Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9184. 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 26-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endop roduct.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; ----------------------- DielsAlder2_endoproduct ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49818 -1.42944 -0.19741 C 0.30438 0.86084 0.84482 C 0.07228 -1.51094 1.1958 C 0.47911 -0.34079 1.7147 C -1.10199 0.94293 0.31038 C -1.58983 -0.35738 -0.21633 O 0.53321 -0.9659 -1.09978 S 1.31992 0.48202 -0.69229 O 2.68454 0.24234 -0.24368 C -2.82261 -0.60167 -0.66084 H -3.13884 -1.56331 -1.04139 H -3.6099 0.13978 -0.67956 C -1.80524 2.07872 0.31219 H -2.81136 2.15694 -0.07464 H -1.43309 3.01281 0.7059 H -0.80211 -2.40101 -0.63503 H 0.14951 -2.47499 1.67637 H 0.94629 -0.21559 2.68461 H 0.65478 1.79686 1.31541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.5302 estimate D2E/DX2 ! ! R3 R(1,7) 1.4467 estimate D2E/DX2 ! ! R4 R(1,16) 1.1081 estimate D2E/DX2 ! ! R5 R(2,4) 1.4937 estimate D2E/DX2 ! ! R6 R(2,5) 1.5067 estimate D2E/DX2 ! ! R7 R(2,8) 1.8808 estimate D2E/DX2 ! ! R8 R(2,19) 1.1047 estimate D2E/DX2 ! ! R9 R(3,4) 1.3431 estimate D2E/DX2 ! ! R10 R(3,17) 1.08 estimate D2E/DX2 ! ! R11 R(4,18) 1.0838 estimate D2E/DX2 ! ! R12 R(5,6) 1.4853 estimate D2E/DX2 ! ! R13 R(5,13) 1.3359 estimate D2E/DX2 ! ! R14 R(6,10) 1.333 estimate D2E/DX2 ! ! R15 R(7,8) 1.6975 estimate D2E/DX2 ! ! R16 R(8,9) 1.4563 estimate D2E/DX2 ! ! R17 R(10,11) 1.0815 estimate D2E/DX2 ! ! R18 R(10,12) 1.0816 estimate D2E/DX2 ! ! R19 R(13,14) 1.0808 estimate D2E/DX2 ! ! R20 R(13,15) 1.0798 estimate D2E/DX2 ! ! A1 A(3,1,6) 108.6167 estimate D2E/DX2 ! ! A2 A(3,1,7) 108.9029 estimate D2E/DX2 ! ! A3 A(3,1,16) 114.919 estimate D2E/DX2 ! ! A4 A(6,1,7) 106.0471 estimate D2E/DX2 ! ! A5 A(6,1,16) 114.4396 estimate D2E/DX2 ! ! A6 A(7,1,16) 103.3058 estimate D2E/DX2 ! ! A7 A(4,2,5) 111.0743 estimate D2E/DX2 ! ! A8 A(4,2,8) 104.522 estimate D2E/DX2 ! ! A9 A(4,2,19) 113.3556 estimate D2E/DX2 ! ! A10 A(5,2,8) 103.0071 estimate D2E/DX2 ! ! A11 A(5,2,19) 113.6405 estimate D2E/DX2 ! ! A12 A(8,2,19) 110.3368 estimate D2E/DX2 ! ! A13 A(1,3,4) 115.1196 estimate D2E/DX2 ! ! A14 A(1,3,17) 119.1116 estimate D2E/DX2 ! ! A15 A(4,3,17) 125.742 estimate D2E/DX2 ! ! A16 A(2,4,3) 116.1317 estimate D2E/DX2 ! ! A17 A(2,4,18) 118.5973 estimate D2E/DX2 ! ! A18 A(3,4,18) 125.2355 estimate D2E/DX2 ! ! A19 A(2,5,6) 112.6219 estimate D2E/DX2 ! ! A20 A(2,5,13) 122.4936 estimate D2E/DX2 ! ! A21 A(6,5,13) 124.8819 estimate D2E/DX2 ! ! A22 A(1,6,5) 112.0021 estimate D2E/DX2 ! ! A23 A(1,6,10) 122.3775 estimate D2E/DX2 ! ! A24 A(5,6,10) 125.6203 estimate D2E/DX2 ! ! A25 A(1,7,8) 116.9996 estimate D2E/DX2 ! ! A26 A(2,8,7) 96.762 estimate D2E/DX2 ! ! A27 A(2,8,9) 106.6989 estimate D2E/DX2 ! ! A28 A(7,8,9) 111.5824 estimate D2E/DX2 ! ! A29 A(6,10,11) 123.4154 estimate D2E/DX2 ! ! A30 A(6,10,12) 123.5917 estimate D2E/DX2 ! ! A31 A(11,10,12) 112.9929 estimate D2E/DX2 ! ! A32 A(5,13,14) 123.4442 estimate D2E/DX2 ! ! A33 A(5,13,15) 123.6784 estimate D2E/DX2 ! ! A34 A(14,13,15) 112.8759 estimate D2E/DX2 ! ! D1 D(6,1,3,4) -52.2735 estimate D2E/DX2 ! ! D2 D(6,1,3,17) 129.4986 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 62.7931 estimate D2E/DX2 ! ! D4 D(7,1,3,17) -115.4348 estimate D2E/DX2 ! ! D5 D(16,1,3,4) 178.0914 estimate D2E/DX2 ! ! D6 D(16,1,3,17) -0.1365 estimate D2E/DX2 ! ! D7 D(3,1,6,5) 53.3716 estimate D2E/DX2 ! ! D8 D(3,1,6,10) -126.6 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -63.5395 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 116.4889 estimate D2E/DX2 ! ! D11 D(16,1,6,5) -176.7286 estimate D2E/DX2 ! ! D12 D(16,1,6,10) 3.2998 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -53.7749 estimate D2E/DX2 ! ! D14 D(6,1,7,8) 62.9438 estimate D2E/DX2 ! ! D15 D(16,1,7,8) -176.365 estimate D2E/DX2 ! ! D16 D(5,2,4,3) 50.6954 estimate D2E/DX2 ! ! D17 D(5,2,4,18) -131.3586 estimate D2E/DX2 ! ! D18 D(8,2,4,3) -59.7297 estimate D2E/DX2 ! ! D19 D(8,2,4,18) 118.2164 estimate D2E/DX2 ! ! D20 D(19,2,4,3) -179.9219 estimate D2E/DX2 ! ! D21 D(19,2,4,18) -1.9758 estimate D2E/DX2 ! ! D22 D(4,2,5,6) -46.0638 estimate D2E/DX2 ! ! D23 D(4,2,5,13) 134.4946 estimate D2E/DX2 ! ! D24 D(8,2,5,6) 65.3326 estimate D2E/DX2 ! ! D25 D(8,2,5,13) -114.1091 estimate D2E/DX2 ! ! D26 D(19,2,5,6) -175.2952 estimate D2E/DX2 ! ! D27 D(19,2,5,13) 5.2631 estimate D2E/DX2 ! ! D28 D(4,2,8,7) 57.1326 estimate D2E/DX2 ! ! D29 D(4,2,8,9) -57.8469 estimate D2E/DX2 ! ! D30 D(5,2,8,7) -59.039 estimate D2E/DX2 ! ! D31 D(5,2,8,9) -174.0185 estimate D2E/DX2 ! ! D32 D(19,2,8,7) 179.3241 estimate D2E/DX2 ! ! D33 D(19,2,8,9) 64.3446 estimate D2E/DX2 ! ! D34 D(1,3,4,2) 0.1892 estimate D2E/DX2 ! ! D35 D(1,3,4,18) -177.6029 estimate D2E/DX2 ! ! D36 D(17,3,4,2) 178.2816 estimate D2E/DX2 ! ! D37 D(17,3,4,18) 0.4896 estimate D2E/DX2 ! ! D38 D(2,5,6,1) -5.0086 estimate D2E/DX2 ! ! D39 D(2,5,6,10) 174.962 estimate D2E/DX2 ! ! D40 D(13,5,6,1) 174.4173 estimate D2E/DX2 ! ! D41 D(13,5,6,10) -5.6121 estimate D2E/DX2 ! ! D42 D(2,5,13,14) 179.4652 estimate D2E/DX2 ! ! D43 D(2,5,13,15) -1.0043 estimate D2E/DX2 ! ! D44 D(6,5,13,14) 0.0935 estimate D2E/DX2 ! ! D45 D(6,5,13,15) 179.624 estimate D2E/DX2 ! ! D46 D(1,6,10,11) -0.2968 estimate D2E/DX2 ! ! D47 D(1,6,10,12) 179.7569 estimate D2E/DX2 ! ! D48 D(5,6,10,11) 179.7355 estimate D2E/DX2 ! ! D49 D(5,6,10,12) -0.2107 estimate D2E/DX2 ! ! D50 D(1,7,8,2) -2.9722 estimate D2E/DX2 ! ! D51 D(1,7,8,9) 108.0098 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498175 -1.429436 -0.197412 2 6 0 0.304383 0.860840 0.844815 3 6 0 0.072282 -1.510940 1.195804 4 6 0 0.479109 -0.340791 1.714702 5 6 0 -1.101989 0.942927 0.310375 6 6 0 -1.589833 -0.357380 -0.216329 7 8 0 0.533207 -0.965903 -1.099779 8 16 0 1.319922 0.482019 -0.692287 9 8 0 2.684544 0.242336 -0.243675 10 6 0 -2.822613 -0.601672 -0.660839 11 1 0 -3.138842 -1.563309 -1.041389 12 1 0 -3.609901 0.139781 -0.679555 13 6 0 -1.805244 2.078719 0.312192 14 1 0 -2.811364 2.156937 -0.074638 15 1 0 -1.433088 3.012811 0.705901 16 1 0 -0.802114 -2.401005 -0.635034 17 1 0 0.149506 -2.474992 1.676367 18 1 0 0.946286 -0.215585 2.684608 19 1 0 0.654778 1.796856 1.315410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641155 0.000000 3 C 1.507685 2.408818 0.000000 4 C 2.407574 1.493703 1.343135 0.000000 5 C 2.500109 1.506734 2.860832 2.473851 0.000000 6 C 1.530157 2.489607 2.467275 2.830137 1.485331 7 O 1.446678 2.677834 2.404001 2.883573 2.882019 8 S 2.684034 1.880826 3.015523 2.679100 2.661470 9 O 3.595367 2.689335 3.459767 3.006530 3.890454 10 C 2.510572 3.766170 3.557289 4.075858 2.507905 11 H 2.775489 4.614116 3.913961 4.709581 3.501036 12 H 3.518202 4.262071 4.449755 4.762711 2.813295 13 C 3.778264 2.493480 4.146266 3.611001 1.335887 14 H 4.269425 3.497591 4.835572 4.501955 2.131670 15 H 4.628563 2.769311 4.792751 3.990091 2.133187 16 H 1.108079 3.748856 2.215570 3.377466 3.487923 17 H 2.241367 3.441401 1.079954 2.159843 3.887717 18 H 3.444698 2.226111 2.158325 1.083812 3.342838 19 H 3.745249 1.104700 3.360822 2.181703 2.196707 6 7 8 9 10 6 C 0.000000 7 O 2.378673 0.000000 8 S 3.065583 1.697483 0.000000 9 O 4.316330 2.611706 1.456329 0.000000 10 C 1.333047 3.403948 4.282052 5.587052 0.000000 11 H 2.129417 3.720786 4.917908 6.148864 1.081464 12 H 2.131296 4.308651 4.941705 6.310352 1.081631 13 C 2.502062 4.090445 3.650355 4.882570 3.027594 14 H 2.798929 4.689264 4.500485 5.822308 2.820227 15 H 3.497608 4.791342 3.992355 5.052932 4.106488 16 H 2.229847 2.014594 3.580243 4.392858 2.705676 17 H 3.330447 3.183012 3.965389 4.182924 4.219639 18 H 3.855832 3.880103 3.468382 3.435997 5.054273 19 H 3.467742 3.671615 2.490394 2.994533 4.663769 11 12 13 14 15 11 H 0.000000 12 H 1.803701 0.000000 13 C 4.107923 2.828397 0.000000 14 H 3.857730 2.252222 1.080756 0.000000 15 H 5.186858 3.861645 1.079831 1.800391 0.000000 16 H 2.515384 3.786983 4.687370 5.012581 5.612988 17 H 4.362407 5.149810 5.139874 5.769535 5.793306 18 H 5.691018 5.674744 4.296872 5.230892 4.472051 19 H 5.588986 4.991319 2.671629 3.751804 2.491833 16 17 18 19 16 H 0.000000 17 H 2.500726 0.000000 18 H 4.342003 2.599294 0.000000 19 H 4.852711 4.316744 2.451448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.399921 -1.460599 -0.029541 2 6 0 0.335016 0.968291 0.702619 3 6 0 0.171614 -1.343133 1.360662 4 6 0 0.543903 -0.104030 1.721266 5 6 0 -1.072744 0.939295 0.166319 6 6 0 -1.522231 -0.432158 -0.184802 7 8 0 0.618246 -1.089156 -0.987792 8 16 0 1.362282 0.421668 -0.775026 9 8 0 2.732950 0.282078 -0.303138 10 6 0 -2.747064 -0.767859 -0.589900 11 1 0 -3.034952 -1.779654 -0.840811 12 1 0 -3.555533 -0.058238 -0.702767 13 6 0 -1.808681 2.044825 0.022120 14 1 0 -2.816357 2.042813 -0.368544 15 1 0 -1.464100 3.032654 0.289500 16 1 0 -0.675193 -2.489328 -0.335778 17 1 0 0.276435 -2.233615 1.962622 18 1 0 1.006518 0.160083 2.665131 19 1 0 0.657732 1.967429 1.046043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587058 0.9800186 0.8653996 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.755740640227 -2.760132922092 -0.055825148475 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 0.633088780254 1.829805106868 1.327757544028 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 0.324302978501 -2.538154431140 2.571278221304 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 1.027828305112 -0.196588682548 3.252722204926 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.027191936676 1.775010217782 0.314297210427 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 -2.876599964750 -0.816659593923 -0.349225560930 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 O7 Shell 7 SP 6 bf 25 - 28 1.168316441181 -2.058206631097 -1.866655471417 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S8 Shell 8 SPD 6 bf 29 - 37 2.574340658150 0.796837250977 -1.464586776262 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 38 - 41 5.164527663143 0.533050813746 -0.572848272191 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 42 - 45 -5.191197750256 -1.451043984103 -1.114749352267 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 H11 Shell 11 S 6 bf 46 - 46 -5.735227322353 -3.363059459500 -1.588901660950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 47 - 47 -6.718984449678 -0.110053802848 -1.328037951477 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 C13 Shell 13 SP 6 bf 48 - 51 -3.417912187661 3.864159655425 0.041801287998 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 H14 Shell 14 S 6 bf 52 - 52 -5.322142950547 3.860357985791 -0.696448128137 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 H15 Shell 15 S 6 bf 53 - 53 -2.766747853889 5.730886351247 0.547075568348 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 54 - 54 -1.275929171421 -4.704148359218 -0.634528790864 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 H17 Shell 17 S 6 bf 55 - 55 0.522386196439 -4.220919914947 3.708818751396 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 H18 Shell 18 S 6 bf 56 - 56 1.902043441818 0.302513071889 5.036367757300 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 H19 Shell 19 S 6 bf 57 - 57 1.242933238858 3.717902453142 