0.00013 0.00031 0.00016 -0.03144 0.44268 21 6 C 1S 0.17165 -0.03719 -0.05605 -0.00027 0.00011 22 1PX 0.05734 -0.34495 0.22398 0.00101 0.00024 23 1PY -0.06819 0.03875 -0.40031 0.00028 -0.00014 24 1PZ -0.00013 0.00031 -0.00016 0.03144 0.44268 25 7 H 1S -0.37339 -0.14737 -0.11395 0.00016 0.00003 26 8 H 1S 0.37339 0.14737 -0.11395 0.00016 -0.00005 27 9 H 1S -0.14885 0.26260 0.26654 0.00041 -0.00015 28 10 H 1S 0.14885 -0.26260 0.26654 0.00041 0.00015 29 11 C 1S -0.02651 0.01861 -0.01943 0.00013 -0.00006 30 1PX 0.14680 -0.28071 -0.24581 -0.00140 0.00010 31 1PY 0.03044 -0.04773 -0.04125 0.00307 -0.00012 32 1PZ -0.00027 0.00020 -0.00073 0.51321 -0.18075 33 12 H 1S -0.06344 0.10887 0.07989 -0.32325 0.11737 34 13 H 1S -0.06350 0.10865 0.07864 0.32303 -0.11768 35 14 C 1S 0.02651 -0.01861 -0.01943 0.00013 0.00006 36 1PX -0.14680 0.28071 -0.24581 -0.00140 -0.00008 37 1PY 0.03044 -0.04773 0.04125 -0.00307 -0.00006 38 1PZ -0.00027 0.00020 0.00073 -0.51321 -0.18075 39 15 H 1S 0.06344 -0.10887 0.07989 -0.32325 -0.11736 40 16 H 1S 0.06350 -0.10865 0.07864 0.32303 0.11769 16 17 18 19 20 O O O O O Eigenvalues -- -0.46398 -0.42835 -0.41441 -0.35236 -0.33766 1 1 C 1S 0.03381 0.01490 -0.02645 -0.00008 -0.00001 2 1PX -0.16409 0.30461 0.07365 0.00006 -0.00007 3 1PY -0.12222 0.01675 -0.28031 -0.00005 0.00001 4 1PZ -0.00057 -0.00007 0.00017 0.57073 -0.08987 5 2 C 1S -0.05489 0.06401 0.04546 0.00006 -0.00010 6 1PX 0.19778 -0.33487 0.03008 0.00002 -0.00003 7 1PY 0.07760 0.02882 0.43814 -0.00007 -0.00001 8 1PZ -0.00087 -0.00008 0.00024 0.29689 -0.47501 9 3 C 1S -0.05489 -0.06401 0.04546 0.00006 0.00010 10 1PX 0.19778 0.33487 0.03008 0.00002 0.00003 11 1PY -0.07760 0.02882 -0.43814 0.00008 -0.00001 12 1PZ 0.00090 -0.00008 -0.00024 -0.29689 -0.47501 13 4 C 1S 0.03381 -0.01490 -0.02645 -0.00008 0.00001 14 1PX -0.16409 -0.30461 0.07365 0.00006 0.00007 15 1PY 0.12222 0.01675 0.28031 0.00005 0.00001 16 1PZ 0.00061 -0.00007 -0.00017 -0.57073 -0.08987 17 5 C 1S -0.03249 0.00152 -0.01518 0.00003 -0.00008 18 1PX 0.11610 0.30516 0.01598 0.00002 -0.00010 19 1PY -0.18343 -0.01545 -0.21002 0.00011 -0.00011 20 1PZ 0.00019 0.00010 -0.00014 -0.25393 0.48916 21 6 C 1S 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Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169412 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008810 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169412 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144181 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144181 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.847265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857217 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857217 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271977 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850575 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850562 0.000000 0.000000 0.000000 14 C 0.000000 4.271977 0.000000 0.000000 15 H 0.000000 0.000000 0.850575 0.000000 16 H 0.000000 0.000000 0.000000 0.850562 Mulliken charges: 1 1 C -0.169412 2 C -0.008810 3 C -0.008810 4 C -0.169412 5 C -0.144181 6 C -0.144181 7 H 0.152735 8 H 0.152735 9 H 0.142783 10 H 0.142783 11 C -0.271977 12 H 0.149425 13 H 0.149438 14 C -0.271977 15 H 0.149425 16 H 0.149438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016677 2 C -0.008810 3 C -0.008810 4 C -0.016677 5 C -0.001398 6 C -0.001398 11 C 0.026886 14 C 0.026886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 0.0000 Z= 0.0000 Tot= 0.6614 N-N= 1.897777531243D+02 E-N=-3.293244495084D+02 KE=-2.492960536274D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.122468 -1.121601 2 O -1.046407 -1.041544 3 O -0.951177 -0.952271 4 O -0.878114 -0.874568 5 O -0.824672 -0.832740 6 O -0.758595 -0.752840 7 O -0.716400 -0.712227 8 O -0.627698 -0.611112 9 O -0.589529 -0.587217 10 O -0.571287 -0.508700 11 O -0.559084 -0.575579 12 O -0.504552 -0.492205 13 O -0.500128 -0.477391 14 O -0.469743 -0.491327 15 O -0.464449 -0.456591 16 O -0.463977 -0.428881 17 O -0.428351 -0.402013 18 O -0.414412 -0.397171 19 O -0.352364 -0.378849 20 O -0.337660 -0.369974 21 V 0.017619 -0.264464 22 V 0.018216 -0.265477 23 V 0.101088 -0.222263 24 V 0.120421 -0.195547 25 V 0.131243 -0.204411 26 V 0.136166 -0.197534 27 V 0.175004 -0.181808 28 V 0.183784 -0.158550 29 V 0.190632 -0.182980 30 V 0.195012 -0.201134 31 V 0.198206 -0.240149 32 V 0.204246 -0.175294 33 V 0.213581 -0.213598 34 V 0.218999 -0.215727 35 V 0.220259 -0.229666 36 V 0.226830 -0.240605 37 V 0.228444 -0.228260 38 V 0.228914 -0.224740 39 V 0.235846 -0.200159 40 V 0.238014 -0.173252 Total kinetic energy from orbitals=-2.492960536274D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8|VRT114|28-Nov-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.7565619458,-0.1315130513,0.006894 918|C,-1.9132246331,0.5981682738,-0.0010824024|C,-1.9132425178,2.03179 55752,-0.0177372348|C,-0.7565980263,2.7615054858,-0.0257379641|C,0.450 4418886,2.0095972785,-0.0172953158|C,0.4504592137,0.6204249741,-0.0015 734757|H,-0.7353442801,-1.2152088935,0.0193596684|H,-0.7354073967,3.84 52018459,-0.0382037357|H,1.3959972576,2.5491236651,-0.0230327753|H,1.3 960280329,0.0809219509,0.0041442719|C,-3.4220785923,0.5267095878,-0.00 00779451|H,-3.8684252426,0.0579088381,-0.883183726|H,-3.8665449194,0.0 804352893,0.8961027748|C,-3.422098263,2.1032170493,-0.018704403|H,-3.8 684341874,2.5720069385,0.8644126262|H,-3.8665981983,2.5494802424,-0.91 48739214||Version=EM64W-G09RevD.01|State=1-A|HF=0.0696585|RMSD=6.262e- 009|RMSF=7.050e-005|Dipole=-0.2601995,-0.0000032,0.0000038|PG=C01 [X(C 8H8)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 13:51:24 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_prod_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7565619458,-0.1315130513,0.006894918 C,0,-1.9132246331,0.5981682738,-0.0010824024 C,0,-1.9132425178,2.0317955752,-0.0177372348 C,0,-0.7565980263,2.7615054858,-0.0257379641 C,0,0.4504418886,2.0095972785,-0.0172953158 C,0,0.4504592137,0.6204249741,-0.0015734757 H,0,-0.7353442801,-1.2152088935,0.0193596684 H,0,-0.7354073967,3.8452018459,-0.0382037357 H,0,1.3959972576,2.5491236651,-0.0230327753 H,0,1.3960280329,0.0809219509,0.0041442719 C,0,-3.4220785923,0.5267095878,-0.0000779451 H,0,-3.8684252426,0.0579088381,-0.883183726 H,0,-3.8665449194,0.0804352893,0.8961027748 C,0,-3.422098263,2.1032170493,-0.018704403 H,0,-3.8684341874,2.5720069385,0.8644126262 H,0,-3.8665981983,2.5494802424,-0.9148739214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3676 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4221 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.084 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4337 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5105 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3676 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.5105 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4221 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.084 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0954 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.5766 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.8294 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.3689 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8017 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2481 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 145.0409 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 92.711 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.2481 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 92.711 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 145.0409 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.8294 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 123.3689 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.8017 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9226 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 118.368 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7094 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.9226 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.368 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.7094 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 115.2716 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 115.1588 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 87.289 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.6643 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 114.7457 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 114.6484 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 87.289 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 115.2716 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 115.1588 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 114.7457 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 114.6484 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 108.6643 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0353 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9963 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9927 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -0.0243 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9898 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9877 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0374 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0483 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.97 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 179.9698 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.0118 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -63.7905 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 63.9958 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) -179.9619 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 116.1827 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -116.031 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,14) 0.0113 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0353 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.9927 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) -179.9967 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -0.0248 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,11) 0.0113 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) 116.1827 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) -116.031 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,11) -179.9615 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,15) -63.7901 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,16) 63.9961 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.015 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9898 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9877 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0375 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0052 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9797 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9796 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0458 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,3) -0.0108 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) -116.6759 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) 116.5115 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) -116.676 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,15) 126.6589 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,16) -0.1537 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,3) 116.5114 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,15) -0.1537 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,16) -126.9664 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 -0.756562 -0.131513 0.006895 2 6 0 -1.913225 0.598168 -0.001082 3 6 0 -1.913243 2.031796 -0.017737 4 6 0 -0.756598 2.761505 -0.025738 5 6 0 0.450442 2.009597 -0.017295 6 6 0 0.450459 0.620425 -0.001573 7 1 0 -0.735344 -1.215209 0.019360 8 1 0 -0.735407 3.845202 -0.038204 9 1 0 1.395997 2.549124 -0.023033 10 1 0 1.396028 0.080922 0.004144 11 6 0 -3.422079 0.526710 -0.000078 12 1 0 -3.868425 0.057909 -0.883184 13 1 0 -3.866545 0.080435 0.896103 14 6 0 -3.422098 2.103217 -0.018704 15 1 0 -3.868434 2.572007 0.864413 16 1 0 -3.866598 2.549480 -0.914874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367614 0.000000 3 C 2.453247 1.433724 0.000000 4 C 2.893203 2.453247 1.367614 0.000000 5 C 2.458007 2.753055 2.363789 1.422105 0.000000 6 C 1.422105 2.363789 2.753055 2.458007 1.389261 7 H 1.083975 2.162442 3.454252 3.977027 3.436104 8 H 3.977027 3.454252 2.162442 1.083975 2.185434 9 H 3.438055 3.841570 3.349436 2.163049 1.088667 10 H 2.163049 3.349436 3.841570 3.438055 2.148111 11 C 2.745594 1.510545 2.131240 3.478471 4.146766 12 H 3.242193 2.211966 2.909977 4.210477 4.817828 13 H 3.241544 2.210984 2.908316 4.208289 4.815842 14 C 3.478471 2.131240 1.510545 2.745594 3.873672 15 H 4.210476 2.909977 2.211965 3.242191 4.443693 16 H 4.208290 2.908316 2.210984 3.241546 4.442292 6 7 8 9 10 6 C 0.000000 7 H 2.185434 0.000000 8 H 3.436104 5.060738 0.000000 9 H 2.148111 4.326039 2.494581 0.000000 10 H 1.088667 2.494581 4.326039 2.468351 0.000000 11 C 3.873672 3.202062 4.269900 5.225375 4.838687 12 H 4.443695 3.500230 4.987322 5.887288 5.338759 13 H 4.442290 3.500256 4.985019 5.885030 5.337627 14 C 4.146766 4.269900 3.202062 4.838687 5.225375 15 H 4.817826 4.987321 3.500228 5.338757 5.887285 16 H 4.815844 4.985020 3.500257 5.337630 5.885033 11 12 13 14 15 11 C 0.000000 12 H 1.094932 0.000000 13 H 1.095377 1.779430 0.000000 14 C 1.576617 2.264910 2.264078 0.000000 15 H 2.264910 3.061827 2.491774 1.094932 0.000000 16 H 2.264078 2.491774 3.061996 1.095377 1.779430 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.704958 -1.446601 -0.000257 2 6 0 -0.451695 -0.716862 0.000113 3 6 0 -0.451695 0.716862 -0.000116 4 6 0 0.704958 1.446601 0.000257 5 6 0 1.911989 0.694631 0.000098 6 6 0 1.911989 -0.694631 -0.000097 7 1 0 0.726162 -2.530369 -0.000208 8 1 0 0.726162 2.530369 0.000207 9 1 0 2.857551 1.234176 0.000552 10 1 0 2.857551 -1.234176 -0.000550 11 6 0 -1.960550 -0.788309 0.000282 12 1 0 -2.406893 -1.246956 -0.888141 13 1 0 -2.405032 -1.244815 0.891287 14 6 0 -1.960550 0.788309 -0.000281 15 1 0 -2.406890 1.246956 0.888144 16 1 0 -2.405035 1.244815 -0.891284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147022 2.0987272 1.4485063 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.332178196917 -2.733680218495 -0.000485322967 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 -0.853580318917 -1.354672876314 0.000214168390 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 -0.853580319687 1.354672874945 -0.000219116636 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 1.332178194218 2.733680216423 0.000484740614 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 3.613135345117 1.312661649174 0.000184371538 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 3.613135345220 -1.312661646626 -0.000182886471 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 1.372248229869 -4.781704530484 -0.000393245418 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 1.372248225146 4.781704529682 0.000391624212 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 5.399988743486 2.332253778087 0.001043097718 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 5.399988746519 -2.332253773085 -0.001039130500 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 C11 Shell 11 SP 6 bf 29 - 32 -3.704902764038 -1.489687544288 0.000533832538 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 H12 Shell 12 S 6 bf 33 - 33 -4.548368076608 -2.356404861876 -1.678343409504 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 34 - 34 -4.544851637595 -2.352360044892 1.684287853031 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 C14 Shell 14 SP 6 bf 35 - 38 -3.704902765277 1.489687544574 -0.000531715681 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 H15 Shell 15 S 6 bf 39 - 39 -4.548363042780 2.356405136273 1.678348030827 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 H16 Shell 16 S 6 bf 40 - 40 -4.544856669355 2.352359769935 -1.684283248319 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.7777531243 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_prod_opt.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=898175. 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) = 0.696585172799E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0028 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.13D-01 Max=3.85D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.54D-02 Max=3.81D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.92D-03 Max=5.09D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.14D-03 Max=1.15D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.37D-04 Max=1.97D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.63D-05 Max=1.75D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=3.85D-06 Max=2.46D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=5.13D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.60D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.81D-09 Max=4.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.00 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.12247 -1.04641 -0.95118 -0.87811 -0.82467 Alpha occ. eigenvalues -- -0.75860 -0.71640 -0.62770 -0.58953 -0.57129 Alpha occ. eigenvalues -- -0.55908 -0.50455 -0.50013 -0.46974 -0.46445 Alpha occ. eigenvalues -- -0.46398 -0.42835 -0.41441 -0.35236 -0.33766 Alpha virt. eigenvalues -- 0.01762 0.01822 0.10109 0.12042 0.13124 Alpha virt. eigenvalues -- 0.13617 0.17500 0.18378 0.19063 0.19501 Alpha virt. eigenvalues -- 0.19821 0.20425 0.21358 0.21900 0.22026 Alpha virt. eigenvalues -- 0.22683 0.22844 0.22891 0.23585 0.23801 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12247 -1.04641 -0.95118 -0.87811 -0.82467 1 1 C 1S 0.23619 0.28275 0.47865 -0.18421 -0.09313 2 1PX -0.05215 0.09145 -0.01470 0.19599 -0.19522 3 1PY 0.11043 0.09337 0.02171 -0.01148 0.00090 4 1PZ 0.00003 0.00003 0.00005 -0.00003 0.00004 5 2 C 1S 0.45040 -0.03052 0.25677 -0.25665 0.21038 6 1PX -0.02939 0.24141 0.10395 -0.17369 -0.13934 7 1PY 0.12346 -0.05462 -0.17681 -0.01116 -0.12194 8 1PZ -0.00003 -0.00002 -0.00003 0.00005 0.00009 9 3 C 1S 0.45040 -0.03052 -0.25677 -0.25665 -0.21038 10 1PX -0.02939 0.24141 -0.10395 -0.17369 0.13934 11 1PY -0.12346 0.05462 -0.17681 0.01116 -0.12194 12 1PZ 0.00003 0.00002 -0.00003 -0.00005 0.00009 13 4 C 1S 0.23619 0.28275 -0.47865 -0.18421 0.09313 14 1PX -0.05215 0.09145 0.01470 0.19599 0.19522 15 1PY -0.11043 -0.09337 0.02171 0.01148 0.00090 16 1PZ -0.00003 -0.00003 0.00005 0.00003 0.00004 17 5 C 1S 0.18817 0.40972 -0.22715 0.37058 0.19837 18 1PX -0.08231 -0.07828 0.09910 0.15860 -0.01691 19 1PY -0.03886 -0.07785 -0.16673 -0.14544 0.13890 20 1PZ 0.00000 0.00000 -0.00003 0.00000 0.00005 21 6 C 1S 0.18817 0.40972 0.22715 0.37058 -0.19837 22 1PX -0.08231 -0.07828 -0.09910 0.15860 0.01691 23 1PY 0.03886 0.07785 -0.16673 0.14544 0.13890 24 1PZ 0.00000 0.00000 -0.00003 0.00000 0.00005 25 7 H 1S 0.06204 0.08670 0.20869 -0.07425 -0.04548 26 8 H 1S 0.06204 0.08670 -0.20869 -0.07425 0.04548 27 9 H 1S 0.04767 0.13850 -0.10230 0.20519 0.12001 28 10 H 1S 0.04767 0.13850 0.10230 0.20519 -0.12001 29 11 C 1S 0.33553 -0.31385 0.09817 0.23686 0.40023 30 1PX 0.11184 -0.02712 0.04610 -0.11031 0.03464 31 1PY 0.09793 -0.08207 -0.05238 0.04620 -0.19920 32 1PZ 0.00000 0.00000 0.00002 0.00001 0.00016 33 12 H 1S 0.11360 -0.11840 0.04726 0.12192 0.22167 34 13 H 1S 0.11371 -0.11843 0.04724 0.12182 0.22151 35 14 C 1S 0.33553 -0.31385 -0.09817 0.23686 -0.40023 36 1PX 0.11184 -0.02712 -0.04610 -0.11031 -0.03464 37 1PY -0.09793 0.08207 -0.05238 -0.04620 -0.19920 38 1PZ 0.00000 0.00000 0.00002 -0.00001 0.00016 39 15 H 1S 0.11360 -0.11840 -0.04726 0.12192 -0.22167 40 16 H 1S 0.11371 -0.11843 -0.04724 0.12182 -0.22151 6 7 8 9 10 O O O O O Eigenvalues -- -0.75860 -0.71640 -0.62770 -0.58953 -0.57129 1 1 C 1S 0.30762 -0.10656 -0.05911 -0.00008 0.03445 2 1PX 0.04689 0.30747 -0.02231 0.00003 0.39641 3 1PY -0.18968 -0.00370 0.30866 0.00008 0.03426 4 1PZ 0.00001 -0.00002 0.00004 0.12656 -0.00005 5 2 C 1S -0.19379 -0.18992 -0.07220 0.00015 -0.10872 6 1PX 0.05513 -0.14975 0.22215 -0.00006 -0.11098 7 1PY -0.27218 0.13280 0.00944 -0.00001 0.28034 8 1PZ 0.00001 0.00012 -0.00002 0.26080 0.00003 9 3 C 1S -0.19379 0.18992 -0.07220 -0.00015 -0.10872 10 1PX 0.05513 0.14975 0.22215 0.00006 -0.11098 11 1PY 0.27218 0.13280 -0.00944 0.00000 -0.28034 12 1PZ -0.00001 0.00012 0.00002 0.26080 -0.00003 13 4 C 1S 0.30762 0.10656 -0.05911 0.00008 0.03445 14 1PX 0.04689 -0.30747 -0.02231 -0.00003 0.39641 15 1PY 0.18968 -0.00370 -0.30866 0.00008 -0.03426 16 1PZ -0.00001 -0.00002 -0.00004 0.12656 0.00005 17 5 C 1S -0.07644 -0.28173 -0.02578 -0.00008 0.00047 18 1PX -0.11271 -0.07808 -0.28305 -0.00004 -0.30217 19 1PY 0.19902 -0.19032 -0.20205 -0.00005 0.24426 20 1PZ 0.00002 -0.00008 -0.00006 0.06660 0.00004 21 6 C 1S -0.07644 0.28173 -0.02578 0.00008 0.00047 22 1PX -0.11271 0.07808 -0.28305 0.00004 -0.30217 23 1PY -0.19902 -0.19032 0.20205 -0.00005 -0.24426 24 1PZ -0.00002 -0.00008 0.00006 0.06660 -0.00004 25 7 H 1S 0.25338 -0.04389 -0.22977 -0.00010 -0.00084 26 8 H 1S 0.25338 0.04389 -0.22977 0.00010 -0.00084 27 9 H 1S -0.03298 -0.22961 -0.23994 -0.00007 -0.09679 28 10 H 1S -0.03298 0.22961 -0.23994 0.00007 -0.09679 29 11 C 1S 0.19205 0.23893 0.07043 -0.00012 0.00070 30 1PX -0.19881 -0.10698 -0.27009 0.00041 0.02966 31 1PY -0.05994 -0.12517 -0.06383 0.00039 0.25015 32 1PZ 0.00000 0.00015 -0.00008 0.50962 0.00012 33 12 H 1S 0.15679 0.16955 0.12698 -0.27545 -0.08385 34 13 H 1S 0.15648 0.16935 0.12651 0.27558 -0.08335 35 14 C 1S 0.19205 -0.23893 0.07043 0.00012 0.00070 36 1PX -0.19881 0.10698 -0.27009 -0.00041 0.02966 37 1PY 0.05994 -0.12517 0.06383 0.00039 -0.25015 38 1PZ 0.00000 0.00015 0.00008 0.50962 -0.00012 39 15 H 1S 0.15679 -0.16955 0.12698 0.27545 -0.08385 40 16 H 1S 0.15648 -0.16935 0.12651 -0.27558 -0.08335 11 12 13 14 15 O O O O O Eigenvalues -- -0.55908 -0.50455 -0.50013 -0.46974 -0.46445 1 1 C 1S -0.13381 0.10938 -0.03079 0.00015 -0.00014 2 1PX -0.07982 0.11761 -0.00648 -0.00112 -0.00004 3 1PY 0.43251 0.28368 0.13102 -0.00012 -0.00015 4 1PZ -0.00005 0.00027 -0.00013 0.09153 0.39428 5 2 C 1S 0.22605 -0.12233 0.07106 -0.00034 0.00015 6 1PX 0.02124 0.23571 0.24110 0.00169 -0.00008 7 1PY -0.08302 0.07465 0.21449 0.00015 -0.00007 8 1PZ -0.00017 0.00022 -0.00022 0.13561 0.29712 9 3 C 1S -0.22605 0.12233 0.07106 -0.00034 -0.00014 10 1PX -0.02124 -0.23571 0.24110 0.00169 0.00006 11 1PY -0.08302 0.07465 -0.21449 -0.00015 -0.00006 12 1PZ -0.00017 0.00022 0.00022 -0.13561 0.29712 13 4 C 1S 0.13381 -0.10938 -0.03079 0.00015 0.00014 14 1PX 0.07982 -0.11761 -0.00648 -0.00112 0.00005 15 1PY 0.43251 0.28368 -0.13102 0.00012 -0.00016 16 1PZ -0.00005 0.00027 0.00013 -0.09153 0.39428 17 5 C 1S -0.17165 0.03719 -0.05605 -0.00027 -0.00010 18 1PX -0.05734 0.34495 0.22398 0.00101 -0.00025 19 1PY -0.06819 0.03875 0.40031 -0.00028 -0.00012 20 1PZ -0.00013 0.00031 0.00016 -0.03144 0.44268 21 6 C 1S 0.17165 -0.03719 -0.05605 -0.00027 0.00011 22 1PX 0.05734 -0.34495 0.22398 0.00101 0.00024 23 1PY -0.06819 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C 1S 0.03381 0.01490 -0.02645 -0.00008 -0.00001 2 1PX -0.16409 0.30461 0.07365 0.00006 -0.00007 3 1PY -0.12222 0.01675 -0.28031 -0.00005 0.00001 4 1PZ -0.00057 -0.00007 0.00017 0.57073 -0.08987 5 2 C 1S -0.05489 0.06401 0.04546 0.00006 -0.00010 6 1PX 0.19778 -0.33487 0.03008 0.00002 -0.00003 7 1PY 0.07760 0.02882 0.43814 -0.00007 -0.00001 8 1PZ -0.00087 -0.00008 0.00024 0.29689 -0.47501 9 3 C 1S -0.05489 -0.06401 0.04546 0.00006 0.00010 10 1PX 0.19778 0.33487 0.03008 0.00002 0.00003 11 1PY -0.07760 0.02882 -0.43814 0.00008 -0.00001 12 1PZ 0.00090 -0.00008 -0.00024 -0.29689 -0.47501 13 4 C 1S 0.03381 -0.01490 -0.02645 -0.00008 0.00001 14 1PX -0.16409 -0.30461 0.07365 0.00006 0.00007 15 1PY 0.12222 0.01675 0.28031 0.00005 0.00001 16 1PZ 0.00061 -0.00007 -0.00017 -0.57073 -0.08987 17 5 C 1S -0.03249 0.00152 -0.01518 0.00003 -0.00008 18 1PX 0.11610 0.30516 0.01598 0.00002 -0.00010 19 1PY -0.18343 -0.01545 -0.21002 0.00011 -0.00011 20 1PZ 0.00019 0.00010 -0.00014 -0.25393 0.48916 21 6 C 1S 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0.00005 -0.00016 0.00011 -0.03518 -0.07503 20 1PZ -0.24550 0.52320 -0.40091 0.00001 -0.00008 21 6 C 1S -0.00002 -0.00007 0.00005 0.02238 -0.10347 22 1PX -0.00006 -0.00007 0.00009 -0.03497 0.15003 23 1PY 0.00004 0.00016 -0.00011 -0.03518 0.07503 24 1PZ -0.24550 -0.52320 0.40091 0.00001 0.00008 25 7 H 1S 0.00003 0.00003 -0.00005 0.00131 0.02270 26 8 H 1S -0.00003 0.00003 -0.00005 -0.00131 0.02270 27 9 H 1S -0.00001 0.00006 -0.00008 0.01200 -0.02133 28 10 H 1S 0.00001 0.00006 -0.00008 -0.01200 -0.02133 29 11 C 1S 0.00008 0.00000 -0.00002 0.15050 0.18042 30 1PX 0.00000 -0.00003 -0.00011 -0.27439 0.43682 31 1PY 0.00008 0.00009 0.00008 0.58573 -0.02329 32 1PZ 0.00756 -0.01468 0.01304 -0.00046 -0.00045 33 12 H 1S -0.05281 0.05692 0.05841 0.02462 0.04880 34 13 H 1S 0.05290 -0.05706 -0.05856 0.02493 0.04902 35 14 C 1S -0.00008 0.00000 -0.00002 -0.15050 0.18042 36 1PX 0.00000 -0.00003 -0.00011 0.27439 0.43682 37 1PY 0.00008 -0.00009 -0.00008 0.58573 0.02329 38 1PZ 0.00756 0.01468 -0.01304 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1S 0.05091 -0.07879 0.03319 0.33252 0.00428 18 1PX -0.08826 0.36411 -0.20793 -0.18063 0.05067 19 1PY 0.16196 -0.08330 0.39239 -0.32168 -0.25363 20 1PZ 0.00005 0.00009 0.00007 -0.00001 -0.00016 21 6 C 1S -0.05091 -0.07879 -0.03319 -0.33252 -0.00428 22 1PX 0.08826 0.36411 0.20793 0.18063 -0.05067 23 1PY 0.16196 0.08330 0.39239 -0.32168 -0.25363 24 1PZ 0.00005 -0.00009 0.00007 -0.00001 -0.00016 25 7 H 1S 0.13051 -0.05636 0.13157 -0.20995 0.15456 26 8 H 1S -0.13051 -0.05636 -0.13157 0.20995 -0.15456 27 9 H 1S -0.07931 -0.25981 -0.04545 0.05098 0.09133 28 10 H 1S 0.07931 -0.25981 0.04545 -0.05098 -0.09133 29 11 C 1S 0.19500 -0.03858 -0.08471 0.05174 -0.17823 30 1PX 0.26108 -0.11606 -0.12947 0.12345 -0.15009 31 1PY 0.16276 0.01954 -0.03219 0.11007 -0.14899 32 1PZ -0.00060 0.00011 0.00068 -0.00192 0.00611 33 12 H 1S 0.03447 -0.01274 0.00133 0.05625 0.02541 34 13 H 1S 0.03506 -0.01277 0.00028 0.05931 0.01500 35 14 C 1S -0.19500 -0.03858 0.08471 -0.05174 0.17823 36 1PX -0.26108 -0.11606 0.12947 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15 1PY -0.00001 -0.33048 0.12959 0.00087 -0.27209 16 1PZ 0.02679 -0.00016 0.00000 -0.02972 0.00008 17 5 C 1S 0.00211 -0.16563 0.36171 0.00040 -0.16295 18 1PX -0.00131 0.15196 0.02160 -0.00043 -0.09698 19 1PY 0.00155 -0.11600 -0.05738 0.00029 -0.09816 20 1PZ -0.00718 -0.00002 0.00007 0.00844 -0.00012 21 6 C 1S -0.00211 -0.16563 -0.36171 0.00040 -0.16295 22 1PX 0.00131 0.15196 -0.02160 -0.00044 -0.09698 23 1PY 0.00155 0.11600 -0.05738 -0.00029 0.09816 24 1PZ -0.00718 0.00002 0.00007 -0.00844 0.00012 25 7 H 1S -0.00336 0.06230 -0.07888 0.00001 0.44359 26 8 H 1S 0.00336 0.06230 0.07888 0.00001 0.44359 27 9 H 1S -0.00152 0.05950 -0.27520 -0.00009 0.22779 28 10 H 1S 0.00152 0.05950 0.27520 -0.00009 0.22779 29 11 C 1S 0.00335 0.03789 0.05175 0.00205 0.02384 30 1PX 0.00237 -0.10052 -0.20531 -0.00004 -0.03497 31 1PY 0.00268 -0.07628 -0.14568 -0.00064 -0.00303 32 1PZ 0.44340 0.00098 -0.00106 0.47592 -0.00032 33 12 H 1S 0.38560 -0.09114 -0.16645 0.36278 -0.03064 34 13 H 1S -0.38746 -0.09240 -0.16408 -0.36644 -0.03007 35 14 C 1S -0.00335 0.03789 -0.05175 0.00205 0.02384 36 1PX -0.00237 -0.10052 0.20531 -0.00004 -0.03497 37 1PY 0.00268 0.07628 -0.14568 0.00064 0.00303 38 1PZ 0.44340 -0.00098 -0.00106 -0.47592 0.00032 39 15 H 1S -0.38560 -0.09114 0.16645 0.36278 -0.03064 40 16 H 1S 0.38746 -0.09239 0.16408 -0.36644 -0.03007 36 37 38 39 40 V V V V V Eigenvalues -- 0.22683 0.22844 0.22891 0.23585 0.23801 1 1 C 1S -0.00593 0.15654 0.04443 -0.31070 0.06313 2 1PX 0.00799 0.14093 0.10811 0.04241 -0.03768 3 