1.976734381375 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 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1740651479 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340759280880E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99247 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78411 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47804 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12640 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18831 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99247 1 1 C 1S 0.22293 -0.32550 0.17720 -0.07364 -0.27301 2 1PX 0.05900 -0.01535 0.15951 0.05565 0.11696 3 1PY 0.08898 -0.07974 -0.00083 -0.02027 0.02433 4 1PZ 0.00226 0.00283 -0.10442 0.16072 -0.10322 5 2 C 1S 0.28254 -0.14370 -0.20909 0.25279 0.20336 6 1PX 0.01866 0.09708 0.08637 0.03569 -0.06490 7 1PY -0.08847 0.05446 -0.02953 -0.08266 0.06795 8 1PZ -0.04779 -0.01791 0.00582 0.09690 -0.06343 9 3 C 1S 0.19162 -0.22655 0.03594 0.32418 -0.27281 10 1PX 0.00324 0.02584 0.00741 0.05074 0.03431 11 1PY 0.08037 -0.06058 -0.03608 0.13635 -0.00585 12 1PZ -0.06052 0.06891 -0.05415 0.05782 0.03311 13 4 C 1S 0.21951 -0.17934 -0.07508 0.44036 -0.10294 14 1PX -0.02142 0.05272 0.02061 -0.02707 0.01954 15 1PY -0.00605 0.03976 -0.05353 -0.04936 0.12517 16 1PZ -0.09982 0.05847 0.01508 -0.05465 -0.00958 17 5 C 1S 0.18088 -0.25032 -0.39906 -0.10798 0.27551 18 1PX 0.06403 -0.00923 0.05190 0.14833 0.02727 19 1PY -0.04655 0.06046 -0.05860 0.01465 0.18062 20 1PZ 0.00804 0.00035 0.00250 0.08049 0.01068 21 6 C 1S 0.15978 -0.29602 -0.21233 -0.32784 -0.26729 22 1PX 0.07394 -0.06111 0.08493 0.13124 0.07526 23 1PY 0.00952 0.00177 -0.11558 0.01485 0.17244 24 1PZ 0.01981 -0.01756 -0.01640 0.07222 0.01986 25 7 O 1S 0.30187 -0.20420 0.59746 -0.29149 0.33783 26 1PX -0.00530 0.12789 -0.06176 0.04108 0.06260 27 1PY 0.10308 0.02656 0.02425 -0.01403 0.10104 28 1PZ 0.11445 -0.09102 0.11140 -0.01317 -0.01641 29 8 S 1S 0.52271 0.27373 0.01970 -0.04631 0.11125 30 1PX 0.08546 0.28453 -0.07522 -0.04457 -0.16272 31 1PY -0.10373 -0.00019 -0.14311 0.07029 -0.05980 32 1PZ 0.16759 0.05541 -0.05260 0.05978 -0.00711 33 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 34 1D+1 0.01689 0.03839 0.00011 -0.01602 -0.01562 35 1D-1 0.00404 0.00100 -0.00155 0.00088 0.01184 36 1D+2 0.03965 0.04600 -0.02114 -0.00605 -0.02577 37 1D-2 0.00432 -0.01070 0.02131 -0.00778 0.01261 38 9 O 1S 0.39393 0.49924 -0.10659 -0.10981 -0.21204 39 1PX -0.22907 -0.20617 0.02698 0.02836 0.02804 40 1PY 0.00818 0.02400 -0.02747 0.00738 -0.01475 41 1PZ -0.05213 -0.07473 0.00417 0.02893 0.01700 42 10 C 1S 0.04126 -0.13457 -0.18073 -0.36234 -0.29979 43 1PX 0.03466 -0.07524 -0.04944 -0.09949 -0.09007 44 1PY 0.00759 -0.01711 -0.05173 -0.03613 0.02255 45 1PZ 0.01043 -0.02416 -0.02793 -0.02628 -0.02986 46 11 H 1S 0.01312 -0.04644 -0.05149 -0.13626 -0.13459 47 12 H 1S 0.01174 -0.04415 -0.08534 -0.14477 -0.09335 48 13 C 1S 0.05302 -0.11003 -0.32745 -0.14897 0.31575 49 1PX 0.02904 -0.03232 -0.06586 0.01095 0.08161 50 1PY -0.03302 0.05958 0.10808 0.05635 -0.05360 51 1PZ 0.00513 -0.00531 -0.01399 0.01629 0.01852 52 14 H 1S 0.01412 -0.03953 -0.12412 -0.08160 0.10205 53 15 H 1S 0.01863 -0.03351 -0.11870 -0.04005 0.13767 54 16 H 1S 0.05735 -0.10944 0.07013 -0.05402 -0.13484 55 17 H 1S 0.04642 -0.06480 0.01656 0.11270 -0.11268 56 18 H 1S 0.05914 -0.04582 -0.03110 0.16724 -0.03247 57 19 H 1S 0.08841 -0.03339 -0.09819 0.09626 0.10331 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78411 -0.71294 1 1 C 1S 0.29185 -0.28968 -0.08484 -0.18814 -0.09930 2 1PX 0.07920 0.10294 -0.06633 -0.00884 0.18886 3 1PY -0.08097 -0.01531 0.10624 0.16620 -0.10781 4 1PZ 0.05520 0.04110 0.21714 -0.09360 0.13590 5 2 C 1S -0.27784 -0.22138 -0.27668 -0.11054 0.12860 6 1PX -0.08634 0.05784 -0.04318 -0.16657 -0.20559 7 1PY 0.04243 -0.05716 -0.09965 -0.10232 0.13846 8 1PZ -0.00639 0.11463 -0.21212 0.11036 -0.12436 9 3 C 1S 0.24802 0.24492 0.21665 -0.10294 0.25126 10 1PX -0.04001 0.11841 -0.02823 0.04040 -0.01314 11 1PY -0.09126 0.10384 -0.04536 0.15791 -0.19301 12 1PZ -0.07246 0.19136 0.01542 0.10694 0.01083 13 4 C 1S -0.10846 0.32093 -0.17596 0.16473 -0.22822 14 1PX -0.03164 0.02437 -0.05211 -0.03054 -0.09256 15 1PY -0.16084 -0.17199 -0.23568 -0.00106 -0.12159 16 1PZ 0.03261 0.10166 -0.02549 0.06500 -0.08550 17 5 C 1S 0.11717 -0.10237 0.10607 0.23386 0.22382 18 1PX -0.14926 -0.18709 -0.07976 -0.05424 0.16056 19 1PY 0.16492 0.12524 -0.14805 -0.24076 0.06198 20 1PZ -0.02458 -0.02618 -0.08983 -0.00811 0.06821 21 6 C 1S -0.12494 -0.10425 0.14071 0.22495 -0.20156 22 1PX 0.15440 -0.24781 0.07963 0.08619 -0.09535 23 1PY 0.01095 0.03767 0.13273 0.22528 0.14054 24 1PZ 0.05697 -0.05536 0.06823 0.05577 0.02514 25 7 O 1S -0.01910 0.25617 -0.15529 0.18157 0.10794 26 1PX -0.11374 0.15404 0.20988 -0.02846 0.07192 27 1PY -0.16435 0.06409 0.29281 -0.04503 -0.08716 28 1PZ 0.08129 -0.06979 -0.04275 -0.06750 -0.00159 29 8 S 1S -0.20619 -0.03208 0.33608 -0.32240 -0.12940 30 1PX 0.16858 0.03545 -0.10740 0.10156 0.00091 31 1PY 0.01831 -0.13368 -0.11961 -0.06575 0.01582 32 1PZ -0.04120 -0.07920 -0.07501 -0.07507 -0.00421 33 1D 0 -0.01030 -0.01021 -0.01493 -0.01355 -0.00674 34 1D+1 0.02131 0.01444 -0.00243 0.01785 -0.00644 35 1D-1 -0.01588 -0.00024 0.00450 -0.00826 0.00345 36 1D+2 0.02618 -0.01917 -0.02393 0.01466 0.00068 37 1D-2 -0.00968 0.01598 0.02020 0.00435 -0.00978 38 9 O 1S 0.27988 0.00289 -0.27866 0.32375 0.14262 39 1PX 0.01272 0.00890 -0.08905 0.11530 0.08352 40 1PY 0.00492 -0.03309 -0.03327 -0.02639 -0.00358 41 1PZ -0.02165 -0.01508 -0.04764 0.00220 0.01412 42 10 C 1S -0.31143 0.27996 -0.15347 -0.17892 0.19393 43 1PX -0.02461 -0.06901 0.06538 0.11079 -0.22050 44 1PY -0.00452 0.03297 0.06527 0.10577 -0.00353 45 1PZ -0.00521 -0.01195 0.03778 0.04715 -0.05141 46 11 H 1S -0.13570 0.12305 -0.12208 -0.16442 0.14046 47 12 H 1S -0.12875 0.17404 -0.07910 -0.10076 0.18506 48 13 C 1S 0.38115 0.24158 -0.05678 -0.21291 -0.22191 49 1PX 0.01228 -0.06675 -0.01688 0.02965 0.19251 50 1PY -0.01924 0.01886 -0.07952 -0.16618 -0.16780 51 1PZ 0.00508 -0.01461 -0.02971 0.00470 0.05324 52 14 H 1S 0.16385 0.15366 -0.01660 -0.12189 -0.21776 53 15 H 1S 0.16889 0.10720 -0.07688 -0.18139 -0.15680 54 16 H 1S 0.14674 -0.13528 -0.11753 -0.16166 -0.03249 55 17 H 1S 0.12994 0.13044 0.12261 -0.08679 0.21806 56 18 H 1S -0.06109 0.17732 -0.14117 0.09959 -0.19487 57 19 H 1S -0.11402 -0.09550 -0.22364 -0.11318 0.07168 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.00121 -0.01459 -0.11649 0.14778 -0.06288 2 1PX -0.24601 -0.20066 0.13365 0.00126 0.13953 3 1PY -0.17962 0.15782 0.03232 -0.26883 -0.03133 4 1PZ -0.04038 0.21678 0.12644 0.24829 0.03859 5 2 C 1S 0.04726 0.08014 0.19699 0.00155 -0.02574 6 1PX -0.01374 -0.17814 0.24312 0.02528 0.00690 7 1PY 0.29314 -0.01645 0.11526 -0.08693 -0.05117 8 1PZ 0.04305 0.10259 0.05720 0.31827 0.06016 9 3 C 1S 0.08102 0.02298 0.14488 -0.08118 0.01922 10 1PX -0.01583 -0.14150 -0.00223 -0.15282 0.05493 11 1PY -0.25276 0.07599 -0.20195 -0.10391 0.26533 12 1PZ 0.25039 -0.09414 -0.03641 -0.27466 -0.14058 13 4 C 1S 0.01006 -0.06690 -0.14952 0.06257 0.01124 14 1PX 0.06772 -0.16310 0.00728 0.01637 -0.09720 15 1PY 0.02697 0.03025 0.05784 0.32793 -0.13624 16 1PZ 0.28442 -0.15460 -0.17360 -0.02794 -0.26967 17 5 C 1S 0.03630 -0.10333 -0.17989 0.05339 -0.01230 18 1PX 0.01653 0.18617 -0.06568 -0.20769 -0.08130 19 1PY 0.11751 0.02591 -0.18730 -0.01893 0.23685 20 1PZ 0.02522 0.15307 -0.04296 0.07818 0.08047 21 6 C 1S 0.14457 0.03847 0.15611 -0.07251 0.02417 22 1PX -0.08716 0.07219 -0.19031 -0.07085 -0.32629 23 1PY -0.15185 -0.24176 0.12807 0.10717 -0.12429 24 1PZ -0.03866 0.07897 -0.00708 0.14030 -0.05207 25 7 O 1S 0.14182 0.06419 0.09132 0.01194 0.03508 26 1PX 0.12375 0.23744 0.06392 0.33645 0.09003 27 1PY 0.01830 0.27138 -0.07916 0.01585 -0.21537 28 1PZ -0.26673 -0.15122 0.02553 -0.01963 0.10014 29 8 S 1S 0.06417 -0.17383 -0.12008 -0.01212 -0.01958 30 1PX 0.04139 -0.05322 -0.04635 0.10782 0.14762 31 1PY -0.01132 -0.23605 0.05977 -0.23035 0.01380 32 1PZ -0.13043 -0.12906 0.13694 -0.09835 0.06164 33 1D 0 -0.01157 -0.02224 0.02193 -0.01176 0.00372 34 1D+1 0.01350 0.00040 -0.01134 0.01215 0.00877 35 1D-1 0.01995 0.00938 0.01260 -0.00817 -0.01506 36 1D+2 -0.00870 -0.03391 -0.02054 -0.02742 0.01346 37 1D-2 -0.00108 0.02228 -0.00303 -0.00159 -0.01883 38 9 O 1S -0.04278 0.22755 0.09109 -0.08790 -0.15053 39 1PX -0.02178 0.20689 0.08996 -0.06620 -0.18626 40 1PY 0.00602 -0.13407 0.02852 -0.13459 0.02117 41 1PZ -0.07665 0.00561 0.12805 -0.08770 -0.04665 42 10 C 1S -0.10017 0.01935 -0.06199 -0.01612 0.00075 43 1PX 0.29860 0.03760 0.20734 -0.11209 0.35829 44 1PY -0.06038 -0.18358 0.28706 0.10908 -0.01783 45 1PZ 0.08124 0.02461 0.11835 0.05630 0.13187 46 11 H 1S -0.07630 0.10415 -0.26477 -0.05852 -0.08184 47 12 H 1S -0.22802 -0.08501 -0.01471 0.09330 -0.21629 48 13 C 1S -0.04697 0.08256 0.02607 -0.03016 -0.00246 49 1PX 0.16363 0.00827 -0.26601 -0.08245 0.26465 50 1PY -0.03904 0.27442 0.14161 -0.23159 -0.07271 51 1PZ 0.05939 0.07284 -0.08130 0.01713 0.13670 52 14 H 1S -0.14134 0.01886 0.19655 0.03293 -0.21402 53 15 H 1S -0.00125 0.21349 0.03864 -0.16952 0.02914 54 16 H 1S 0.15759 -0.10554 -0.13054 0.19593 -0.04837 55 17 H 1S 0.25952 -0.06979 0.17032 -0.09272 -0.19113 56 18 H 1S 0.18735 -0.15983 -0.16309 0.07779 -0.21294 57 19 H 1S 0.19785 0.01932 0.22349 0.01190 -0.03187 16 17 18 19 20 O O O O O Eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 1 1 C 1S 0.04585 0.05517 -0.00918 0.11849 0.00795 2 1PX 0.07327 0.19038 -0.02795 -0.14977 -0.07935 3 1PY 0.10616 0.27156 0.32820 -0.08040 0.02814 4 1PZ 0.06386 0.08758 0.08476 -0.00139 0.24555 5 2 C 1S -0.04188 -0.09062 0.00903 -0.00329 -0.10133 6 1PX 0.23104 -0.07945 0.15575 0.06294 0.21511 7 1PY 0.07389 0.25086 0.30997 0.21249 -0.06612 8 1PZ -0.05117 0.11455 0.19454 -0.07180 -0.09255 9 3 C 1S -0.01399 0.00000 0.08151 0.00330 -0.00057 10 1PX 0.06725 -0.04745 -0.08692 -0.03762 -0.12400 11 1PY -0.05539 -0.07585 0.08934 0.33297 -0.00234 12 1PZ -0.11514 -0.12063 -0.03570 -0.04479 -0.16622 13 4 C 1S 0.00324 -0.02053 -0.05663 0.03227 0.01483 14 1PX 0.19582 0.07279 -0.08535 -0.09334 0.09319 15 1PY 0.02445 0.06501 -0.05662 -0.23886 0.05426 16 1PZ 0.07654 0.25612 -0.03167 -0.01273 0.08227 17 5 C 1S -0.00595 -0.03132 -0.02980 -0.07499 0.01226 18 1PX -0.16674 0.03599 -0.21750 -0.00934 -0.14293 19 1PY 0.23805 -0.01997 0.05848 0.16078 -0.06177 20 1PZ -0.14872 0.07389 -0.00220 -0.05741 -0.05225 21 6 C 1S -0.02466 0.07127 0.01768 -0.04809 0.05324 22 1PX -0.04341 0.02464 0.18386 -0.02962 0.08328 23 1PY -0.09357 0.04313 -0.09237 -0.07351 0.06060 24 1PZ -0.10376 0.03814 0.08623 -0.04586 0.20728 25 7 O 1S -0.14341 -0.10183 0.07246 0.01311 0.18159 26 1PX 0.02018 -0.06434 -0.10311 -0.06378 0.15085 27 1PY 0.29618 0.08759 0.01366 0.15400 -0.13584 28 1PZ 0.27620 0.32893 -0.06531 -0.22580 -0.25176 29 8 S 1S -0.06130 -0.00911 -0.01832 0.09054 0.00685 30 1PX -0.25066 0.13187 0.15953 -0.10959 -0.05463 31 1PY -0.15120 -0.07828 0.11330 0.07968 0.25867 32 1PZ 0.15589 -0.09771 -0.10051 -0.16914 0.15852 33 1D 0 0.01558 -0.04235 -0.02035 -0.00390 0.04218 34 1D+1 -0.01060 0.01415 0.02181 -0.02020 0.03127 35 1D-1 -0.00066 -0.02240 0.01175 0.02733 0.03564 36 1D+2 -0.06916 0.01559 0.02603 -0.01750 -0.02655 37 1D-2 0.02200 0.01128 0.02725 0.02520 0.05157 38 9 O 1S 0.21631 -0.09714 -0.10109 0.11004 0.02426 39 1PX 0.25243 -0.12163 -0.11471 0.22812 0.01148 40 1PY -0.15485 -0.03638 0.17604 0.08057 0.40747 41 1PZ 0.30258 -0.17929 -0.17209 -0.07129 0.32150 42 10 C 1S 0.00014 0.03840 -0.01391 -0.00912 -0.00327 43 1PX 0.11318 -0.07979 -0.09216 -0.10705 -0.14501 44 1PY -0.09775 0.24474 -0.25116 0.43658 -0.05974 45 1PZ -0.02572 0.03301 -0.03959 0.02530 0.07210 46 11 H 1S 0.04288 -0.13903 0.18092 -0.28769 0.05841 47 12 H 1S -0.10443 0.16318 -0.06083 0.26314 0.03403 48 13 C 1S 0.00196 -0.02968 0.00640 -0.02497 0.01281 49 1PX 0.16111 0.23047 -0.15532 0.06106 0.23698 50 1PY -0.26909 0.24707 -0.29347 -0.08721 0.11507 51 1PZ -0.03792 0.16085 -0.05527 -0.03629 0.11471 52 14 H 1S -0.10310 -0.19922 0.11221 -0.02917 -0.19423 53 15 H 1S -0.14330 0.23021 -0.22793 -0.06297 0.16677 54 16 H 1S -0.07311 -0.21860 -0.24170 0.13940 -0.05346 55 17 H 1S -0.01648 -0.00857 -0.02985 -0.22283 -0.08007 56 18 H 1S 0.11576 0.18868 -0.08786 -0.06389 0.10880 57 19 H 1S 0.05760 0.13248 0.27557 0.13406 -0.06351 21 22 23 24 25 O O O O O Eigenvalues -- -0.47804 -0.47419 -0.45595 -0.43666 -0.41088 1 1 C 1S 0.02268 -0.00338 0.01163 -0.01608 0.00689 2 1PX 0.00668 0.23610 -0.03779 0.04657 0.04345 3 1PY -0.10938 -0.06084 0.10850 -0.17340 -0.16955 4 1PZ 0.07876 0.16554 0.01753 -0.18568 -0.04003 5 2 C 1S -0.00948 0.00840 -0.00999 -0.03018 -0.06253 6 1PX -0.05336 -0.14454 -0.27181 0.09959 -0.16236 7 1PY 0.35413 -0.02291 -0.02896 0.11125 0.12117 8 1PZ -0.23613 -0.14191 -0.10818 0.08059 0.24568 9 3 C 1S -0.03825 -0.00840 -0.02937 -0.03638 0.00563 10 1PX 0.04883 -0.05281 -0.15876 0.12828 -0.10282 11 1PY 0.26652 -0.00373 -0.02301 0.08416 0.08135 12 1PZ -0.07333 -0.21494 0.08001 0.15383 0.06434 13 4 C 1S -0.01944 0.03742 -0.02077 -0.02069 0.01183 14 1PX 0.06263 0.04481 -0.11447 -0.02970 -0.22795 15 1PY -0.30084 0.05762 0.02403 -0.13533 -0.00362 16 1PZ 0.22587 0.16167 0.20840 -0.05173 0.01900 17 5 C 1S 0.04165 0.02153 -0.01760 0.02178 0.02396 18 1PX 0.12848 0.14510 0.11244 -0.26861 0.02598 19 1PY -0.15398 -0.02441 0.16129 -0.20995 -0.08435 20 1PZ -0.06071 -0.01675 0.34798 0.31951 -0.05953 21 6 C 1S 0.04163 -0.04567 -0.06331 0.00915 -0.02859 22 1PX 0.03581 -0.20155 -0.15762 -0.09618 0.00827 23 1PY 0.08274 0.03903 -0.28701 0.16827 0.18395 24 1PZ 0.08187 -0.02549 0.20503 0.33252 -0.29489 25 7 O 1S 0.02501 -0.00187 0.02049 -0.08660 -0.04030 26 1PX 0.35116 0.06370 -0.06720 -0.09622 0.06843 27 1PY -0.23374 -0.01139 0.05640 0.15515 0.30492 28 1PZ 0.11661 0.13930 0.10078 0.17951 0.17028 29 8 S 1S -0.07360 0.14440 -0.01450 0.12893 -0.06546 30 1PX 0.03801 -0.07088 -0.02922 -0.10841 0.04208 31 1PY -0.10569 0.21888 0.03483 0.00318 -0.06899 32 1PZ 0.13956 -0.25015 0.16949 -0.07177 0.00736 33 1D 0 0.00605 -0.03252 0.00452 0.00157 -0.03542 34 1D+1 0.00750 -0.08319 0.06041 -0.02068 0.11898 35 1D-1 -0.00929 0.01624 -0.00577 -0.00174 0.00905 36 1D+2 -0.03338 -0.00586 -0.00039 -0.04220 -0.02325 37 1D-2 -0.07165 0.05881 0.03537 0.03886 0.15721 38 9 O 1S -0.03461 0.09350 -0.01909 0.06011 -0.02083 39 1PX -0.11393 0.36099 -0.16262 0.20073 -0.16627 40 1PY -0.23183 0.34360 0.14075 0.03416 0.45579 41 1PZ 0.14528 -0.33040 0.31586 0.00569 0.31069 42 10 C 1S -0.01096 0.02646 0.01478 -0.01706 0.00005 43 1PX -0.01651 0.19465 0.00722 -0.08800 0.11455 44 1PY -0.11840 -0.13369 0.12345 -0.16334 -0.00123 45 1PZ 0.01637 0.05220 0.25371 0.23170 -0.28559 46 11 H 1S 0.08372 0.06069 -0.13935 0.09990 0.03893 47 12 H 1S -0.05238 -0.16704 0.06090 -0.07087 -0.05221 48 13 C 1S -0.03397 -0.00814 0.00207 -0.01300 -0.02583 49 1PX -0.15874 -0.14096 -0.24660 -0.08101 -0.01393 50 1PY 0.08547 0.00810 -0.17561 0.05278 0.07084 51 1PZ -0.11486 -0.10831 0.10901 0.36721 -0.05157 52 14 H 1S 0.12313 0.11986 0.16079 -0.06241 0.00806 53 15 H 1S -0.01271 -0.05668 -0.17549 0.09274 0.02871 54 16 H 1S 0.07756 -0.03819 -0.08198 0.16834 0.14901 55 17 H 1S -0.22426 -0.10088 0.01904 0.00118 -0.03149 56 18 H 1S 0.10919 0.16365 0.10156 -0.09357 -0.06608 57 19 H 1S 0.17008 -0.07636 -0.12154 0.11278 0.08249 26 27 28 29 30 O O O O V Eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 -0.01185 1 1 C 1S 0.01286 0.02765 -0.01493 0.01734 0.03264 2 1PX -0.21185 -0.02560 -0.01296 0.06588 0.09573 3 1PY 0.08214 -0.00791 -0.07566 0.08499 0.03473 4 1PZ -0.15095 0.03127 -0.04539 -0.07921 -0.08871 5 2 C 1S 0.03533 0.00596 0.01532 -0.10627 0.04774 6 1PX 0.04736 -0.13518 0.00248 -0.21641 0.07373 7 1PY -0.07717 0.04875 -0.00092 0.07354 -0.01910 8 1PZ 0.00431 -0.00610 0.04841 0.32556 -0.10315 9 3 C 1S -0.07390 0.00783 -0.02494 0.00382 0.02461 10 1PX 0.17390 0.54610 0.03588 0.19930 -0.04456 11 1PY -0.03905 -0.08260 0.00577 -0.03932 0.00003 12 1PZ 0.22694 -0.27686 0.06795 -0.04095 -0.02269 13 4 C 1S -0.00291 -0.01303 0.01743 0.02287 0.03022 14 1PX 0.06194 0.53168 -0.00530 0.03771 -0.06377 15 1PY -0.02423 -0.12199 0.00822 0.04477 0.05193 16 1PZ -0.10939 -0.18052 -0.05835 -0.10377 -0.01017 17 5 C 1S -0.01787 0.05286 0.01309 0.00396 -0.00966 18 1PX 0.00674 0.09903 0.12736 0.07336 0.13548 19 1PY 0.08276 -0.00845 0.01580 0.02607 0.05378 20 1PZ 0.00278 0.15389 -0.34925 -0.06958 -0.37915 21 6 C 1S 0.08252 0.00990 -0.02152 0.03879 0.00001 22 1PX 0.19914 0.02374 -0.14084 0.03709 0.10674 23 1PY -0.20417 -0.04615 -0.00596 -0.06600 0.05145 24 1PZ 0.02063 -0.02387 0.35130 0.06290 -0.35691 25 7 O 1S 0.00710 0.00404 -0.00519 -0.05277 -0.06789 26 1PX 0.52138 -0.04563 -0.11530 0.05770 0.08301 27 1PY -0.16522 0.20609 0.22982 -0.25044 -0.05533 28 1PZ 0.41663 -0.20246 0.07350 0.01350 -0.05680 29 8 S 1S -0.04721 -0.14371 -0.16183 0.35813 -0.06068 30 1PX 0.06628 0.08229 0.05528 -0.01652 -0.01294 31 1PY -0.01442 -0.07450 -0.10339 0.14366 -0.15562 32 1PZ 0.05498 -0.02429 0.05205 -0.42226 -0.21548 33 1D 0 -0.03054 -0.02967 -0.05067 0.10175 0.01973 34 1D+1 -0.06991 0.05775 0.03000 0.08093 0.02990 35 1D-1 0.00871 0.02394 0.01503 -0.08136 0.01618 36 1D+2 -0.04968 0.03732 0.05047 -0.12412 0.04671 37 1D-2 0.06112 0.06917 0.06235 -0.03753 -0.00918 38 9 O 1S -0.01001 -0.02646 -0.02088 0.02233 0.02493 39 1PX 0.16987 -0.14647 -0.13023 0.09256 -0.09110 40 1PY 0.31228 0.20643 0.13161 -0.10682 0.08662 41 1PZ -0.16633 0.00752 -0.08816 0.45355 0.06092 42 10 C 1S -0.02739 0.00246 0.00134 0.00149 0.00712 43 1PX -0.11225 0.01084 -0.12508 -0.04130 -0.12942 44 1PY 0.09440 0.02686 -0.08591 -0.00978 -0.07935 45 1PZ -0.02002 -0.01889 0.48011 0.11166 0.48788 46 11 H 1S -0.06723 -0.01974 0.00662 -0.00889 -0.00220 47 12 H 1S 0.11967 0.01713 -0.01438 0.01729 0.00001 48 13 C 1S 0.02136 -0.01419 -0.00140 -0.00660 0.00155 49 1PX 0.03163 -0.11117 0.18387 0.05648 -0.18416 50 1PY -0.06119 -0.01000 0.07411 0.02441 -0.06606 51 1PZ -0.00689 0.09713 -0.47811 -0.20325 0.47784 52 14 H 1S -0.00244 0.05676 -0.00247 0.01804 -0.00276 53 15 H 1S -0.03036 -0.02887 0.00717 -0.01444 0.00268 54 16 H 1S 0.02086 0.02389 0.07470 -0.06612 -0.01314 55 17 H 1S 0.10805 -0.02498 0.01808 0.03518 0.00947 56 18 H 1S -0.07534 0.02921 -0.03924 -0.05251 0.00533 57 19 H 1S -0.02674 0.00485 0.02325 0.02927 0.01699 31 32 33 34 35 V V V V V Eigenvalues -- -0.00302 0.01391 0.03077 0.04609 0.05548 1 1 C 1S -0.04993 -0.04378 -0.05186 0.02692 0.03095 2 1PX -0.14776 -0.06619 -0.14597 0.03614 0.04948 3 1PY -0.06253 -0.05263 -0.02903 0.02216 0.03859 4 1PZ 0.13107 0.08200 0.06957 -0.03760 -0.08378 5 2 C 1S 0.05039 -0.07444 -0.14462 0.11828 0.08061 6 1PX 0.10271 -0.13279 -0.19278 0.18046 0.07587 7 1PY -0.04993 0.04145 0.08368 -0.08127 -0.05756 8 1PZ -0.12584 0.13508 0.27488 -0.23446 -0.11300 9 3 C 1S -0.02294 -0.00357 0.03729 -0.00110 0.02687 10 1PX -0.20117 0.44401 -0.27677 0.19731 -0.10095 11 1PY 0.04628 -0.07293 0.03871 -0.03759 0.00115 12 1PZ 0.13294 -0.18117 0.05359 -0.09145 -0.01694 13 4 C 1S 0.04577 0.02534 -0.00638 -0.00333 -0.03200 14 1PX 0.25409 -0.40556 0.32390 -0.25976 0.05791 15 1PY -0.00739 0.09295 -0.07831 0.04158 -0.05573 16 1PZ -0.16423 0.15166 -0.12955 0.11371 0.00926 17 5 C 1S 0.02878 -0.04798 0.06185 0.02428 -0.02042 18 1PX 0.07031 -0.06180 0.09154 0.02467 -0.21152 19 1PY 0.00323 -0.00076 0.01718 -0.01110 -0.06203 20 1PZ -0.09281 -0.08548 -0.02810 0.05212 0.52405 21 6 C 1S -0.02127 0.04405 -0.02857 -0.00142 -0.00399 22 1PX -0.04590 0.08321 0.03619 0.00773 0.12187 23 1PY 0.00441 -0.03229 0.08968 0.00596 0.08802 24 1PZ 0.07415 -0.11997 -0.26744 -0.01995 -0.45293 25 7 O 1S 0.14808 0.09633 0.08236 0.03745 -0.01732 26 1PX 0.04533 0.10251 -0.08385 -0.00998 0.12909 27 1PY 0.23972 0.15129 0.06176 0.21941 0.04326 28 1PZ 0.29669 0.03894 0.03590 -0.01862 -0.01455 29 8 S 1S -0.16461 -0.03670 0.14582 -0.02036 -0.08239 30 1PX 0.05442 -0.19554 0.23673 0.67680 -0.08528 31 1PY 0.49628 0.46043 0.16854 0.06053 0.08833 32 1PZ -0.37356 0.24233 0.42261 -0.08123 -0.14184 33 1D 0 -0.04344 -0.13741 -0.01596 0.11658 -0.01367 34 1D+1 0.07474 0.05809 -0.08435 -0.18720 0.03528 35 1D-1 -0.06110 -0.02573 -0.03302 0.05780 0.01543 36 1D+2 -0.00068 0.00314 -0.18228 -0.25339 0.03847 37 1D-2 -0.02150 -0.01748 0.06197 0.08193 -0.02095 38 9 O 1S 0.05350 0.04517 -0.10569 -0.14544 0.04550 39 1PX -0.25281 -0.08811 0.27801 0.20269 -0.12498 40 1PY -0.21586 -0.19098 -0.11374 -0.08477 -0.01774 41 1PZ 0.07002 -0.14278 -0.04748 0.19400 -0.00046 42 10 C 1S -0.00318 -0.01592 -0.00025 0.00372 -0.00034 43 1PX 0.02609 -0.05648 -0.06812 0.00085 -0.09977 44 1PY 0.01749 -0.02521 -0.03854 -0.00082 -0.05670 45 1PZ -0.09460 0.12290 0.24130 0.01893 0.34371 46 11 H 1S -0.00012 -0.00624 0.00357 0.00007 0.00311 47 12 H 1S -0.00220 0.01647 -0.00866 0.00014 -0.00451 48 13 C 1S -0.00166 0.00218 -0.02818 0.00994 0.00807 49 1PX -0.04711 -0.02067 -0.04310 0.02004 0.15486 50 1PY -0.01306 -0.01095 0.02536 -0.00473 0.04443 51 1PZ 0.11810 0.05984 0.04950 -0.02834 -0.38516 52 14 H 1S 0.00529 -0.01557 0.01959 0.00460 -0.00502 53 15 H 1S 0.00133 0.00685 -0.00631 -0.00112 -0.00107 54 16 H 1S 0.06111 0.03808 0.00949 0.03093 0.01058 55 17 H 1S 0.00122 -0.00287 -0.02358 0.00626 -0.00697 56 18 H 1S -0.00872 -0.02462 -0.01324 0.02075 0.03201 57 19 H 1S -0.02744 -0.03018 -0.02525 -0.02679 -0.00701 36 37 38 39 40 V V V V V Eigenvalues -- 0.11175 0.11467 0.12640 0.13104 0.13531 1 1 C 1S -0.04954 -0.24439 0.31186 -0.27363 0.01758 2 1PX 0.42351 -0.33891 -0.25568 -0.19895 0.28359 3 1PY -0.17913 -0.29675 0.26125 -0.11742 -0.14503 4 1PZ 0.12094 0.35109 0.28692 -0.04874 0.42833 5 2 C 1S -0.08109 0.07773 0.09660 -0.20408 0.11070 6 1PX 0.37337 0.03494 0.13749 0.22467 -0.28618 7 1PY -0.13932 -0.13658 -0.16810 0.25042 0.09584 8 1PZ 0.29446 0.03997 0.19547 -0.08310 -0.18084 9 3 C 1S -0.05478 0.01033 -0.12613 0.11370 -0.16939 10 1PX -0.00179 0.09956 0.20515 -0.01425 0.10355 11 1PY 0.01026 -0.08124 0.02442 -0.00716 0.08271 12 1PZ 0.17569 -0.06682 0.21499 -0.22503 0.35456 13 4 C 1S -0.10654 -0.04630 -0.12881 0.13913 0.06981 14 1PX 0.03430 -0.06123 -0.00601 -0.10598 0.06160 15 1PY -0.15004 -0.14152 -0.12448 0.19134 0.14545 16 1PZ 0.17865 0.11125 0.22025 -0.14015 -0.08015 17 5 C 1S 0.16050 0.09073 -0.03571 -0.05539 -0.31909 18 1PX 0.37795 -0.07239 0.16542 0.29690 -0.20188 19 1PY -0.01619 -0.19366 0.20833 0.32452 0.18301 20 1PZ 0.12241 -0.00938 0.06565 0.21180 -0.01637 21 6 C 1S 0.12674 -0.01631 -0.11703 0.24457 0.27365 22 1PX 0.27656 0.05008 -0.17181 0.15845 0.25450 23 1PY -0.19704 -0.23007 0.44963 0.27993 0.06474 24 1PZ 0.04348 -0.17322 -0.03828 0.06101 0.00276 25 7 O 1S -0.02680 0.10543 0.03675 0.03172 0.02076 26 1PX 0.02884 -0.33362 -0.03038 -0.12505 -0.10676 27 1PY 0.06511 -0.13317 -0.06997 -0.06102 0.00444 28 1PZ -0.09264 0.28312 0.02667 0.14015 -0.01517 29 8 S 1S -0.01571 0.05574 0.00876 0.01968 0.01803 30 1PX -0.03474 0.00803 -0.03003 -0.03969 0.05823 31 1PY 0.06229 -0.19057 -0.03085 -0.09286 -0.04623 32 1PZ 0.02443 -0.11510 -0.03689 -0.02578 0.00258 33 1D 0 0.00270 0.13340 0.07054 0.03750 0.01617 34 1D+1 0.05743 -0.06627 -0.00810 0.00843 -0.06026 35 1D-1 0.01962 -0.08987 -0.03168 -0.02190 0.01033 36 1D+2 -0.01354 0.12172 0.04756 0.04104 0.02543 37 1D-2 0.04705 -0.05647 -0.04394 -0.04829 -0.01613 38 9 O 1S 0.00866 -0.00648 0.00786 0.00428 -0.01659 39 1PX -0.00956 0.01934 -0.01116 0.00538 0.02545 40 1PY -0.03262 0.07460 0.02329 0.03807 0.01427 41 1PZ -0.03352 0.04829 0.00043 -0.00066 0.03029 42 10 C 1S 0.05640 -0.03056 0.03677 -0.02773 -0.02685 43 1PX 0.11134 -0.05647 0.00752 0.01049 0.00073 44 1PY -0.01040 -0.05792 0.07882 0.03484 0.00588 45 1PZ 0.03259 0.05012 0.04470 0.02314 0.03892 46 11 H 1S -0.04258 -0.07239 0.11290 0.09654 0.05813 47 12 H 1S 0.09486 0.06055 -0.13960 -0.00109 0.03466 48 13 C 1S 0.04422 0.01333 -0.01435 -0.00815 0.04457 49 1PX 0.07973 0.01554 -0.00536 0.05679 0.00766 50 1PY -0.05351 -0.04229 0.05223 0.07833 -0.00576 51 1PZ 0.03621 -0.02310 0.01675 0.00697 -0.01545 52 14 H 1S 0.11021 -0.02110 0.03970 0.12366 -0.05739 53 15 H 1S -0.05065 0.05689 -0.06653 -0.15163 -0.04349 54 16 H 1S 0.02358 -0.12121 0.02375 0.05765 0.05823 55 17 H 1S -0.09498 -0.10685 -0.02411 0.04176 -0.00371 56 18 H 1S -0.08822 0.00533 -0.08889 0.01382 -0.07231 57 19 H 1S -0.02135 0.09658 -0.03423 -0.15776 -0.04941 41 42 43 44 45 V V V V V Eigenvalues -- 0.14637 0.18443 0.18831 0.19450 0.19803 1 1 C 1S 0.19817 -0.31599 -0.03063 -0.09543 0.05826 2 1PX -0.01644 0.02871 -0.01110 0.03189 -0.12312 3 1PY 0.05913 0.32385 0.11592 0.06515 -0.12760 4 1PZ 0.23011 0.06755 0.08769 0.01413 -0.09721 5 2 C 1S -0.26892 0.04614 -0.34603 -0.00716 0.18535 6 1PX 0.18284 -0.02047 -0.08447 0.01170 -0.00889 7 1PY 0.31811 -0.02884 -0.21380 -0.09833 0.17164 8 1PZ -0.14182 0.05648 -0.17425 0.01022 0.06885 9 3 C 1S -0.08948 0.23689 -0.24263 0.00268 0.09874 10 1PX 0.14808 0.06209 -0.02660 -0.00830 0.00502 11 1PY 0.16311 0.33651 -0.12776 -0.03523 0.00814 12 1PZ 0.22109 -0.01406 -0.04336 -0.01622 -0.01862 13 4 C 1S 0.16468 -0.33371 0.15134 -0.03356 -0.03929 14 1PX -0.03115 0.08639 -0.10730 -0.02543 0.02881 15 1PY 0.38388 0.24954 -0.09874 -0.05049 0.01205 16 1PZ -0.14589 0.09398 -0.18915 -0.00592 0.03282 17 5 C 1S 0.33902 -0.07221 -0.11850 0.35980 -0.13416 18 1PX 0.04558 0.02604 0.11373 -0.28334 -0.00977 19 1PY -0.21284 -0.12996 -0.10863 0.36889 -0.13025 20 1PZ 0.07216 -0.01431 0.05077 -0.05971 -0.02609 21 6 C 1S -0.25770 -0.07032 -0.20151 -0.14289 -0.33686 22 1PX -0.09777 0.02445 0.17666 0.22639 0.35765 23 1PY -0.16172 -0.05111 0.09291 -0.02245 0.11497 24 1PZ -0.12574 -0.00726 0.04699 0.06865 0.12930 25 7 O 1S 0.00910 0.00742 0.00578 0.00195 0.00483 26 1PX -0.03168 -0.02620 -0.00735 -0.00018 0.00442 27 1PY -0.03372 -0.01870 -0.02380 0.01256 -0.00232 28 1PZ -0.01347 0.02674 -0.01295 0.00444 0.02893 29 8 S 1S 0.01130 0.00346 0.00126 -0.00771 0.00506 30 1PX -0.02106 0.00109 0.00418 -0.00352 0.00352 31 1PY -0.04725 -0.01694 0.00294 0.00172 -0.00234 32 1PZ 0.02415 -0.00140 0.02669 -0.00431 -0.01625 33 1D 0 0.00039 0.08528 -0.01826 0.07993 -0.05623 34 1D+1 0.02718 -0.05892 -0.01031 -0.01130 -0.04308 35 1D-1 0.03219 -0.08458 -0.11789 -0.05962 0.09579 36 1D+2 -0.00090 0.04839 0.01106 0.00419 0.00977 37 1D-2 -0.04205 -0.10722 0.01646 -0.05351 -0.01947 38 9 O 1S -0.00163 -0.00070 -0.00543 0.00365 0.00039 39 1PX 0.01588 0.00263 0.01475 -0.00743 -0.00721 40 1PY 0.01805 0.03254 0.00056 0.01557 -0.00130 41 1PZ -0.01100 0.00300 -0.00435 -0.00941 0.02111 42 10 C 1S 0.06695 0.01130 0.11845 0.09408 0.18556 43 1PX 0.03967 0.05658 0.24441 0.26248 0.44597 44 1PY -0.03253 -0.00633 0.09813 -0.02349 0.18370 45 1PZ 0.03694 0.01826 0.09273 0.06756 0.15446 46 11 H 1S -0.09192 -0.01915 0.08011 -0.02777 0.17107 47 12 H 1S 0.00654 0.04298 0.02066 0.15606 0.07036 48 13 C 1S -0.08535 0.05913 0.05337 -0.22491 0.07010 49 1PX -0.02886 0.04392 0.13402 -0.32190 -0.03549 50 1PY 0.04966 -0.13340 -0.15322 0.45036 -0.21049 51 1PZ -0.04215 0.00209 0.02542 -0.07015 -0.03940 52 14 H 1S 0.03642 -0.01481 0.09107 -0.14714 -0.12336 53 15 H 1S 0.06425 0.06749 0.02379 -0.10047 0.17125 54 16 H 1S -0.05433 0.55076 0.13273 0.13119 -0.19593 55 17 H 1S 0.11596 0.07839 0.13007 -0.02520 -0.06220 56 18 H 1S -0.12857 0.09774 0.09939 0.05295 -0.00411 57 19 H 1S -0.10772 -0.03029 0.52870 0.08548 -0.29306 46 47 48 49 50 V V V V V Eigenvalues -- 0.20258 0.20493 0.20565 0.20891 0.21121 1 1 C 1S 0.04049 0.09488 0.12407 -0.07056 0.05140 2 1PX -0.08145 -0.02010 -0.06022 -0.00798 0.05470 3 1PY -0.13081 -0.20185 -0.05495 0.17706 -0.04694 4 1PZ -0.02932 -0.03411 -0.04526 0.13383 0.06037 5 2 C 1S -0.09178 -0.00815 0.08078 0.13655 0.00403 6 1PX -0.02949 0.01638 -0.06308 0.07098 0.04319 7 1PY -0.17030 -0.09850 0.00514 0.16474 0.08357 8 1PZ -0.03033 -0.08136 0.00525 0.01644 0.13057 9 3 C 1S 0.16807 0.09634 0.01554 -0.18445 -0.11814 10 1PX 0.06625 0.06539 0.02381 -0.01441 0.02582 11 1PY 0.25824 0.23635 0.08138 -0.15244 0.02057 12 1PZ 0.03012 0.05531 0.01947 -0.00769 0.06995 13 4 C 1S -0.21208 -0.27345 -0.11072 0.01950 -0.27208 14 1PX 0.05949 -0.03206 -0.00558 -0.13352 -0.18739 15 1PY 0.21509 0.14008 0.01252 -0.21373 -0.15393 16 1PZ 0.05024 -0.08155 -0.03407 -0.18873 -0.38208 17 5 C 1S 0.02366 -0.00232 -0.10495 -0.02938 0.06122 18 1PX -0.02212 0.00650 -0.06848 0.00796 0.00839 19 1PY 0.05887 0.03317 -0.06132 -0.01844 -0.03334 20 1PZ 0.00478 0.00947 -0.04468 0.00091 -0.01718 21 6 C 1S -0.00289 0.02864 -0.07056 -0.02098 0.00259 22 1PX 0.02394 0.03749 -0.01898 -0.02681 0.00197 23 1PY 0.03175 -0.00927 0.13288 0.04703 -0.07735 24 1PZ 0.00552 0.00497 0.02134 -0.01501 -0.01968 25 7 O 1S -0.00439 0.00009 0.00439 -0.00768 0.00718 26 1PX -0.01790 -0.01067 0.02153 -0.04255 0.00658 27 1PY -0.10531 0.00533 0.04166 -0.13072 0.04518 28 1PZ 0.02148 -0.01670 -0.01066 0.01507 -0.00611 29 8 S 1S 0.03890 -0.02488 -0.01601 0.02868 0.00315 30 1PX 0.00550 -0.00567 0.00133 -0.00344 -0.00627 31 1PY 0.01810 -0.01709 0.00431 -0.02846 0.02234 32 1PZ -0.04706 0.04242 0.01199 -0.01480 -0.00836 33 1D 0 -0.31688 0.25562 0.06529 0.05037 -0.08921 34 1D+1 -0.16479 0.48019 0.02606 0.30720 -0.26696 35 1D-1 0.30081 -0.37560 -0.10391 0.07812 0.16300 36 1D+2 0.26042 -0.27458 -0.09731 0.05789 0.09322 37 1D-2 0.53698 0.15556 -0.17243 0.57246 -0.25123 38 9 O 1S -0.01331 0.00427 0.00543 -0.01015 0.00274 39 1PX 0.01056 0.02601 -0.01082 0.04351 -0.02268 40 1PY -0.13704 0.00094 0.04270 -0.11233 0.03351 41 1PZ 0.09487 -0.13925 -0.02425 -0.03539 0.05664 42 10 C 1S -0.00801 0.01148 -0.03708 0.02445 0.06178 43 1PX 0.03493 -0.04472 0.22235 0.03873 -0.10694 44 1PY 0.00042 0.14548 -0.39759 -0.19177 0.13834 45 1PZ 0.01277 0.01304 -0.00456 -0.01630 -0.00547 46 11 H 1S 0.02127 0.12279 -0.27667 -0.18647 0.05410 47 12 H 1S 0.02729 -0.12888 0.41648 0.13139 -0.20037 48 13 C 1S -0.02025 0.02450 -0.01385 0.00796 0.03852 49 1PX 0.05366 -0.05872 0.34141 -0.03980 0.03262 50 1PY 0.11000 0.00018 0.12783 -0.07235 0.08522 51 1PZ 0.03178 -0.02215 0.15349 -0.02391 0.02959 52 14 H 1S 0.07946 -0.07195 0.35189 -0.05829 0.02633 53 15 H 1S -0.11463 0.00449 -0.25135 0.08239 -0.11262 54 16 H 1S -0.15868 -0.23111 -0.14261 0.20142 -0.04102 55 17 H 1S 0.04963 0.07389 0.04095 0.02673 0.06428 56 18 H 1S 0.04527 0.24853 0.10983 0.23155 0.58923 57 19 H 1S 0.21070 0.09242 -0.04608 -0.24084 -0.11151 51 52 53 54 55 V V V V V Eigenvalues -- 0.21373 0.21573 0.21763 0.22618 0.22677 1 1 C 1S -0.07931 -0.04299 -0.03097 0.02807 -0.02113 2 1PX 0.02421 -0.02630 0.02271 -0.01756 -0.03161 3 1PY 0.11259 0.00549 -0.06206 0.04267 -0.01633 4 1PZ 0.02573 -0.01646 0.02642 0.02217 -0.00040 5 2 C 1S 0.09637 0.03111 0.11828 -0.06251 -0.07511 6 1PX -0.02997 -0.02558 0.00410 0.03729 -0.08329 7 1PY 0.07825 0.03093 0.02732 -0.00218 -0.08557 8 1PZ -0.02992 -0.02425 0.07775 -0.00787 -0.00319 9 3 C 1S 0.07700 0.02204 -0.38101 0.01147 0.03227 10 1PX -0.00377 -0.01302 -0.08517 0.01482 0.00454 11 1PY -0.17423 -0.01955 0.32135 -0.03452 0.02089 12 1PZ 0.05860 -0.03187 -0.30781 0.04091 -0.00068 13 4 C 1S 0.07972 0.06735 0.05933 -0.00045 -0.01673 14 1PX 0.00506 0.03800 0.04726 -0.01845 0.02048 15 1PY -0.01702 0.01888 -0.15225 0.01292 0.03322 16 1PZ 0.01342 0.07132 0.15241 -0.04200 0.00356 17 5 C 1S 0.06324 -0.06211 0.02461 -0.01716 -0.02452 18 1PX -0.16354 -0.00403 -0.05471 0.13694 0.00250 19 1PY -0.14314 -0.13580 -0.03221 -0.14190 0.01268 20 1PZ -0.07843 -0.01465 -0.03528 0.03606 -0.00825 21 6 C 1S -0.10550 -0.11176 -0.00218 0.01662 -0.00228 22 1PX -0.00714 0.15309 0.01149 -0.16262 0.02270 23 1PY -0.17817 0.01654 -0.07729 -0.01573 0.01969 24 1PZ -0.02905 0.04668 -0.01799 -0.05520 0.00794 25 7 O 1S -0.00614 0.00075 0.00538 -0.00252 0.01522 26 1PX -0.00864 -0.00705 -0.00625 -0.01418 -0.00159 27 1PY -0.03516 -0.01351 0.01175 -0.01816 0.02959 28 1PZ 0.00641 0.00879 0.00630 0.00168 0.08476 29 8 S 1S 0.00492 0.00179 0.00037 0.00501 0.00466 30 1PX 0.00347 0.00456 0.00239 0.00000 0.01038 31 1PY -0.01468 -0.00764 0.00914 -0.01266 0.04199 32 1PZ -0.00169 0.00019 -0.00558 -0.00192 0.02592 33 1D 0 0.06501 0.00512 0.09569 -0.10881 0.41699 34 1D+1 0.13860 0.04041 -0.00993 0.05651 0.34835 35 1D-1 -0.00026 -0.04353 0.02700 0.07877 0.77557 36 1D+2 -0.01425 -0.01219 0.05333 -0.07690 -0.02136 37 1D-2 0.15091 0.04735 0.02876 -0.06580 -0.20004 38 9 O 1S -0.00257 -0.00169 0.00069 -0.00225 -0.00491 39 1PX 0.01412 0.00585 -0.00172 0.00803 0.03463 40 1PY -0.02558 -0.00504 -0.00835 0.00951 -0.02207 41 1PZ -0.02371 -0.00609 -0.00184 0.00105 -0.07220 42 10 C 1S -0.14742 0.45693 -0.08236 -0.35085 0.03837 43 1PX 0.03781 -0.11009 0.01920 0.12339 -0.00274 44 1PY 0.33824 -0.01450 0.10224 -0.02655 -0.00728 45 1PZ 0.06732 -0.03481 0.02541 0.03217 -0.00162 46 11 H 1S 0.40608 -0.35661 0.14948 0.23601 -0.03144 47 12 H 1S -0.09204 -0.36137 0.01046 0.35161 -0.02390 48 13 C 1S -0.04341 0.37699 0.03318 0.45832 -0.01152 49 1PX 0.30678 0.04650 0.03460 -0.14777 0.00928 50 1PY 0.22745 0.19993 0.08479 0.10380 -0.01537 51 1PZ 0.14894 0.04668 0.02789 -0.04165 0.00544 52 14 H 1S 0.34748 -0.17493 0.01411 -0.45342 0.01820 53 15 H 1S -0.28378 -0.44801 -0.10298 -0.32789 0.01162 54 16 H 1S 0.13211 0.03494 -0.02744 0.00245 0.00100 55 17 H 1S -0.21800 -0.01395 0.67098 -0.05122 -0.00795 56 18 H 1S -0.06123 -0.11715 -0.14033 0.03204 -0.00555 57 19 H 1S -0.09991 -0.01387 -0.10831 0.04798 0.11882 56 57 V V Eigenvalues -- 0.23120 0.26578 1 1 C 1S 0.09102 0.02852 2 1PX 0.04136 0.02314 3 1PY -0.02335 -0.00670 4 1PZ -0.09652 -0.03724 5 2 C 1S -0.08650 0.03906 6 1PX -0.04930 0.02995 7 1PY 0.07835 -0.01723 8 1PZ 0.03623 -0.03092 9 3 C 1S 0.04492 0.00336 10 1PX -0.00404 -0.00341 11 1PY -0.03927 0.00244 12 1PZ 0.03681 -0.00118 13 4 C 1S 0.02562 -0.00610 14 1PX -0.00307 -0.00271 15 1PY 0.03835 -0.00449 16 1PZ -0.03936 0.00704 17 5 C 1S -0.01614 0.00280 18 1PX 0.04860 -0.01090 19 1PY -0.03892 0.00559 20 1PZ 0.00425 0.00222 21 6 C 1S 0.00317 0.00346 22 1PX -0.03544 0.00150 23 1PY 0.00829 -0.00025 24 1PZ 0.00459 0.00218 25 7 O 1S 0.01356 0.01768 26 1PX 0.13911 0.06681 27 1PY 0.12203 0.08095 28 1PZ -0.02879 0.00408 29 8 S 1S -0.01992 0.06847 30 1PX -0.01088 0.24337 31 1PY 0.10786 0.02383 32 1PZ 0.06247 0.04980 33 1D 0 0.67818 -0.24275 34 1D+1 -0.30783 0.46669 35 1D-1 -0.17173 -0.13741 36 1D+2 0.49680 0.64372 37 1D-2 0.17949 -0.26244 38 9 O 1S 0.00594 -0.13298 39 1PX -0.01888 0.32477 40 1PY -0.04887 -0.01689 41 1PZ -0.01386 0.11068 42 10 C 1S -0.04890 0.00016 43 1PX 0.01783 -0.00064 44 1PY -0.01105 -0.00035 45 1PZ -0.00045 -0.00058 46 11 H 1S 0.02827 -0.00003 47 12 H 1S 0.05204 -0.00048 48 13 C 1S 0.08283 -0.00613 49 1PX -0.02006 0.00087 50 1PY -0.00776 0.00417 51 1PZ -0.00548 -0.00045 52 14 H 1S -0.07384 0.00366 53 15 H 1S -0.04186 0.00134 54 16 H 1S -0.07234 -0.01473 55 17 H 1S -0.07082 0.00058 56 18 H 1S 0.00237 0.00072 57 19 H 1S 0.00381 -0.00787 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09976 2 1PX -0.07321 0.84701 3 1PY -0.08061 -0.00364 1.02013 4 1PZ 0.02977 0.08969 0.06261 0.87118 5 2 C 1S -0.03833 -0.02295 -0.01795 0.00241 1.13462 6 1PX -0.01110 -0.06303 -0.00084 0.02667 0.05400 7 1PY 0.02415 0.01889 -0.00493 0.01400 0.03754 8 1PZ 0.01591 0.03347 0.01739 -0.07097 -0.03892 9 3 C 1S 0.23707 0.18518 0.03954 0.42242 -0.00158 10 1PX -0.16061 0.05268 -0.02065 -0.32571 -0.01354 11 1PY -0.03319 -0.04291 0.07498 -0.07229 -0.01235 12 1PZ -0.42214 -0.31810 -0.05231 -0.54805 0.00532 13 4 C 1S 0.00281 0.00708 -0.00216 -0.00751 0.23481 14 1PX 0.01991 0.01755 0.01277 -0.00576 -0.04957 15 1PY 0.00078 0.00719 0.00497 0.02761 0.31472 16 1PZ -0.00162 -0.01554 -0.02446 0.02531 -0.31351 17 5 C 1S -0.01080 0.02079 -0.01989 -0.00398 0.24087 18 1PX 0.00724 -0.00199 0.02429 0.00094 0.40871 19 1PY 0.01295 -0.03380 0.02176 0.00217 0.01430 20 1PZ 0.00167 -0.00859 0.00897 0.00065 0.14702 21 6 C 1S 0.23902 -0.33628 0.32390 -0.05640 -0.01553 22 1PX 0.31576 -0.31263 0.37744 -0.08441 -0.00617 23 1PY -0.29452 0.39222 -0.27490 0.05314 -0.01784 24 1PZ 0.03853 -0.07541 0.04065 0.12367 -0.00282 25 7 O 1S 0.07324 0.20536 0.08522 -0.18140 0.01394 26 1PX -0.25833 -0.29638 -0.19340 0.40661 -0.00123 27 1PY -0.06957 -0.14168 0.07600 0.10590 -0.01916 28 1PZ 0.26859 0.47986 0.18505 -0.26753 -0.02882 29 8 S 1S 0.04157 0.06773 0.01379 -0.06390 0.06582 30 1PX -0.02371 -0.01584 -0.00230 0.01262 -0.17046 31 1PY -0.02587 0.05581 0.04961 -0.01888 0.08329 32 1PZ -0.01986 -0.03472 -0.00959 0.02644 0.32048 33 1D 0 -0.00085 0.00673 0.00443 -0.00876 0.00380 34 1D+1 0.00141 -0.00310 -0.00285 0.00198 -0.08642 35 1D-1 -0.01515 -0.04387 -0.02261 0.03071 0.04127 36 1D+2 0.00085 0.00542 0.00488 -0.00713 0.03326 37 1D-2 0.00451 -0.01377 -0.00838 0.00591 -0.03467 38 9 O 1S 0.00108 -0.00123 0.00129 0.00249 0.00743 39 1PX 0.00577 0.00589 -0.00811 -0.00513 0.05621 40 1PY -0.01005 -0.05388 -0.03391 0.04226 -0.02982 41 1PZ -0.00187 0.00393 -0.00243 -0.00220 -0.11895 42 10 C 1S -0.01891 0.01104 0.00071 0.00838 0.01772 43 1PX -0.02282 0.02373 -0.02621 0.00462 0.02393 44 1PY 0.02534 -0.00238 0.00720 -0.00311 0.01100 45 1PZ -0.01580 -0.02050 -0.01951 0.00797 0.00161 46 11 H 1S -0.02043 0.01916 -0.01924 0.00392 -0.00784 47 12 H 1S 0.05509 -0.06080 0.05134 -0.01376 0.00420 48 13 C 1S 0.01739 -0.02677 0.02401 -0.00197 -0.01654 49 1PX 0.01033 -0.01461 0.01401 -0.00216 -0.03466 50 1PY -0.02260 0.03544 -0.02716 0.00239 -0.00293 51 1PZ 0.00342 -0.01396 0.00658 0.00144 -0.00123 52 14 H 1S 0.00443 -0.00350 0.00586 -0.00071 0.05289 53 15 H 1S -0.00709 0.01058 -0.01050 0.00010 -0.01897 54 16 H 1S 0.55325 -0.20315 -0.74566 -0.22109 0.01293 55 17 H 1S -0.02258 -0.01330 -0.00804 -0.01397 0.04309 56 18 H 1S 0.04401 0.02553 0.00539 0.07639 -0.01817 57 19 H 1S 0.01366 0.00262 0.00375 0.00191 0.53727 6 7 8 9 10 6 1PX 1.06510 7 1PY 0.01222 1.11796 8 1PZ -0.04246 0.04845 1.10518 9 3 C 1S 0.00349 0.01241 -0.00176 1.12563 10 1PX -0.04512 0.02882 0.03612 -0.00513 1.05471 11 1PY 0.00039 0.02715 -0.03017 -0.06720 -0.00984 12 1PZ 0.01628 0.00822 0.00263 0.02367 -0.01528 13 4 C 1S 0.05498 -0.33354 0.32472 0.31985 0.13823 14 1PX 0.16596 0.05031 -0.14768 -0.14581 0.75306 15 1PY 0.05292 -0.31890 0.41597 -0.46699 -0.32033 16 1PZ -0.11181 0.37600 -0.25325 -0.13273 -0.34583 17 5 C 1S -0.44796 -0.01050 -0.16231 -0.01433 0.04693 18 1PX -0.57982 -0.00613 -0.27812 -0.00681 0.06707 19 1PY -0.02487 0.08363 -0.01621 0.00745 -0.00098 20 1PZ -0.30095 -0.00051 0.06390 -0.00652 0.03488 21 6 C 1S 0.02546 0.01086 0.01693 -0.01033 0.00838 22 1PX 0.00887 -0.00839 0.00870 -0.01064 0.00973 23 1PY 0.04319 0.01590 0.01843 0.01089 -0.00475 24 1PZ 0.01023 -0.00328 -0.00172 0.00331 -0.03730 25 7 O 1S 0.02759 0.00568 -0.02849 0.01255 -0.04676 26 1PX -0.01091 0.01700 0.01497 -0.02740 0.02982 27 1PY -0.02165 0.03562 0.04022 0.00513 -0.01406 28 1PZ -0.03427 0.01970 0.04709 -0.05771 0.04418 29 8 S 1S 0.10396 -0.05820 -0.13566 -0.00641 0.01105 30 1PX -0.11965 0.10004 0.28988 0.00064 0.04697 31 1PY 0.10064 0.04074 -0.14318 0.01558 -0.06184 32 1PZ 0.40286 -0.19441 -0.47584 -0.01696 -0.11611 33 1D 0 0.02653 -0.02064 0.02247 0.00370 0.01283 34 1D+1 -0.10030 0.06366 0.14058 0.00835 0.02056 35 1D-1 0.05535 0.00529 -0.06570 0.00133 -0.01751 36 1D+2 0.00480 -0.03783 -0.07031 0.00560 -0.02270 37 1D-2 -0.03183 0.00231 0.06863 -0.00447 0.01804 38 9 O 1S -0.00923 -0.00133 -0.01837 0.00256 -0.00648 39 1PX 0.09201 -0.04481 -0.08294 -0.01214 0.00797 40 1PY -0.03106 -0.01515 0.03939 -0.00654 0.03058 41 1PZ -0.12096 0.06046 0.18031 0.00310 0.04701 42 10 C 1S -0.03331 -0.00229 -0.01192 0.01468 -0.00219 43 1PX -0.04345 -0.00079 -0.01462 0.02854 -0.01178 44 1PY -0.01590 0.00010 -0.00644 0.00776 -0.01024 45 1PZ -0.00810 0.00087 -0.00334 -0.03410 0.04708 46 11 H 1S 0.01427 0.00268 0.00619 0.00350 -0.00290 47 12 H 1S -0.00589 -0.00172 -0.00241 -0.00635 0.00222 48 13 C 1S 0.01398 -0.01661 0.00108 0.00215 -0.00942 49 1PX 0.02762 0.00230 0.03234 0.00358 -0.01782 50 1PY -0.02210 -0.00147 -0.00117 -0.00389 0.00820 51 1PZ 0.02504 -0.00405 -0.04597 -0.00259 0.00923 52 14 H 1S -0.07705 0.00688 -0.02686 -0.00136 0.01439 53 15 H 1S 0.02586 -0.00057 0.00791 -0.00070 -0.00494 54 16 H 1S -0.00073 -0.00328 0.00075 -0.01747 0.01016 55 17 H 1S 0.00622 -0.05698 0.05850 0.58223 0.07536 56 18 H 1S -0.00116 0.01814 -0.02780 -0.01673 -0.00339 57 19 H 1S 0.23625 0.73768 0.25064 0.03711 0.01999 11 12 13 14 15 11 1PY 1.05588 12 1PZ -0.03847 1.03295 13 4 C 1S 0.46793 0.14078 1.11020 14 1PX -0.30428 -0.34253 0.02814 0.97543 15 1PY -0.47674 -0.15512 0.01792 0.01624 0.95553 16 1PZ -0.11449 0.19711 0.07413 0.03614 0.03685 17 5 C 1S -0.01530 -0.01121 -0.00162 -0.00542 0.00135 18 1PX -0.02055 -0.03068 0.00043 -0.00679 -0.00173 19 1PY -0.00036 -0.00765 -0.00072 0.01903 -0.00164 20 1PZ -0.00594 -0.00349 0.00615 -0.03116 0.01204 21 6 C 1S -0.00079 0.02260 -0.01596 0.04305 -0.00910 22 1PX 0.00150 0.03107 -0.00994 0.04986 -0.00519 23 1PY 0.00448 -0.02863 -0.00143 -0.04684 -0.00106 24 1PZ 0.01683 0.00064 -0.00841 0.00694 -0.01109 25 7 O 1S -0.00322 -0.00361 -0.00800 -0.01779 0.00274 26 1PX 0.01272 0.01859 -0.00133 0.04379 -0.02108 27 1PY -0.00149 -0.00598 -0.01599 0.01944 -0.01070 28 1PZ 0.00434 0.07231 -0.02595 -0.10133 0.01119 29 8 S 1S -0.00013 0.00802 0.01211 -0.03724 0.02123 30 1PX -0.00443 -0.00980 0.00140 0.00260 0.00721 31 1PY -0.00129 -0.00149 -0.01689 -0.03164 0.00437 32 1PZ 0.01767 0.07282 0.00514 0.04698 -0.01761 33 1D 0 -0.00349 -0.00956 0.01419 0.00375 0.01837 34 1D+1 -0.00179 -0.01934 -0.00282 -0.00751 -0.00115 35 1D-1 0.00111 0.00130 -0.00795 0.01701 -0.01200 36 1D+2 -0.00301 -0.00660 -0.00209 0.00773 -0.00252 37 1D-2 -0.00133 0.00107 0.00738 -0.00018 0.00700 38 9 O 1S 0.00035 -0.00407 -0.00347 0.00070 -0.00297 39 1PX 0.00122 0.02309 0.01836 -0.00679 0.01570 40 1PY -0.00027 0.00043 0.01275 0.01369 0.00210 41 1PZ -0.00431 -0.02119 -0.00546 -0.01584 0.00423 42 10 C 1S -0.00175 -0.02566 0.00387 -0.00556 0.00256 43 1PX -0.00453 -0.04584 0.00736 -0.02232 0.00535 44 1PY 0.00030 -0.01059 0.00285 -0.00602 0.00152 45 1PZ 0.00065 0.04148 -0.00187 0.03551 -0.00856 46 11 H 1S 0.00102 -0.00537 -0.00125 -0.00393 -0.00075 47 12 H 1S 0.00011 0.01286 -0.00132 0.01151 -0.00149 48 13 C 1S 0.00146 0.00259 0.01532 0.00384 0.01520 49 1PX 0.00384 0.00725 0.02750 -0.00400 0.03102 50 1PY -0.00298 -0.00208 -0.00827 -0.01009 -0.00684 51 1PZ -0.00260 -0.00677 -0.03758 0.03845 -0.05080 52 14 H 1S -0.00315 -0.00458 -0.00382 -0.00308 -0.00343 53 15 H 1S 0.00078 0.00242 0.00196 -0.00106 0.00161 54 16 H 1S 0.00179 0.02434 0.03434 -0.01735 -0.04386 55 17 H 1S -0.64759 0.43825 -0.01570 0.01231 0.00427 56 18 H 1S -0.02122 -0.00570 0.58248 0.33629 0.19482 57 19 H 1S 0.04231 0.00921 -0.00081 -0.00295 0.00800 16 17 18 19 20 16 1PZ 1.02089 17 5 C 1S 0.00980 1.08865 18 1PX 0.01953 -0.00428 0.92476 19 1PY 0.00282 -0.01120 -0.00422 0.94847 20 1PZ -0.00740 -0.00733 -0.01581 -0.00056 0.94807 21 6 C 1S -0.00756 0.27781 -0.14699 -0.43230 -0.11125 22 1PX -0.01692 0.13437 0.04523 -0.18153 -0.08622 23 1PY 0.02284 0.43825 -0.22837 -0.54734 -0.19186 24 1PZ 0.00555 0.11153 -0.10076 -0.17479 0.17858 25 7 O 1S 0.01874 -0.00688 -0.00452 0.00549 0.00148 26 1PX -0.01614 0.01544 0.02239 -0.00076 -0.00504 27 1PY 0.00829 -0.01064 -0.00793 0.00121 -0.00973 28 1PZ 0.06708 -0.01643 -0.01019 0.01168 0.01069 29 8 S 1S 0.00176 -0.01141 -0.01558 0.00017 0.00667 30 1PX -0.01036 -0.02921 -0.04930 0.00963 0.03271 31 1PY 0.04693 -0.00557 0.00139 0.01099 -0.00737 32 1PZ -0.01917 -0.00728 -0.01641 -0.00052 -0.01069 33 1D 0 -0.02750 -0.01356 -0.02220 0.00072 0.00076 34 1D+1 0.00951 0.00619 0.00127 -0.00090 0.00585 35 1D-1 0.00522 -0.00208 -0.00232 -0.00135 -0.00727 36 1D+2 0.00118 0.01830 0.03287 -0.00439 -0.00771 37 1D-2 -0.01247 -0.00245 -0.01100 -0.00350 0.00501 38 9 O 1S 0.00322 0.01133 0.01786 -0.00172 -0.00546 39 1PX -0.01498 -0.03162 -0.04357 0.00164 -0.00929 40 1PY -0.02235 0.01172 0.01059 -0.00593 0.00590 41 1PZ 0.00598 -0.00102 -0.00523 0.00185 0.02070 42 10 C 1S -0.00057 -0.01087 0.00607 0.01077 0.00268 43 1PX 0.00471 -0.01300 0.00099 0.02146 0.00128 44 1PY 0.00081 -0.02703 -0.00015 0.02826 0.00253 45 1PZ -0.01495 -0.00149 -0.00184 0.00339 0.01329 46 11 H 1S 0.00283 0.05452 -0.02765 -0.07038 -0.01942 47 12 H 1S -0.00393 -0.01697 0.01026 0.02266 0.00676 48 13 C 1S -0.02157 0.33575 -0.27433 0.40932 -0.05576 49 1PX -0.03273 0.29255 0.02315 0.36799 -0.31435 50 1PY 0.01500 -0.43753 0.36921 -0.35101 -0.02633 51 1PZ 0.03387 0.05703 -0.31184 -0.02381 0.82683 52 14 H 1S 0.00765 -0.00914 -0.01475 -0.01737 -0.00663 53 15 H 1S -0.00292 -0.00728 0.02050 0.00273 0.01034 54 16 H 1S -0.00993 0.03839 -0.01601 -0.04906 -0.01228 55 17 H 1S 0.00814 0.00622 0.00455 -0.00400 0.00574 56 18 H 1S 0.68552 0.02673 0.04005 0.00070 0.00341 57 19 H 1S -0.00032 -0.00098 -0.00387 0.00963 0.00751 21 22 23 24 25 21 6 C 1S 1.11203 22 1PX 0.03086 0.97907 23 1PY -0.00968 -0.00662 0.97447 24 1PZ 0.00591 -0.00482 -0.00754 0.98292 25 7 O 1S 0.00539 -0.00006 -0.01553 0.01953 1.87986 26 1PX 0.06077 0.04721 -0.05970 0.03067 0.07735 27 1PY -0.04774 -0.03715 0.04665 -0.02226 -0.10288 28 1PZ 0.00622 -0.00004 -0.01134 0.01083 -0.18462 29 8 S 1S 0.00175 0.00620 -0.00439 -0.00180 0.00565 30 1PX 0.01688 0.01462 -0.02415 0.01239 -0.08235 31 1PY 0.00131 -0.01163 -0.00338 0.02096 -0.23737 32 1PZ -0.01350 -0.02096 -0.00143 0.01778 -0.00934 33 1D 0 0.00584 0.00619 -0.00642 0.00372 -0.02624 34 1D+1 -0.00129 -0.00135 0.00993 -0.00599 0.01051 35 1D-1 -0.00320 -0.00284 0.00416 -0.00105 0.04008 36 1D+2 -0.01320 -0.01376 0.01381 -0.00426 -0.01217 37 1D-2 -0.00621 -0.00440 0.00851 -0.00448 0.04561 38 9 O 1S -0.00317 -0.00304 0.00623 -0.00369 0.01476 39 1PX 0.00490 0.00599 -0.01249 0.00611 -0.00202 40 1PY 0.00191 0.00621 -0.00252 -0.00514 0.11253 41 1PZ 0.00775 0.01151 -0.00791 -0.00355 -0.00675 42 10 C 1S 0.33615 -0.45706 -0.11950 -0.15110 0.00597 43 1PX 0.48549 -0.41964 -0.13174 -0.41588 0.00135 44 1PY 0.13448 -0.13654 0.11291 -0.17929 -0.00337 45 1PZ 0.15878 -0.41823 -0.17215 0.81036 0.02319 46 11 H 1S -0.00947 0.01557 -0.01356 0.00094 0.00033 47 12 H 1S -0.00492 0.00609 0.01758 0.00502 -0.00043 48 13 C 1S -0.01138 -0.00095 -0.01760 -0.00208 0.00268 49 1PX 0.00550 0.00207 -0.00516 -0.00221 0.00050 50 1PY 0.02816 0.01838 0.03337 0.01167 -0.00453 51 1PZ 0.00606 0.00350 0.00537 0.00504 0.00528 52 14 H 1S -0.01596 -0.00488 -0.02444 -0.00506 -0.00067 53 15 H 1S 0.05341 0.01847 0.07411 0.01676 -0.00091 54 16 H 1S -0.01914 -0.02804 0.01800 -0.00950 -0.01115 55 17 H 1S 0.02812 0.03350 -0.02795 -0.00264 0.00885 56 18 H 1S 0.00316 0.00158 0.00041 0.00531 0.00783 57 19 H 1S 0.03918 0.01745 0.05006 0.00918 0.01094 26 27 28 29 30 26 1PX 1.57592 27 1PY -0.21763 1.54748 28 1PZ 0.22207 -0.03534 1.56966 29 8 S 1S 0.12672 0.11396 0.03376 1.85332 30 1PX 0.08982 -0.32747 -0.01490 -0.08951 0.74005 31 1PY -0.31271 -0.56774 -0.21072 0.17676 -0.03338 32 1PZ 0.01493 -0.00102 0.22512 -0.26409 -0.00724 33 1D 0 -0.01612 -0.13991 -0.05797 0.06220 -0.06802 34 1D+1 -0.04884 0.06846 -0.06673 0.00666 0.09213 35 1D-1 0.01078 0.07890 -0.06306 -0.04240 -0.02097 36 1D+2 -0.16564 0.02578 -0.07348 -0.07108 0.13207 37 1D-2 0.02627 0.25244 0.07539 -0.04249 -0.01959 38 9 O 1S -0.04321 0.04865 -0.02249 0.07828 0.33574 39 1PX 0.12792 0.00033 0.10747 -0.24603 -0.59937 40 1PY 0.09539 0.20735 0.10840 -0.04086 0.12565 41 1PZ 0.03459 -0.04932 -0.04359 0.00581 -0.36392 42 10 C 1S -0.01717 0.00404 0.01624 0.00238 -0.00540 43 1PX 0.00279 0.00034 0.00332 -0.00072 -0.00729 44 1PY 0.01040 -0.00243 -0.00852 -0.00118 -0.00025 45 1PZ -0.09211 0.02257 0.05801 0.01442 -0.00882 46 11 H 1S -0.00685 0.00421 0.00181 -0.00040 -0.00146 47 12 H 1S 0.01554 -0.00934 -0.00417 0.00050 0.00482 48 13 C 1S -0.00015 -0.00222 0.00289 0.00618 -0.00494 49 1PX 0.00604 -0.00356 0.01001 -0.00353 0.01031 50 1PY 0.00287 -0.00004 -0.00230 -0.01053 0.00604 51 1PZ -0.01941 0.00615 -0.01941 0.02718 -0.02622 52 14 H 1S 0.00421 -0.00176 -0.00083 -0.00292 -0.00292 53 15 H 1S -0.00173 0.00081 -0.00240 0.00128 -0.00216 54 16 H 1S 0.00132 0.00384 -0.01661 0.01479 -0.03130 55 17 H 1S -0.02125 -0.00318 0.03401 0.01048 -0.00026 56 18 H 1S -0.00554 0.00480 -0.00220 0.00526 -0.01999 57 19 H 1S 0.00939 0.04236 0.01751 0.00068 0.01915 31 32 33 34 35 31 1PY 0.81349 32 1PZ -0.09416 1.04197 33 1D 0 0.08952 -0.02549 0.04941 34 1D+1 -0.03718 -0.00665 0.00707 0.09376 35 1D-1 0.00416 0.06066 -0.01779 -0.01245 0.02414 36 1D+2 0.00173 0.10462 -0.03669 -0.00024 0.01707 37 1D-2 -0.01596 -0.00888 -0.03672 0.02868 0.02453 38 9 O 1S -0.04053 0.11757 -0.03058 0.03723 0.00140 39 1PX 0.21077 -0.45232 0.05228 -0.21349 0.01249 40 1PY 0.52338 0.05962 -0.08560 0.06372 0.09790 41 1PZ 0.08857 0.24884 0.19182 0.24714 -0.06453 42 10 C 1S 0.00446 0.00016 -0.00127 0.00001 -0.00179 43 1PX -0.00030 0.00505 -0.00305 0.00025 0.00042 44 1PY -0.00609 0.00213 -0.00065 -0.00062 0.00152 45 1PZ 0.01937 -0.00973 0.00108 0.00048 -0.00781 46 11 H 1S 0.00154 -0.00050 -0.00029 0.00114 0.00001 47 12 H 1S -0.00315 -0.00232 0.00140 -0.00121 -0.00002 48 13 C 1S 0.00231 0.01699 0.00254 -0.00472 0.00026 49 1PX -0.00272 -0.02432 0.00225 0.00884 -0.00513 50 1PY -0.00644 -0.02933 -0.00292 0.00854 -0.00271 51 1PZ 0.01313 0.10491 0.00402 -0.03141 0.01382 52 14 H 1S -0.00021 -0.00806 -0.00306 0.00156 -0.00061 53 15 H 1S -0.00070 0.00397 0.00088 -0.00051 0.00050 54 16 H 1S -0.09525 0.01273 -0.01273 0.00367 0.01572 55 17 H 1S -0.00276 0.00628 0.00328 -0.00344 -0.00440 56 18 H 1S 0.01556 0.02849 -0.00726 -0.00349 0.00540 57 19 H 1S 0.03765 -0.00567 -0.00267 0.01374 0.01807 36 37 38 39 40 36 1D+2 0.08251 37 1D-2 -0.00258 0.11415 38 9 O 1S 0.05898 -0.00297 1.88294 39 1PX -0.17363 0.01831 0.25857 1.34708 40 1PY 0.03923 0.35748 -0.02055 -0.01220 1.68039 41 1PZ -0.20773 0.02666 0.08269 -0.09075 -0.00800 42 10 C 1S 0.00305 -0.00071 0.00114 -0.00243 -0.00286 43 1PX 0.00347 -0.00006 0.00165 -0.00409 0.00226 44 1PY -0.00022 0.00021 0.00003 -0.00037 0.00430 45 1PZ 0.00481 -0.00067 0.00109 0.00214 -0.01942 46 11 H 1S 0.00084 0.00073 0.00044 -0.00103 -0.00132 47 12 H 1S -0.00307 -0.00100 -0.00107 0.00208 0.00250 48 13 C 1S -0.00164 -0.00079 -0.00105 0.00718 -0.00172 49 1PX -0.00279 0.00195 0.00000 -0.00965 0.00188 50 1PY 0.00427 0.00176 0.00235 -0.01459 0.00430 51 1PZ -0.00513 -0.00365 -0.00626 0.04961 -0.01045 52 14 H 1S 0.00373 -0.00131 0.00215 -0.00783 0.00197 53 15 H 1S -0.00014 0.00092 -0.00019 0.00252 0.00004 54 16 H 1S -0.00291 0.02639 0.00244 0.01156 0.04103 55 17 H 1S -0.00118 0.00142 -0.00156 0.00652 -0.00248 56 18 H 1S 0.00732 -0.00702 0.00320 -0.00262 -0.00951 57 19 H 1S -0.02510 -0.00202 -0.00098 -0.00410 -0.02354 41 42 43 44 45 41 1PZ 1.74871 42 10 C 1S -0.00097 1.12109 43 1PX -0.00218 -0.06237 1.04333 44 1PY 0.00006 -0.01790 -0.03475 1.14201 45 1PZ -0.00085 -0.02177 0.00089 0.01052 1.01357 46 11 H 1S -0.00085 0.55635 -0.18621 -0.76576 -0.17983 47 12 H 1S 0.00245 0.55445 -0.58594 0.55240 -0.07573 48 13 C 1S -0.00596 -0.01580 0.00628 -0.01388 0.00364 49 1PX 0.01023 0.01509 -0.03504 -0.00098 0.08210 50 1PY 0.01043 0.00610 -0.00576 -0.00324 0.02493 51 1PZ -0.03836 0.00163 0.04999 0.03717 -0.21218 52 14 H 1S 0.00234 0.00050 0.00140 0.01049 0.00134 53 15 H 1S -0.00202 0.00615 -0.00313 0.00350 -0.00190 54 16 H 1S -0.00424 -0.00802 -0.00635 -0.00841 0.00608 55 17 H 1S -0.00061 -0.00286 -0.00754 -0.00107 0.00834 56 18 H 1S -0.00928 0.00373 0.00594 0.00176 -0.00493 57 19 H 1S 0.00231 -0.00554 -0.00660 -0.00396 -0.00241 46 47 48 49 50 46 11 H 1S 0.84098 47 12 H 1S 0.00407 0.84069 48 13 C 1S 0.00550 0.00115 1.12113 49 1PX -0.00635 -0.00437 -0.03553 1.11270 50 1PY 0.00059 -0.00982 0.05465 0.05110 1.07473 51 1PZ 0.00038 -0.00207 -0.00877 0.02653 0.01986 52 14 H 1S -0.00200 0.03266 0.55447 -0.75109 -0.03164 53 15 H 1S 0.00704 -0.00226 0.55666 0.28605 0.72610 54 16 H 1S 0.01862 0.00119 -0.00726 -0.00352 0.01006 55 17 H 1S -0.00257 0.00692 0.00395 0.00530 -0.00266 56 18 H 1S 0.00014 -0.00029 -0.00349 -0.01097 0.00178 57 19 H 1S 0.00869 -0.00231 -0.01017 0.00120 0.01312 51 52 53 54 55 51 1PZ 1.07557 52 14 H 1S -0.29529 0.83498 53 15 H 1S 0.20811 0.00820 0.83813 54 16 H 1S -0.00125 -0.00272 0.00905 0.85079 55 17 H 1S -0.00634 0.00049 -0.00007 -0.00864 0.83076 56 18 H 1S 0.01543 0.00609 -0.00190 -0.01314 -0.00792 57 19 H 1S -0.00990 0.00644 0.01697 0.00800 -0.00843 56 57 56 18 H 1S 0.84567 57 19 H 1S -0.01285 0.81845 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09976 2 1PX 0.00000 0.84701 3 1PY 0.00000 0.00000 1.02013 4 1PZ 0.00000 0.00000 0.00000 0.87118 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13462 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06510 7 1PY 0.00000 1.11796 8 1PZ 0.00000 0.00000 1.10518 9 3 C 1S 0.00000 0.00000 0.00000 1.12563 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05471 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05588 12 1PZ 0.00000 1.03295 13 4 C 1S 0.00000 0.00000 1.11020 14 1PX 0.00000 0.00000 0.00000 0.97543 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95553 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02089 17 5 C 1S 0.00000 1.08865 18 1PX 0.00000 0.00000 0.92476 19 1PY 0.00000 0.00000 0.00000 0.94847 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94807 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11203 22 1PX 0.00000 0.97907 23 1PY 0.00000 0.00000 0.97447 24 1PZ 0.00000 0.00000 0.00000 0.98292 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 1.87986 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.57592 27 1PY 0.00000 1.54748 28 1PZ 0.00000 0.00000 1.56966 29 8 S 1S 0.00000 0.00000 0.00000 1.85332 30 1PX 0.00000 0.00000 0.00000 0.00000 0.74005 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.81349 32 1PZ 0.00000 1.04197 33 1D 0 0.00000 0.00000 0.04941 34 1D+1 0.00000 0.00000 0.00000 0.09376 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.02414 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.08251 37 1D-2 0.00000 0.11415 38 9 O 1S 0.00000 0.00000 1.88294 39 1PX 0.00000 0.00000 0.00000 1.34708 40 1PY 0.00000 0.00000 0.00000 0.00000 1.68039 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.74871 42 10 C 1S 0.00000 1.12109 43 1PX 0.00000 0.00000 1.04333 44 1PY 0.00000 0.00000 0.00000 1.14201 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01357 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 11 H 1S 0.84098 47 12 H 1S 0.00000 0.84069 48 13 C 1S 0.00000 0.00000 1.12113 49 1PX 0.00000 0.00000 0.00000 1.11270 50 1PY 0.00000 0.00000 0.00000 0.00000 1.07473 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.07557 52 14 H 1S 0.00000 0.83498 53 15 H 1S 0.00000 0.00000 0.83813 54 16 H 1S 0.00000 0.00000 0.00000 0.85079 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83076 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84567 57 19 H 1S 0.00000 0.81845 Gross orbital populations: 1 1 1 C 1S 1.09976 2 1PX 0.84701 3 1PY 1.02013 4 1PZ 0.87118 5 2 C 1S 1.13462 6 1PX 1.06510 7 1PY 1.11796 8 1PZ 1.10518 9 3 C 1S 1.12563 10 1PX 1.05471 11 1PY 1.05588 12 1PZ 1.03295 13 4 C 1S 1.11020 14 1PX 0.97543 15 1PY 0.95553 16 1PZ 1.02089 17 5 C 1S 1.08865 18 1PX 0.92476 19 1PY 0.94847 20 1PZ 0.94807 21 6 C 1S 1.11203 22 1PX 0.97907 23 1PY 0.97447 24 1PZ 0.98292 25 7 O 1S 1.87986 26 1PX 1.57592 27 1PY 1.54748 28 1PZ 1.56966 29 8 S 1S 1.85332 30 1PX 0.74005 31 1PY 0.81349 32 1PZ 1.04197 33 1D 0 0.04941 34 1D+1 0.09376 35 1D-1 0.02414 36 1D+2 0.08251 37 1D-2 0.11415 38 9 O 1S 1.88294 39 1PX 1.34708 40 1PY 1.68039 41 1PZ 1.74871 42 10 C 1S 1.12109 43 1PX 1.04333 44 1PY 1.14201 45 1PZ 1.01357 46 11 H 1S 0.84098 47 12 H 1S 0.84069 48 13 C 1S 1.12113 49 1PX 1.11270 50 1PY 1.07473 51 1PZ 1.07557 52 14 H 1S 0.83498 53 15 H 1S 0.83813 54 16 H 1S 0.85079 55 17 H 1S 0.83076 56 18 H 1S 0.84567 57 19 H 1S 0.81845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838078 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909951 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048497 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 6.572907 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812809 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659115 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319995 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840985 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840686 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.384131 