1PY 0.02219 -0.09977 -0.18832 0.17094 0.35646 4 1PZ -0.00002 0.00008 -0.00014 -0.00007 0.00006 5 2 C 1S -0.01271 0.04229 0.05809 -0.05906 -0.16784 6 1PX 0.08179 -0.04989 0.10989 0.18307 -0.20230 7 1PY 0.01549 -0.03476 -0.01960 -0.19512 -0.08551 8 1PZ 0.00006 -0.00025 0.00029 0.00000 0.00004 9 3 C 1S 0.01271 0.04229 0.05809 0.05906 0.16784 10 1PX -0.08179 -0.04989 0.10989 -0.18307 0.20230 11 1PY 0.01549 0.03476 0.01960 -0.19512 -0.08551 12 1PZ 0.00006 0.00025 -0.00029 0.00000 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17 5 C 1S 0.00000 1.10544 18 1PX 0.00000 0.00000 1.03540 19 1PY 0.00000 0.00000 0.00000 0.99306 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01029 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10544 22 1PX 0.00000 1.03540 23 1PY 0.00000 0.00000 0.99306 24 1PZ 0.00000 0.00000 0.00000 1.01029 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84727 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84727 27 9 H 1S 0.00000 0.85722 28 10 H 1S 0.00000 0.00000 0.85722 29 11 C 1S 0.00000 0.00000 0.00000 1.09567 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01355 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.00994 32 1PZ 0.00000 1.15282 33 12 H 1S 0.00000 0.00000 0.85058 34 13 H 1S 0.00000 0.00000 0.00000 0.85056 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.09567 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.01355 37 1PY 0.00000 1.00994 38 1PZ 0.00000 0.00000 1.15282 39 15 H 1S 0.00000 0.00000 0.00000 0.85058 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85056 Gross orbital populations: 1 1 1 C 1S 1.10199 2 1PX 0.97517 3 1PY 1.06493 4 1PZ 1.02733 5 2 C 1S 1.10160 6 1PX 0.94592 7 1PY 0.98434 8 1PZ 0.97695 9 3 C 1S 1.10160 10 1PX 0.94592 11 1PY 0.98434 12 1PZ 0.97695 13 4 C 1S 1.10199 14 1PX 0.97517 15 1PY 1.06493 16 1PZ 1.02733 17 5 C 1S 1.10544 18 1PX 1.03540 19 1PY 0.99306 20 1PZ 1.01029 21 6 C 1S 1.10544 22 1PX 1.03540 23 1PY 0.99306 24 1PZ 1.01029 25 7 H 1S 0.84727 26 8 H 1S 0.84727 27 9 H 1S 0.85722 28 10 H 1S 0.85722 29 11 C 1S 1.09567 30 1PX 1.01355 31 1PY 1.00994 32 1PZ 1.15282 33 12 H 1S 0.85058 34 13 H 1S 0.85056 35 14 C 1S 1.09567 36 1PX 1.01355 37 1PY 1.00994 38 1PZ 1.15282 39 15 H 1S 0.85058 40 16 H 1S 0.85056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169412 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008810 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169412 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144181 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144181 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.847265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857217 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857217 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271977 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850575 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850562 0.000000 0.000000 0.000000 14 C 0.000000 4.271977 0.000000 0.000000 15 H 0.000000 0.000000 0.850575 0.000000 16 H 0.000000 0.000000 0.000000 0.850562 Mulliken charges: 1 1 C -0.169412 2 C -0.008810 3 C -0.008810 4 C -0.169412 5 C -0.144181 6 C -0.144181 7 H 0.152735 8 H 0.152735 9 H 0.142783 10 H 0.142783 11 C -0.271977 12 H 0.149425 13 H 0.149438 14 C -0.271977 15 H 0.149425 16 H 0.149438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016677 2 C -0.008810 3 C -0.008810 4 C -0.016677 5 C -0.001398 6 C -0.001398 11 C 0.026886 14 C 0.026886 APT charges: 1 1 C -0.184640 2 C 0.023794 3 C 0.023794 4 C -0.184640 5 C -0.191484 6 C -0.191484 7 H 0.186295 8 H 0.186295 9 H 0.173534 10 H 0.173534 11 C -0.322081 12 H 0.157335 13 H 0.157230 14 C -0.322081 15 H 0.157335 16 H 0.157230 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001655 2 C 0.023794 3 C 0.023794 4 C 0.001655 5 C -0.017949 6 C -0.017949 11 C -0.007516 14 C -0.007516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 0.0000 Z= 0.0000 Tot= 0.6614 N-N= 1.897777531243D+02 E-N=-3.293244495120D+02 KE=-2.492960536291D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.122468 -1.121601 2 O -1.046407 -1.041544 3 O -0.951177 -0.952271 4 O -0.878114 -0.874568 5 O -0.824672 -0.832740 6 O -0.758595 -0.752840 7 O -0.716400 -0.712227 8 O -0.627698 -0.611112 9 O -0.589529 -0.587217 10 O -0.571287 -0.508700 11 O -0.559084 -0.575579 12 O -0.504552 -0.492205 13 O -0.500128 -0.477391 14 O -0.469743 -0.491327 15 O -0.464449 -0.456591 16 O -0.463977 -0.428881 17 O -0.428351 -0.402013 18 O -0.414412 -0.397171 19 O -0.352364 -0.378849 20 O -0.337660 -0.369974 21 V 0.017619 -0.264464 22 V 0.018216 -0.265477 23 V 0.101088 -0.222263 24 V 0.120421 -0.195547 25 V 0.131243 -0.204411 26 V 0.136166 -0.197534 27 V 0.175004 -0.181808 28 V 0.183784 -0.158550 29 V 0.190632 -0.182980 30 V 0.195012 -0.201134 31 V 0.198206 -0.240149 32 V 0.204246 -0.175294 33 V 0.213581 -0.213598 34 V 0.218999 -0.215727 35 V 0.220259 -0.229666 36 V 0.226830 -0.240605 37 V 0.228444 -0.228260 38 V 0.228914 -0.224740 39 V 0.235846 -0.200159 40 V 0.238014 -0.173252 Total kinetic energy from orbitals=-2.492960536291D+01 Exact polarizability: 85.244 0.000 73.710 0.000 0.001 21.049 Approx polarizability: 69.156 0.000 66.631 0.000 0.004 14.324 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 --- -1.7476 -1.6671 -0.1334 -0.0031 0.1568 2.0398 Low frequencies --- 199.6632 224.4173 367.0280 Diagonal vibrational polarizability: 2.6996216 2.0571467 10.1451404 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 -- 199.6632 224.4173 367.0280 Red. masses -- 2.0784 3.0948 2.4886 Frc consts -- 0.0488 0.0918 0.1975 IR Inten -- 0.0000 6.0694 6.9626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 0.18 2 6 0.00 0.00 0.02 0.00 0.00 0.21 0.00 0.00 -0.17 3 6 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 -0.17 4 6 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.18 5 6 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 -0.07 6 6 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 -0.07 7 1 0.00 0.00 -0.18 0.00 0.00 0.15 0.00 0.00 0.59 8 1 0.00 0.00 0.18 0.00 0.00 0.15 0.00 0.00 0.59 9 1 0.00 0.00 0.19 0.00 0.00 -0.38 0.00 0.00 -0.19 10 1 0.00 0.00 -0.19 0.00 0.00 -0.38 0.00 0.00 -0.19 11 6 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 0.01 12 1 -0.12 -0.23 0.36 0.24 0.01 -0.25 -0.13 -0.01 0.08 13 1 0.12 0.23 0.36 -0.24 -0.01 -0.25 0.13 0.01 0.08 14 6 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 0.01 15 1 -0.12 0.23 -0.36 -0.24 0.01 -0.25 0.13 -0.01 0.08 16 1 0.12 -0.23 -0.36 0.24 -0.01 -0.25 -0.13 0.01 0.08 4 5 6 A A A Frequencies -- 425.0736 452.5392 537.0461 Red. masses -- 3.6471 2.3132 6.5253 Frc consts -- 0.3883 0.2791 1.1089 IR Inten -- 1.0326 0.0000 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.00 0.00 0.00 0.07 0.09 0.30 0.00 2 6 0.06 0.24 0.00 0.00 0.00 0.14 -0.14 0.02 0.00 3 6 -0.06 0.24 0.00 0.00 0.00 -0.14 -0.14 -0.02 0.00 4 6 0.08 0.05 0.00 0.00 0.00 -0.07 0.09 -0.30 0.00 5 6 0.01 -0.12 0.00 0.00 0.00 0.19 0.29 -0.01 0.00 6 6 -0.01 -0.12 0.00 0.00 0.00 -0.19 0.29 0.01 0.00 7 1 -0.31 0.05 0.00 0.00 0.00 0.17 0.10 0.29 0.00 8 1 0.31 0.05 0.00 0.00 0.00 -0.17 0.10 -0.29 0.00 9 1 0.05 -0.19 0.00 0.00 0.00 0.54 0.18 0.16 0.00 10 1 -0.05 -0.19 0.00 0.00 0.00 -0.54 0.18 -0.16 0.00 11 6 0.14 -0.12 0.00 0.00 0.00 -0.02 -0.22 0.00 0.00 12 1 0.25 -0.24 0.00 0.19 0.06 -0.15 -0.22 0.00 0.00 13 1 0.25 -0.24 0.00 -0.19 -0.06 -0.15 -0.22 0.00 0.00 14 6 -0.14 -0.12 0.00 0.00 0.00 0.02 -0.22 0.00 0.00 15 1 -0.25 -0.24 0.00 0.19 -0.06 0.15 -0.22 0.00 0.00 16 1 -0.25 -0.24 0.00 -0.19 0.06 0.15 -0.22 0.00 0.00 7 8 9 A A A Frequencies -- 586.1719 624.8688 780.8869 Red. masses -- 5.9620 2.4152 1.1413 Frc consts -- 1.2070 0.5556 0.4100 IR Inten -- 0.1584 0.0000 15.4305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.09 0.00 0.00 0.00 0.10 0.00 0.00 0.04 2 6 -0.20 -0.01 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 3 6 0.20 -0.01 0.00 0.00 0.00 0.21 0.00 0.00 0.00 4 6 0.20 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 0.04 5 6 0.22 0.14 0.00 0.00 0.00 0.09 0.00 0.00 0.05 6 6 -0.22 0.14 0.00 0.00 0.00 -0.09 0.00 0.00 0.05 7 1 -0.11 0.09 0.00 0.00 0.00 0.39 0.00 0.00 -0.32 8 1 0.11 0.09 0.00 0.00 0.00 -0.39 0.00 0.00 -0.32 9 1 0.32 -0.06 0.00 0.00 0.00 0.28 0.00 0.00 -0.43 10 1 -0.32 -0.06 0.00 0.00 0.00 -0.28 0.00 0.00 -0.43 11 6 -0.15 -0.20 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 12 1 -0.19 -0.20 0.02 -0.29 -0.01 0.14 -0.15 -0.23 0.17 13 1 -0.19 -0.20 -0.02 0.29 0.01 0.14 0.15 0.23 0.17 14 6 0.15 -0.20 0.00 0.00 0.00 0.03 0.00 0.00 -0.05 15 1 0.19 -0.20 0.02 -0.29 0.01 -0.14 0.15 -0.23 0.17 16 1 0.19 -0.20 -0.02 0.29 -0.01 -0.14 -0.15 0.23 0.17 10 11 12 A A A Frequencies -- 821.8325 822.4119 896.0628 Red. masses -- 1.1912 4.8532 3.6916 Frc consts -- 0.4740 1.9340 1.7464 IR Inten -- 95.5761 2.7737 0.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.05 -0.19 0.00 0.11 -0.20 0.00 2 6 -0.01 0.00 -0.04 0.08 -0.04 -0.01 0.07 -0.05 0.00 3 6 0.01 0.00 -0.04 -0.08 -0.04 -0.01 0.07 0.05 0.00 4 6 0.00 0.01 0.02 0.05 -0.19 0.00 0.11 0.20 0.00 5 6 -0.02 -0.01 0.05 0.24 0.15 0.01 0.03 0.02 0.00 6 6 0.02 -0.01 0.05 -0.24 0.15 0.01 0.03 -0.02 0.00 7 1 -0.01 0.01 -0.19 0.12 -0.17 -0.05 0.27 -0.19 -0.02 8 1 0.01 0.01 -0.19 -0.12 -0.17 -0.05 0.27 0.19 0.02 9 1 -0.02 0.00 -0.39 0.27 0.05 -0.11 0.14 -0.15 0.01 10 1 0.02 0.00 -0.39 -0.27 0.05 -0.11 0.14 0.15 -0.01 11 6 -0.01 -0.01 0.05 0.19 0.09 0.02 -0.19 0.16 0.00 12 1 0.04 0.34 -0.18 0.31 0.11 -0.07 -0.29 0.18 0.03 13 1 -0.08 -0.34 -0.18 0.27 -0.08 -0.04 -0.28 0.18 -0.03 14 6 0.01 -0.01 0.05 -0.19 0.09 0.02 -0.19 -0.16 0.00 15 1 -0.04 0.34 -0.18 -0.31 0.11 -0.07 -0.29 -0.18 -0.03 16 1 0.08 -0.34 -0.18 -0.27 -0.08 -0.04 -0.28 -0.18 0.03 13 14 15 A A A Frequencies -- 897.5925 944.5121 976.7085 Red. masses -- 1.2715 1.4300 1.6025 Frc consts -- 0.6036 0.7516 0.9007 IR Inten -- 0.0000 2.9574 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 4 6 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.07 5 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.15 6 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.15 7 1 0.00 0.00 0.60 0.00 0.00 0.51 0.00 0.00 0.27 8 1 0.00 0.00 -0.60 0.00 0.00 0.51 0.00 0.00 -0.27 9 1 0.00 0.00 -0.32 0.00 0.00 -0.37 0.00 0.00 0.60 10 1 0.00 0.00 0.32 0.00 0.00 -0.37 0.00 0.00 -0.60 11 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 12 1 0.11 -0.01 -0.03 0.15 -0.13 0.01 0.13 -0.03 -0.03 13 1 -0.11 0.02 -0.03 -0.15 0.13 0.01 -0.13 0.03 -0.03 14 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 15 1 0.11 0.01 0.03 -0.15 -0.13 0.01 0.13 0.03 0.03 16 1 -0.11 -0.02 0.03 0.15 0.13 0.01 -0.13 -0.03 0.03 16 17 18 A A A Frequencies -- 999.0343 1005.6840 1044.6541 Red. masses -- 1.5426 1.2155 3.3071 Frc consts -- 0.9071 0.7243 2.1264 IR Inten -- 0.0004 15.8104 4.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.04 -0.11 0.08 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 0.07 0.02 0.00 0.00 3 6 0.00 0.00 0.12 0.00 0.00 0.07 0.02 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 -0.04 -0.11 -0.08 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.01 0.03 -0.03 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.03 0.03 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 0.20 -0.27 0.07 0.00 8 1 0.00 0.00 0.18 0.00 0.00 0.20 -0.27 -0.07 0.00 9 1 0.00 0.00 -0.08 0.00 0.00 -0.04 -0.14 0.25 0.00 10 1 0.00 0.00 0.08 0.00 0.00 -0.04 -0.14 -0.25 0.00 11 6 0.00 0.00 0.08 0.00 0.00 -0.06 0.09 0.28 0.00 12 1 0.44 -0.13 -0.11 -0.41 0.24 0.04 0.01 0.35 -0.03 13 1 -0.43 0.13 -0.11 0.41 -0.24 0.04 0.01 0.34 0.02 14 6 0.00 0.00 -0.08 0.00 0.00 -0.06 0.09 -0.28 0.00 15 1 0.44 0.13 0.11 0.41 0.24 0.04 0.01 -0.35 0.03 16 1 -0.43 -0.13 0.11 -0.41 -0.24 0.04 0.01 -0.34 -0.02 19 20 21 A A A Frequencies -- 1049.6880 1058.9715 1101.0579 Red. masses -- 3.3018 1.4272 2.8102 Frc consts -- 2.1435 0.9430 2.0072 IR Inten -- 8.5343 0.0011 2.8577 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 0.00 0.00 0.00 0.00 0.02 -0.16 0.00 2 6 0.06 0.22 0.00 0.00 0.00 -0.02 0.12 0.14 0.00 3 6 0.06 -0.22 0.00 0.00 0.00 0.02 -0.12 0.14 0.00 4 6 0.13 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.16 0.00 5 6 -0.11 0.11 0.00 0.00 0.00 0.00 0.02 0.05 0.00 6 6 -0.11 -0.11 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 7 1 -0.54 0.04 0.00 0.00 0.00 -0.01 -0.25 -0.15 0.00 8 1 -0.54 -0.04 0.00 0.00 0.00 0.01 0.25 -0.15 0.00 9 1 0.09 -0.23 0.00 0.00 0.00 0.00 -0.17 0.38 0.00 10 1 0.09 0.23 0.00 0.00 0.00 0.00 0.17 0.38 0.00 11 6 -0.07 0.07 0.00 0.00 0.00 0.14 -0.13 -0.06 0.00 12 1 0.12 -0.08 -0.01 -0.07 0.47 -0.11 -0.27 0.06 0.03 13 1 0.12 -0.07 0.02 0.07 -0.47 -0.11 -0.28 0.06 -0.03 14 6 -0.07 -0.07 0.00 0.00 0.00 -0.14 0.13 -0.06 0.00 15 1 0.12 0.08 0.01 -0.07 -0.47 0.11 0.27 0.06 0.03 16 1 0.12 0.07 -0.02 0.07 0.47 0.11 0.28 0.06 -0.03 22 23 24 A A A Frequencies -- 1102.5586 1152.8448 1179.5793 Red. masses -- 1.8290 1.2558 1.2366 Frc consts -- 1.3100 0.9833 1.0137 IR Inten -- 3.1976 21.6027 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.00 -0.03 -0.01 0.00 -0.04 -0.01 0.00 2 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.05 0.00 3 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.06 -0.05 0.00 4 6 0.06 -0.10 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 5 6 -0.13 -0.06 0.00 0.01 -0.02 0.00 -0.03 0.02 0.00 6 6 -0.13 0.06 0.00 0.01 0.02 0.00 0.03 0.02 0.00 7 1 0.60 0.11 0.00 0.19 0.00 0.00 -0.52 -0.02 0.00 8 1 0.60 -0.11 0.00 0.19 0.00 0.00 0.52 -0.02 0.00 9 1 0.00 -0.27 0.00 -0.06 0.10 0.00 -0.22 0.36 0.00 10 1 0.00 0.27 0.00 -0.06 -0.10 0.00 0.22 0.36 0.00 11 6 0.03 0.04 0.00 -0.06 0.08 0.00 0.03 0.03 0.00 12 1 -0.01 0.09 -0.01 0.34 -0.32 -0.01 0.13 -0.07 -0.01 13 1 -0.01 0.09 0.01 0.34 -0.32 0.01 0.13 -0.07 0.01 14 6 0.03 -0.04 0.00 -0.06 -0.08 0.00 -0.03 0.03 0.00 15 1 -0.01 -0.09 0.01 0.34 0.32 0.01 -0.13 -0.07 -0.01 16 1 -0.01 -0.09 -0.01 0.34 0.32 -0.01 -0.13 -0.07 0.01 25 26 27 A A A Frequencies -- 1218.0474 1229.2916 1271.7783 Red. masses -- 1.3587 1.1823 1.4912 Frc consts -- 1.1876 1.0527 1.4210 IR Inten -- 8.7345 0.0190 9.