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834980 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838127 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.830761 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.818447 Mulliken charges: 1 1 C 0.161922 2 C -0.422854 3 C -0.269171 4 C -0.062046 5 C 0.090049 6 C -0.048497 7 O -0.572907 8 S 1.187191 9 O -0.659115 10 C -0.319995 11 H 0.159015 12 H 0.159314 13 C -0.384131 14 H 0.165020 15 H 0.161873 16 H 0.149209 17 H 0.169239 18 H 0.154331 19 H 0.181553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311131 2 C -0.241301 3 C -0.099932 4 C 0.092285 5 C 0.090049 6 C -0.048497 7 O -0.572907 8 S 1.187191 9 O -0.659115 10 C -0.001666 13 C -0.057238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6796 Y= 1.0860 Z= 0.5272 Tot= 3.8725 N-N= 3.511740651479D+02 E-N=-6.303183857586D+02 KE=-3.450138154344D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174528 -0.998872 2 O -1.114165 -0.984178 3 O -1.041108 -0.954151 4 O -1.010749 -0.992514 5 O -0.992467 -0.951964 6 O -0.904433 -0.877250 7 O -0.867467 -0.847380 8 O -0.801889 -0.734887 9 O -0.784106 -0.743142 10 O -0.712937 -0.711399 11 O -0.646226 -0.616842 12 O -0.640345 -0.558898 13 O -0.613166 -0.600637 14 O -0.600917 -0.537824 15 O -0.560755 -0.515339 16 O -0.549543 -0.450935 17 O -0.531070 -0.498978 18 O -0.525147 -0.499894 19 O -0.509946 -0.482197 20 O -0.484437 -0.402322 21 O -0.478043 -0.417305 22 O -0.474190 -0.393834 23 O -0.455946 -0.424793 24 O -0.436662 -0.417011 25 O -0.410876 -0.335299 26 O -0.400344 -0.293963 27 O -0.386197 -0.371332 28 O -0.366420 -0.359734 29 O -0.324180 -0.277819 30 V -0.011854 -0.278358 31 V -0.003016 -0.160076 32 V 0.013910 -0.209966 33 V 0.030767 -0.193811 34 V 0.046093 -0.141020 35 V 0.055481 -0.241736 36 V 0.111754 -0.212581 37 V 0.114668 -0.157912 38 V 0.126398 -0.216734 39 V 0.131040 -0.219382 40 V 0.135314 -0.214508 41 V 0.146369 -0.230090 42 V 0.184427 -0.243675 43 V 0.188305 -0.242821 44 V 0.194498 -0.178812 45 V 0.198028 -0.201181 46 V 0.202576 -0.146672 47 V 0.204927 -0.167525 48 V 0.205650 -0.227109 49 V 0.208906 -0.166621 50 V 0.211215 -0.218875 51 V 0.213726 -0.220982 52 V 0.215732 -0.260669 53 V 0.217627 -0.247156 54 V 0.226178 -0.246894 55 V 0.226773 -0.129020 56 V 0.231196 -0.117466 57 V 0.265776 -0.035470 Total kinetic energy from orbitals=-3.450138154344D+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 0.000001508 0.000035491 -0.000049920 2 6 0.000000552 0.000017733 -0.000030672 3 6 0.000026588 0.000023420 -0.000040833 4 6 -0.000004099 0.000005192 -0.000028046 5 6 -0.000029247 0.000006809 -0.000028724 6 6 -0.000119296 -0.000034467 -0.000029251 7 8 -0.000015540 0.000099235 -0.000047130 8 16 0.000239037 -0.000029813 0.000089084 9 8 -0.000185120 -0.000085058 0.000051169 10 6 0.000064952 -0.000020826 0.000142542 11 1 0.000007345 0.000004552 0.000017263 12 1 0.000021358 -0.000017933 0.000017523 13 6 -0.000015331 -0.000010840 -0.000039427 14 1 0.000006732 -0.000003361 0.000000132 15 1 -0.000003699 -0.000001684 -0.000006454 16 1 0.000003339 0.000005872 -0.000004486 17 1 0.000004021 0.000005162 -0.000006438 18 1 -0.000000635 0.000000562 -0.000002777 19 1 -0.000002465 -0.000000046 -0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239037 RMS 0.000055849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148860 RMS 0.000049553 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01959 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14137 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28970 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58792 Eigenvalues --- 0.93168 RFO step: Lambda=-1.05458149D-05 EMin= 8.47265125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00585425 RMS(Int)= 0.00001341 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84909 R2 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R3 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R4 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R5 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R6 2.84731 0.00006 0.00000 0.00035 0.00035 2.84766 R7 3.55425 -0.00006 0.00000 -0.00045 -0.00045 3.55380 R8 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R9 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R10 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R11 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R12 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80667 R13 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R14 2.51909 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R15 3.20778 -0.00004 0.00000 -0.00014 -0.00014 3.20764 R16 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R20 2.04058 -0.00001 0.00000 -0.00001 -0.00001 2.04057 A1 1.89572 -0.00005 0.00000 -0.00106 -0.00106 1.89466 A2 1.90071 -0.00006 0.00000 0.00016 0.00016 1.90087 A3 2.00572 0.00001 0.00000 0.00018 0.00018 2.00590 A4 1.85087 0.00012 0.00000 0.00085 0.00085 1.85172 A5 1.99735 -0.00001 0.00000 -0.00011 -0.00010 1.99724 A6 1.80303 0.00000 0.00000 0.00015 0.00015 1.80317 A7 1.93861 -0.00002 0.00000 0.00028 0.00028 1.93889 A8 1.82425 -0.00010 0.00000 -0.00163 -0.00163 1.82262 A9 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A10 1.79781 0.00010 0.00000 0.00123 0.00122 1.79904 A11 1.98340 0.00001 0.00000 0.00005 0.00006 1.98346 A12 1.92574 0.00000 0.00000 -0.00011 -0.00011 1.92563 A13 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A14 2.07889 -0.00001 0.00000 0.00002 0.00002 2.07892 A15 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A16 2.02688 0.00001 0.00000 -0.00010 -0.00010 2.02678 A17 2.06991 -0.00001 0.00000 0.00000 0.00000 2.06991 A18 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A19 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A20 2.13792 0.00007 0.00000 0.00022 0.00023 2.13814 A21 2.17960 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A22 1.95481 0.00002 0.00000 -0.00035 -0.00036 1.95445 A23 2.13589 -0.00004 0.00000 0.00007 0.00007 2.13596 A24 2.19249 0.00002 0.00000 0.00028 0.00029 2.19277 A25 2.04203 -0.00004 0.00000 0.00015 0.00014 2.04217 A26 1.68881 0.00004 0.00000 -0.00031 -0.00032 1.68849 A27 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A28 1.94748 -0.00002 0.00000 -0.00111 -0.00111 1.94637 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A31 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A32 2.15451 -0.00001 0.00000 -0.00005 -0.00005 2.15446 A33 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 D1 -0.91234 -0.00002 0.00000 0.00117 0.00117 -0.91117 D2 2.26018 -0.00004 0.00000 -0.00110 -0.00110 2.25908 D3 1.09595 0.00006 0.00000 0.00170 0.00170 1.09764 D4 -2.01472 0.00004 0.00000 -0.00057 -0.00057 -2.01529 D5 3.10828 0.00003 0.00000 0.00210 0.00210 3.11038 D6 -0.00238 0.00001 0.00000 -0.00017 -0.00017 -0.00255 D7 0.93151 0.00006 0.00000 0.00542 0.00542 0.93693 D8 -2.20959 0.00006 0.00000 0.00757 0.00757 -2.20202 D9 -1.10897 0.00010 0.00000 0.00531 0.00531 -1.10366 D10 2.03311 0.00010 0.00000 0.00746 0.00746 2.04058 D11 -3.08450 0.00002 0.00000 0.00466 0.00466 -3.07984 D12 0.05759 0.00003 0.00000 0.00681 0.00681 0.06440 D13 -0.93855 0.00003 0.00000 0.00591 0.00591 -0.93264 D14 1.09858 0.00000 0.00000 0.00521 0.00521 1.10378 D15 -3.07815 0.00005 0.00000 0.00554 0.00554 -3.07261 D16 0.88480 0.00003 0.00000 0.00163 0.00163 0.88643 D17 -2.29264 0.00002 0.00000 -0.00072 -0.00072 -2.29336 D18 -1.04248 -0.00003 0.00000 0.00093 0.00094 -1.04154 D19 2.06326 -0.00004 0.00000 -0.00142 -0.00142 2.06185 D20 -3.14023 0.00003 0.00000 0.00206 0.00206 -3.13817 D21 -0.03448 0.00002 0.00000 -0.00029 -0.00029 -0.03478 D22 -0.80396 0.00003 0.00000 0.00494 0.00494 -0.79903 D23 2.34737 0.00002 0.00000 0.00252 0.00252 2.34989 D24 1.14027 -0.00003 0.00000 0.00380 0.00380 1.14407 D25 -1.99158 -0.00005 0.00000 0.00138 0.00138 -1.99020 D26 -3.05948 0.00004 0.00000 0.00447 0.00447 -3.05501 D27 0.09186 0.00002 0.00000 0.00205 0.00205 0.09391 D28 0.99715 0.00007 0.00000 0.00516 0.00516 1.00231 D29 -1.00962 0.00010 0.00000 0.00668 0.00667 -1.00294 D30 -1.03042 0.00009 0.00000 0.00498 0.00499 -1.02544 D31 -3.03720 0.00012 0.00000 0.00650 0.00650 -3.03069 D32 3.12980 0.00002 0.00000 0.00427 0.00427 3.13406 D33 1.12302 0.00005 0.00000 0.00579 0.00579 1.12881 D34 0.00330 -0.00002 0.00000 -0.00407 -0.00407 -0.00077 D35 -3.09976 -0.00001 0.00000 -0.00154 -0.00154 -3.10130 D36 3.11160 0.00000 0.00000 -0.00163 -0.00163 3.10997 D37 0.00854 0.00001 0.00000 0.00090 0.00090 0.00944 D38 -0.08742 -0.00007 0.00000 -0.00775 -0.00775 -0.09517 D39 3.05366 -0.00008 0.00000 -0.00999 -0.00999 3.04368 D40 3.04416 -0.00005 0.00000 -0.00526 -0.00526 3.03889 D41 -0.09795 -0.00006 0.00000 -0.00750 -0.00750 -0.10545 D42 3.13226 0.00001 0.00000 0.00132 0.00132 3.13357 D43 -0.01753 0.00001 0.00000 0.00148 0.00148 -0.01605 D44 0.00163 -0.00001 0.00000 -0.00141 -0.00141 0.00022 D45 3.13503 -0.00001 0.00000 -0.00125 -0.00124 3.13379 D46 -0.00518 0.00001 0.00000 -0.00087 -0.00087 -0.00605 D47 3.13735 -0.00002 0.00000 -0.00166 -0.00166 3.13569 D48 3.13698 0.00001 0.00000 0.00159 0.00159 3.13856 D49 -0.00368 -0.00001 0.00000 0.00080 0.00080 -0.00288 D50 -0.05187 -0.00006 0.00000 -0.00771 -0.00771 -0.05958 D51 1.88513 -0.00015 0.00000 -0.00898 -0.00899 1.87614 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022738 0.001800 NO RMS Displacement 0.005852 0.001200 NO Predicted change in Energy=-5.278656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496738 -1.427019 -0.201923 2 6 0 0.303680 0.861513 0.845481 3 6 0 0.073607 -1.511180 1.191166 4 6 0 0.476834 -0.341423 1.713842 5 6 0 -1.101477 0.944151 0.307425 6 6 0 -1.589991 -0.356864 -0.216599 7 8 0 0.534034 -0.959789 -1.103185 8 16 0 1.324887 0.483538 -0.687781 9 8 0 2.685551 0.235067 -0.232249 10 6 0 -2.824870 -0.603848 -0.653350 11 1 0 -3.141632 -1.566492 -1.030845 12 1 0 -3.613717 0.135987 -0.667523 13 6 0 -1.804242 2.080241 0.306620 14 1 0 -2.809769 2.158288 -0.081757 15 1 0 -1.432236 3.014786 0.699373 16 1 0 -0.799668 -2.397779 -0.642017 17 1 0 0.151624 -2.476229 1.669570 18 1 0 0.942162 -0.217676 2.684819 19 1 0 0.652814 1.796940 1.318171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641042 0.000000 3 C 1.507671 2.408755 0.000000 4 C 2.407596 1.493682 1.343173 0.000000 5 C 2.499519 1.506918 2.861900 2.474222 0.000000 6 C 1.529919 2.489668 2.466131 2.828181 1.485223 7 O 1.446743 2.677219 2.404177 2.884664 2.879185 8 S 2.684139 1.880591 3.012481 2.677227 2.662676 9 O 3.590322 2.688354 3.449311 2.999674 3.890454 10 C 2.510299 3.765847 3.553401 4.071083 2.507882 11 H 2.775253 4.613674 3.908728 4.703977 3.500933 12 H 3.517859 4.261639 4.445699 4.757250 2.813361 13 C 3.777440 2.493793 4.148136 3.612206 1.335881 14 H 4.268370 3.497851 4.837270 4.502720 2.131631 15 H 4.627864 2.769718 4.795184 3.992221 2.133202 16 H 1.108072 3.748734 2.215677 3.377592 3.487266 17 H 2.241361 3.441332 1.079943 2.159889 3.889049 18 H 3.444739 2.226088 2.158365 1.083808 3.343397 19 H 3.745140 1.104696 3.360843 2.181770 2.196905 6 7 8 9 10 6 C 0.000000 7 O 2.379292 0.000000 8 S 3.069983 1.697410 0.000000 9 O 4.316351 2.610601 1.456247 0.000000 10 C 1.332921 3.407533 4.289997 5.589799 0.000000 11 H 2.129269 