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.04 0.00 0.00 0.08 0.01 0.00 2 6 0.02 -0.03 0.00 0.03 0.05 0.00 0.06 -0.02 0.00 3 6 -0.02 -0.03 0.00 0.03 -0.05 0.00 -0.06 -0.02 0.00 4 6 -0.02 0.03 0.00 0.04 0.00 0.00 -0.08 0.01 0.00 5 6 0.01 0.02 0.00 -0.03 0.04 0.00 0.01 0.04 0.00 6 6 -0.01 0.02 0.00 -0.03 -0.04 0.00 -0.01 0.04 0.00 7 1 -0.34 0.02 0.00 0.19 0.00 0.00 -0.41 -0.01 0.00 8 1 0.34 0.02 0.00 0.19 0.00 0.00 0.41 -0.01 0.00 9 1 0.10 -0.15 0.00 -0.34 0.57 0.00 0.25 -0.40 0.00 10 1 -0.10 -0.15 0.00 -0.34 -0.57 0.00 -0.25 -0.40 0.00 11 6 0.09 -0.06 0.00 -0.01 -0.02 0.00 -0.09 0.03 0.00 12 1 -0.24 0.33 -0.03 -0.07 0.03 0.01 0.16 -0.13 -0.03 13 1 -0.24 0.33 0.03 -0.07 0.03 -0.01 0.16 -0.13 0.03 14 6 -0.09 -0.06 0.00 -0.01 0.02 0.00 0.09 0.03 0.00 15 1 0.24 0.33 -0.03 -0.07 -0.03 -0.01 -0.16 -0.13 -0.03 16 1 0.24 0.33 0.03 -0.07 -0.03 0.01 -0.16 -0.13 0.03 28 29 30 A A A Frequencies -- 1287.3210 1295.7020 1421.7972 Red. masses -- 1.1315 1.1027 8.8552 Frc consts -- 1.1048 1.0907 10.5469 IR Inten -- 26.3112 48.0356 1.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.13 -0.05 0.00 2 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.35 -0.12 0.00 3 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.35 0.12 0.00 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.13 0.05 0.00 5 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.40 0.00 6 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.40 0.00 7 1 0.07 0.00 0.00 -0.05 0.01 0.00 0.22 -0.09 0.00 8 1 -0.07 0.00 0.00 -0.05 -0.01 0.00 0.22 0.09 0.00 9 1 -0.03 0.05 0.00 -0.01 -0.01 0.00 0.16 0.10 0.00 10 1 0.03 0.05 0.00 -0.01 0.01 0.00 0.16 -0.10 0.00 11 6 -0.05 -0.05 0.00 0.04 0.04 0.00 0.16 0.11 0.00 12 1 0.27 0.27 -0.32 -0.26 -0.29 0.31 0.14 -0.05 0.05 13 1 0.27 0.27 0.32 -0.26 -0.29 -0.31 0.14 -0.05 -0.05 14 6 0.05 -0.05 0.00 0.04 -0.04 0.00 0.16 -0.11 0.00 15 1 -0.27 0.27 -0.32 -0.26 0.29 -0.31 0.14 0.05 -0.05 16 1 -0.27 0.27 0.32 -0.26 0.29 0.31 0.14 0.05 0.05 31 32 33 A A A Frequencies -- 1423.9195 1471.1085 1722.5842 Red. masses -- 3.2352 4.7731 10.6348 Frc consts -- 3.8647 6.0861 18.5926 IR Inten -- 22.9718 1.7141 1.4312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 0.00 0.16 0.16 0.00 0.40 -0.16 0.00 2 6 0.03 0.22 0.00 0.09 -0.05 0.00 -0.45 0.21 0.00 3 6 0.03 -0.22 0.00 -0.09 -0.05 0.00 0.45 0.21 0.00 4 6 -0.18 0.04 0.00 -0.16 0.16 0.00 -0.40 -0.16 0.00 5 6 0.08 0.11 0.00 0.28 -0.18 0.00 0.08 -0.01 0.00 6 6 0.08 -0.11 0.00 -0.28 -0.18 0.00 -0.08 -0.01 0.00 7 1 0.54 -0.01 0.00 -0.07 0.13 0.00 -0.08 -0.16 0.00 8 1 0.54 0.01 0.00 0.07 0.13 0.00 0.08 -0.16 0.00 9 1 0.22 -0.17 0.00 -0.18 0.52 0.00 0.06 -0.12 0.00 10 1 0.22 0.17 0.00 0.18 0.52 0.00 -0.06 -0.12 0.00 11 6 0.03 -0.01 0.00 -0.04 0.01 0.00 0.07 -0.02 0.00 12 1 -0.09 0.03 0.05 0.00 -0.04 0.02 0.04 0.03 -0.06 13 1 -0.09 0.03 -0.05 0.00 -0.04 -0.02 0.04 0.03 0.06 14 6 0.03 0.01 0.00 0.04 0.01 0.00 -0.07 -0.02 0.00 15 1 -0.09 -0.03 -0.05 0.00 -0.04 0.02 -0.04 0.03 -0.06 16 1 -0.09 -0.03 0.05 0.00 -0.04 -0.02 -0.04 0.03 0.06 34 35 36 A A A Frequencies -- 1732.4374 2689.1833 2708.3424 Red. masses -- 10.5925 1.0843 1.0928 Frc consts -- 18.7311 4.6199 4.7227 IR Inten -- 0.0170 0.0032 119.3093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.35 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.16 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.12 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 12 1 -0.04 -0.03 -0.03 0.22 0.22 0.38 -0.22 -0.22 -0.38 13 1 -0.04 -0.03 0.02 -0.22 -0.22 0.39 0.22 0.23 -0.39 14 6 -0.12 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.06 15 1 -0.04 0.03 0.03 0.22 -0.22 -0.38 0.22 -0.22 -0.38 16 1 -0.04 0.03 -0.02 -0.22 0.22 -0.39 -0.22 0.23 -0.39 37 38 39 A A A Frequencies -- 2749.2505 2758.5689 2764.0425 Red. masses -- 1.0693 1.0718 1.0469 Frc consts -- 4.7617 4.8054 4.7126 IR Inten -- 14.3114 101.8041 96.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 5 6 -0.04 -0.03 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 6 6 0.04 -0.03 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 7 1 0.00 -0.16 0.00 -0.01 0.31 0.00 0.00 0.19 0.00 8 1 0.00 -0.16 0.00 -0.01 -0.31 0.00 0.00 -0.19 0.00 9 1 0.60 0.34 0.00 0.55 0.32 0.00 -0.05 -0.03 0.00 10 1 -0.60 0.34 0.00 0.55 -0.32 0.00 -0.05 0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 12 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.20 -0.20 -0.39 13 1 0.00 0.00 0.00 0.01 0.01 -0.02 -0.19 -0.19 0.39 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 15 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.20 0.20 0.39 16 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.19 0.19 -0.39 40 41 42 A A A Frequencies -- 2766.1221 2767.9305 2774.1317 Red. masses -- 1.0564 1.0693 1.0764 Frc consts -- 4.7623 4.8267 4.8807 IR Inten -- 1.6520 274.1187 14.6949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 7 1 0.01 -0.33 0.00 -0.01 0.60 0.00 -0.01 0.60 0.00 8 1 -0.01 -0.33 0.00 0.01 0.60 0.00 -0.01 -0.60 0.00 9 1 -0.07 -0.04 0.00 0.12 0.07 0.00 -0.26 -0.15 0.00 10 1 0.07 -0.04 0.00 -0.12 0.07 0.00 -0.26 0.15 0.00 11 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 12 1 0.18 0.18 0.36 0.10 0.10 0.20 0.06 0.06 0.12 13 1 0.17 0.18 -0.35 0.10 0.10 -0.20 0.06 0.06 -0.11 14 6 0.02 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 -0.18 0.18 0.36 -0.10 0.10 0.20 0.06 -0.06 -0.12 16 1 -0.17 0.18 -0.35 -0.10 0.10 -0.20 0.06 -0.06 0.11 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 408.80248 859.921771245.93260 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21187 0.10072 0.06952 Rotational constants (GHZ): 4.41470 2.09873 1.44851 Zero-point vibrational energy 330782.1 (Joules/Mol) 79.05882 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 287.27 322.89 528.07 611.59 651.10 (Kelvin) 772.69 843.37 899.05 1123.52 1182.43 1183.27 1289.23 1291.43 1358.94 1405.26 1437.39 1446.95 1503.02 1510.27 1523.62 1584.17 1586.33 1658.68 1697.15 1752.50 1768.67 1829.80 1852.17 1864.22 2045.65 2048.70 2116.59 2478.41 2492.59 3869.13 3896.70 3955.55 3968.96 3976.84 3979.83 3982.43 3991.35 Zero-point correction= 0.125988 (Hartree/Particle) Thermal correction to Energy= 0.132073 Thermal correction to Enthalpy= 0.133017 Thermal correction to Gibbs Free Energy= 0.096130 Sum of electronic and zero-point Energies= 0.195647 Sum of electronic and thermal Energies= 0.201732 Sum of electronic and thermal Enthalpies= 0.202676 Sum of electronic and thermal Free Energies= 0.165789 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.877 24.826 77.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.573 Vibrational 81.100 18.864 10.225 Vibration 1 0.638 1.840 2.136 Vibration 2 0.649 1.804 1.923 Vibration 3 0.740 1.540 1.092 Vibration 4 0.787 1.416 0.875 Vibration 5 0.811 1.355 0.788 Vibration 6 0.892 1.168 0.572 Vibration 7 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.607145D-44 -44.216707 -101.812731 Total V=0 0.541674D+14 13.733738 31.623101 Vib (Bot) 0.614208D-57 -57.211685 -131.734772 Vib (Bot) 1 0.998787D+00 -0.000527 -0.001214 Vib (Bot) 2 0.879764D+00 -0.055634 -0.128101 Vib (Bot) 3 0.497040D+00 -0.303609 -0.699086 Vib (Bot) 4 0.411473D+00 -0.385659 -0.888012 Vib (Bot) 5 0.378163D+00 -0.422321 -0.972431 Vib (Bot) 6 0.295835D+00 -0.528950 -1.217952 Vib (Bot) 7 0.258353D+00 -0.587787 -1.353429 Vib (V=0) 0.547975D+01 0.738761 1.701060 Vib (V=0) 1 0.161695D+01 0.208696 0.480541 Vib (V=0) 2 0.151192D+01 0.179529 0.413381 Vib (V=0) 3 0.120502D+01 0.080993 0.186493 Vib (V=0) 4 0.114754D+01 0.059768 0.137622 Vib (V=0) 5 0.112690D+01 0.051886 0.119473 Vib (V=0) 6 0.108096D+01 0.033811 0.077853 Vib (V=0) 7 0.106280D+01 0.026452 0.060909 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.236908D+06 5.374580 12.375428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001350 -0.000000382 0.000049551 2 6 -0.000000337 0.000003273 -0.000102515 3 6 -0.000000335 -0.000003271 0.000102737 4 6 0.000001349 0.000000381 -0.000049763 5 6 -0.000000693 0.000002066 0.000046091 6 6 -0.000000694 -0.000002066 -0.000046080 7 1 -0.000000119 -0.000000350 -0.000011384 8 1 -0.000000118 0.000000350 0.000011450 9 1 0.000000232 -0.000000126 -0.000016056 10 1 0.000000232 0.000000126 0.000016052 11 6 -0.000000643 0.000002618 0.000304100 12 1 0.000007713 0.000005754 -0.000074629 13 1 -0.000007502 -0.000007169 -0.000074202 14 6 -0.000000650 -0.000002619 -0.000304152 15 1 0.000007708 -0.000005771 0.000074613 16 1 -0.000007494 0.000007185 0.000074186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304152 RMS 0.000070504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054744 RMS 0.000017529 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 --- 0.00464 0.00563 0.00949 0.01221 0.01287 Eigenvalues --- 0.02129 0.02725 0.02738 0.03150 0.03350 Eigenvalues --- 0.03453 0.03593 0.03677 0.04819 0.05144 Eigenvalues --- 0.05608 0.06176 0.08953 0.10052 0.10738 Eigenvalues --- 0.10989 0.11977 0.15110 0.15612 0.18747 Eigenvalues --- 0.20434 0.24305 0.25215 0.25739 0.25759 Eigenvalues --- 0.26302 0.26570 0.27724 0.28155 0.28206 Eigenvalues --- 0.30713 0.35389 0.44227 0.47493 0.54783 Eigenvalues --- 0.59059 0.69679 Angle between quadratic step and forces= 56.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080000 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58442 0.00000 0.00000 0.00001 0.00001 2.58442 R2 2.68739 0.00000 0.00000 -0.00001 -0.00001 2.68738 R3 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R4 2.70935 0.00000 0.00000 -0.00001 -0.00001 2.70933 R5 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R6 2.58442 0.00000 0.00000 0.00001 0.00001 2.58442 R7 2.85452 0.00000 0.00000 0.00000 0.00000 2.85452 R8 2.68739 0.00000 0.00000 -0.00001 -0.00001 2.68738 R9 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R10 2.62532 0.00000 0.00000 0.00001 0.00001 2.62533 R11 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R12 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R13 2.06912 0.00005 0.00000 0.00042 0.00042 2.06954 R14 2.06996 -0.00005 0.00000 -0.00042 -0.00042 2.06954 R15 2.97938 0.00000 0.00000 0.00000 0.00000 2.97938 R16 2.06912 0.00005 0.00000 0.00042 0.00042 2.06954 R17 2.06996 -0.00005 0.00000 -0.00042 -0.00042 2.06954 A1 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A2 2.15319 0.00000 0.00000 0.00000 0.00000 2.15319 A3 2.10839 0.00000 0.00000 0.00001 0.00001 2.10839 A4 2.13363 0.00000 0.00000 0.00000 0.00000 2.13363 A5 2.53144 0.00000 0.00000 -0.00001 -0.00001 2.53144 A6 1.61811 0.00000 0.00000 0.00000 0.00000 1.61812 A7 2.13363 0.00000 0.00000 0.00000 0.00000 2.13363 A8 1.61811 0.00000 0.00000 0.00000 0.00000 1.61812 A9 2.53144 0.00000 0.00000 -0.00001 -0.00001 2.53144 A10 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A11 2.15319 0.00000 0.00000 0.00000 0.00000 2.15319 A12 2.10839 0.00000 0.00000 0.00001 0.00001 2.10839 A13 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A14 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A15 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A16 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A17 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A18 2.08932 0.00000 0.00000 0.00000 0.00000 2.08932 A19 2.01187 -0.00002 0.00000 -0.00099 -0.00099 2.01088 A20 2.00990 0.00002 0.00000 0.00098 0.00098 2.01088 A21 1.52348 0.00000 0.00000 0.00000 0.00000 1.52348 A22 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A23 2.00269 -0.00003 0.00000 -0.00085 -0.00085 2.00184 A24 2.00099 0.00003 0.00000 0.00085 0.00085 2.00184 A25 1.52348 0.00000 0.00000 0.00000 0.00000 1.52348 A26 2.01187 -0.00002 0.00000 -0.00098 -0.00099 2.01088 A27 2.00990 0.00002 0.00000 0.00098 0.00098 2.01088 A28 2.00269 -0.00003 0.00000 -0.00085 -0.00085 2.00184 A29 2.00099 0.00003 0.00000 0.00085 0.00085 2.00184 A30 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 D1 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D2 -3.14153 0.00002 0.00000 -0.00006 -0.00006 3.14159 D3 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D4 -0.00042 0.00002 0.00000 0.00042 0.00042 0.00000 D5 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D6 -3.14141 -0.00001 0.00000 -0.00018 -0.00018 -3.14159 D7 -3.14138 0.00001 0.00000 -0.00021 -0.00021 3.14159 D8 0.00065 -0.00001 0.00000 -0.00065 -0.00065 0.00000 D9 -0.00084 -0.00001 0.00000 0.00084 0.00084 0.00000 D10 3.14107 -0.00002 0.00000 0.00052 0.00052 -3.14159 D11 3.14107 -0.00002 0.00000 0.00053 0.00053 -3.14159 D12 -0.00021 -0.00003 0.00000 0.00021 0.00021 0.00000 D13 -1.11335 -0.00003 0.00000 -0.00180 -0.00180 -1.11515 D14 1.11694 -0.00002 0.00000 -0.00179 -0.00179 1.11515 D15 -3.14093 0.00001 0.00000 -0.00067 -0.00067 3.14159 D16 2.02777 -0.00001 0.00000 -0.00133 -0.00133 2.02644 D17 -2.02512 -0.00001 0.00000 -0.00132 -0.00132 -2.02644 D18 0.00020 0.00003 0.00000 -0.00020 -0.00020 0.00000 D19 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D20 -3.14147 0.00000 0.00000 -0.00013 -0.00013 3.14159 D21 -3.14154 0.00002 0.00000 -0.00006 -0.00006 3.14159 D22 -0.00043 0.00002 0.00000 0.00043 0.00043 0.00000 D23 0.00020 0.00003 0.00000 -0.00020 -0.00020 0.00000 D24 2.02777 -0.00001 0.00000 -0.00133 -0.00133 2.02644 D25 -2.02512 -0.00001 0.00000 -0.00132 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-0.00268 0.00003 0.00000 0.00268 0.00268 0.00000 D45 -2.21598 0.00003 0.00000 0.00267 0.00267 -2.21331 Item Value Threshold Converged? 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6,0.00000069,-0.00000207,-0.00004609,0.00000069,0.00000207,0.00004608, 0.00000012,0.00000035,0.00001138,0.00000012,-0.00000035,-0.00001145,-0 .00000023,0.00000013,0.00001606,-0.00000023,-0.00000013,-0.00001605,0. 00000064,-0.00000262,-0.00030410,-0.00000771,-0.00000575,0.00007463,0. 00000750,0.00000717,0.00007420,0.00000065,0.00000262,0.00030415,-0.000 00771,0.00000577,-0.00007461,0.00000749,-0.00000719,-0.00007419|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. 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