3.726103 4.926470 6.151377 1.081446 12 H 2.131127 4.312118 4.950859 6.315066 1.081589 13 C 2.501827 4.086179 3.650991 4.883983 3.027797 14 H 2.798576 4.684734 4.501936 5.824085 2.820699 15 H 3.497416 4.786719 3.991634 5.054792 4.106556 16 H 2.229557 2.014758 3.580197 4.387088 2.705506 17 H 3.329049 3.183394 3.961549 4.169992 4.214414 18 H 3.853492 3.881530 3.465921 3.428362 5.048072 19 H 3.467646 3.671053 2.490091 2.995875 4.663150 11 12 13 14 15 11 H 0.000000 12 H 1.803692 0.000000 13 C 4.108051 2.829006 0.000000 14 H 3.858094 2.253698 1.080746 0.000000 15 H 5.186888 3.861962 1.079823 1.800375 0.000000 16 H 2.515357 3.786752 4.686335 5.011202 5.612070 17 H 4.354928 5.144265 5.142418 5.771979 5.796649 18 H 5.683559 5.667390 4.298719 5.232220 4.475329 19 H 5.588236 4.990494 2.672194 3.752313 2.492688 16 17 18 19 16 H 0.000000 17 H 2.500909 0.000000 18 H 4.342195 2.599374 0.000000 19 H 4.852598 4.316787 2.451556 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.399238 -1.459279 -0.035853 2 6 0 0.334043 0.968000 0.702879 3 6 0 0.173916 -1.345554 1.353980 4 6 0 0.542824 -0.106695 1.719013 5 6 0 -1.073161 0.939314 0.164590 6 6 0 -1.523463 -0.432294 -0.184417 7 8 0 0.616985 -1.083030 -0.994390 8 16 0 1.365270 0.424341 -0.772799 9 8 0 2.732837 0.276675 -0.294668 10 6 0 -2.750737 -0.769600 -0.580275 11 1 0 -3.039241 -1.781851 -0.828547 12 1 0 -3.560983 -0.061094 -0.686836 13 6 0 -1.808998 2.044799 0.019590 14 1 0 -2.816546 2.042582 -0.371376 15 1 0 -1.464442 3.032784 0.286398 16 1 0 -0.673704 -2.487284 -0.345202 17 1 0 0.280450 -2.237778 1.953032 18 1 0 1.004723 0.155332 2.663805 19 1 0 0.655744 1.966554 1.048932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620348 0.9798750 0.8647178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2051853339 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000742 0.000006 0.000015 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340831939944E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 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 0.000147758 -0.000105478 -0.000099429 2 6 -0.000124060 0.000118750 -0.000091481 3 6 -0.000154617 0.000044549 0.000127511 4 6 0.000140616 -0.000106379 -0.000026990 5 6 0.000014968 0.000026043 0.000230976 6 6 0.000008079 0.000040172 -0.000108374 7 8 -0.000079427 0.000111441 -0.000025258 8 16 0.000058750 -0.000091201 -0.000023634 9 8 0.000022401 -0.000015482 0.000029086 10 6 -0.000077019 -0.000041408 0.000108549 11 1 0.000001602 0.000005335 -0.000014881 12 1 0.000002146 -0.000001922 -0.000001877 13 6 0.000040152 0.000013282 -0.000061296 14 1 0.000008936 0.000000319 -0.000021385 15 1 0.000000150 0.000000104 -0.000013024 16 1 0.000030180 -0.000001765 -0.000017768 17 1 0.000024244 0.000000496 -0.000006540 18 1 -0.000021270 -0.000002512 0.000011426 19 1 -0.000043590 0.000005656 0.000004389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230976 RMS 0.000070832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086732 RMS 0.000028574 Search for a local minimum. Step number 2 out of a maximum of 114 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= -7.27D-06 DEPred=-5.28D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 5.0454D-01 9.6881D-02 Trust test= 1.38D+00 RLast= 3.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00407 0.01176 0.01320 0.01450 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12416 Eigenvalues --- 0.14079 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18167 0.20773 0.21707 Eigenvalues --- 0.24998 0.25032 0.28139 0.29056 0.30021 Eigenvalues --- 0.31330 0.32310 0.32805 0.33168 0.34253 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37184 0.51683 0.58136 0.59146 Eigenvalues --- 0.93459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.39570431D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60615 -0.60615 Iteration 1 RMS(Cart)= 0.00687603 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84909 0.00005 -0.00002 0.00032 0.00031 2.84939 R2 2.89113 0.00008 -0.00027 0.00030 0.00003 2.89116 R3 2.73395 -0.00002 0.00007 0.00001 0.00008 2.73403 R4 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R5 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R6 2.84766 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R7 3.55380 0.00005 -0.00027 0.00017 -0.00010 3.55370 R8 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R9 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R10 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R11 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R12 2.80667 0.00006 -0.00012 0.00031 0.00019 2.80685 R13 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R14 2.51886 0.00004 -0.00014 0.00018 0.00003 2.51889 R15 3.20764 -0.00003 -0.00008 -0.00022 -0.00030 3.20734 R16 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R19 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R20 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 A1 1.89466 -0.00006 -0.00064 -0.00125 -0.00189 1.89277 A2 1.90087 0.00002 0.00010 0.00104 0.00114 1.90201 A3 2.00590 0.00001 0.00011 0.00021 0.00032 2.00622 A4 1.85172 0.00001 0.00052 -0.00002 0.00049 1.85221 A5 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A6 1.80317 -0.00001 0.00009 -0.00022 -0.00012 1.80305 A7 1.93889 0.00000 0.00017 0.00038 0.00055 1.93944 A8 1.82262 -0.00004 -0.00099 -0.00083 -0.00183 1.82079 A9 1.97856 0.00001 0.00008 0.00025 0.00033 1.97888 A10 1.79904 0.00004 0.00074 0.00040 0.00113 1.80017 A11 1.98346 -0.00003 0.00003 -0.00046 -0.00042 1.98304 A12 1.92563 0.00002 -0.00007 0.00025 0.00018 1.92581 A13 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A14 2.07892 0.00000 0.00002 0.00004 0.00006 2.07898 A15 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A16 2.02678 0.00000 -0.00006 0.00002 -0.00005 2.02673 A17 2.06991 0.00001 0.00000 0.00008 0.00008 2.07000 A18 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A19 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A20 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13819 A21 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A22 1.95445 0.00000 -0.00022 -0.00025 -0.00048 1.95396 A23 2.13596 0.00000 0.00004 0.00017 0.00022 2.13618 A24 2.19277 0.00000 0.00017 0.00007 0.00025 2.19303 A25 2.04217 0.00001 0.00009 0.00044 0.00050 2.04267 A26 1.68849 0.00002 -0.00019 -0.00029 -0.00050 1.68800 A27 1.86151 0.00000 -0.00045 0.00009 -0.00035 1.86116 A28 1.94637 0.00001 -0.00067 0.00018 -0.00049 1.94588 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A31 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A32 2.15446 -0.00001 -0.00003 -0.00007 -0.00010 2.15436 A33 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A34 1.97005 0.00000 0.00000 0.00002 0.00001 1.97007 D1 -0.91117 -0.00003 0.00071 -0.00195 -0.00124 -0.91241 D2 2.25908 0.00000 -0.00067 -0.00019 -0.00085 2.25823 D3 1.09764 -0.00003 0.00103 -0.00209 -0.00107 1.09658 D4 -2.01529 0.00000 -0.00035 -0.00033 -0.00068 -2.01597 D5 3.11038 -0.00002 0.00127 -0.00153 -0.00026 3.11013 D6 -0.00255 0.00002 -0.00010 0.00023 0.00013 -0.00242 D7 0.93693 0.00004 0.00329 0.00257 0.00586 0.94279 D8 -2.20202 0.00005 0.00459 0.00504 0.00962 -2.19239 D9 -1.10366 0.00003 0.00322 0.00198 0.00521 -1.09845 D10 2.04058 0.00004 0.00452 0.00445 0.00898 2.04955 D11 -3.07984 0.00002 0.00282 0.00207 0.00490 -3.07494 D12 0.06440 0.00003 0.00413 0.00454 0.00867 0.07307 D13 -0.93264 0.00005 0.00358 0.00286 0.00644 -0.92619 D14 1.10378 0.00000 0.00316 0.00191 0.00506 1.10884 D15 -3.07261 0.00003 0.00336 0.00221 0.00557 -3.06704 D16 0.88643 0.00001 0.00099 -0.00136 -0.00037 0.88606 D17 -2.29336 0.00003 -0.00044 0.00023 -0.00021 -2.29357 D18 -1.04154 -0.00002 0.00057 -0.00155 -0.00098 -1.04252 D19 2.06185 0.00001 -0.00086 0.00004 -0.00082 2.06103 D20 -3.13817 -0.00001 0.00125 -0.00145 -0.00020 -3.13837 D21 -0.03478 0.00001 -0.00018 0.00014 -0.00003 -0.03481 D22 -0.79903 0.00000 0.00299 0.00200 0.00499 -0.79404 D23 2.34989 0.00004 0.00153 0.00573 0.00725 2.35715 D24 1.14407 -0.00003 0.00230 0.00139 0.00369 1.14776 D25 -1.99020 0.00001 0.00084 0.00512 0.00596 -1.98424 D26 -3.05501 0.00000 0.00271 0.00171 0.00441 -3.05060 D27 0.09391 0.00004 0.00124 0.00544 0.00668 0.10059 D28 1.00231 0.00003 0.00312 0.00198 0.00511 1.00741 D29 -1.00294 0.00001 0.00405 0.00187 0.00592 -0.99703 D30 -1.02544 0.00003 0.00302 0.00173 0.00475 -1.02069 D31 -3.03069 0.00001 0.00394 0.00162 0.00556 -3.02513 D32 3.13406 0.00003 0.00259 0.00191 0.00450 3.13857 D33 1.12881 0.00001 0.00351 0.00181 0.00531 1.13413 D34 -0.00077 0.00004 -0.00247 0.00161 -0.00086 -0.00163 D35 -3.10130 0.00002 -0.00094 -0.00011 -0.00104 -3.10234 D36 3.10997 0.00000 -0.00099 -0.00029 -0.00128 3.10870 D37 0.00944 -0.00002 0.00055 -0.00200 -0.00146 0.00799 D38 -0.09517 -0.00002 -0.00470 -0.00272 -0.00742 -0.10259 D39 3.04368 -0.00003 -0.00605 -0.00528 -0.01134 3.03234 D40 3.03889 -0.00006 -0.00319 -0.00656 -0.00975 3.02915 D41 -0.10545 -0.00007 -0.00454 -0.00912 -0.01366 -0.11911 D42 3.13357 -0.00004 0.00080 -0.00314 -0.00235 3.13123 D43 -0.01605 -0.00001 0.00090 -0.00158 -0.00068 -0.01673 D44 0.00022 0.00000 -0.00085 0.00105 0.00020 0.00043 D45 3.13379 0.00003 -0.00075 0.00262 0.00187 3.13565 D46 -0.00605 -0.00002 -0.00052 -0.00221 -0.00273 -0.00878 D47 3.13569 0.00000 -0.00101 -0.00123 -0.00223 3.13346 D48 3.13856 -0.00001 0.00096 0.00061 0.00157 3.14013 D49 -0.00288 0.00001 0.00048 0.00159 0.00207 -0.00081 D50 -0.05958 -0.00005 -0.00467 -0.00291 -0.00758 -0.06717 D51 1.87614 -0.00005 -0.00545 -0.00289 -0.00834 1.86780 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028393 0.001800 NO RMS Displacement 0.006875 0.001200 NO Predicted change in Energy=-3.205139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494980 -1.424669 -0.206900 2 6 0 0.302385 0.861846 0.847464 3 6 0 0.074024 -1.512138 1.186709 4 6 0 0.475169 -0.343341 1.713188 5 6 0 -1.101478 0.944899 0.306259 6 6 0 -1.590372 -0.356622 -0.216432 7 8 0 0.534723 -0.952193 -1.106714 8 16 0 1.329044 0.486545 -0.682748 9 8 0 2.686442 0.230611 -0.221640 10 6 0 -2.827842 -0.606663 -0.644068 11 1 0 -3.144929 -1.569980 -1.019550 12 1 0 -3.618538 0.131250 -0.652498 13 6 0 -1.802180 2.082214 0.299466 14 1 0 -2.805988 2.160866 -0.093198 15 1 0 -1.429613 3.017557 0.689743 16 1 0 -0.796045 -2.394399 -0.650525 17 1 0 0.153130 -2.478474 1.662312 18 1 0 0.938453 -0.221693 2.685407 19 1 0 0.649450 1.796596 1.322963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641140 0.000000 3 C 1.507834 2.408948 0.000000 4 C 2.407737 1.493923 1.343199 0.000000 5 C 2.499205 1.506861 2.862521 2.474838 0.000000 6 C 1.529934 2.489792 2.464596 2.826671 1.485322 7 O 1.446785 2.676477 2.405322 2.885497 2.876213 8 S 2.684443 1.880539 3.010760 2.675504 2.663768 9 O 3.586310 2.687968 3.441707 2.993779 3.890658 10 C 2.510477 3.765569 3.548585 4.066432 2.508147 11 H 2.775562 4.613403 3.902894 4.698681 3.501154 12 H 3.517961 4.261137 4.440542 4.751856 2.813686 13 C 3.776692 2.493751 4.150507 3.615003 1.335857 14 H 4.267287 3.497753 4.839792 4.505560 2.131548 15 H 4.627189 2.769799 4.798545 3.996407 2.133224 16 H 1.108070 3.748819 2.216040 3.377863 3.487067 17 H 2.241541 3.441509 1.079936 2.159882 3.890039 18 H 3.444898 2.226359 2.158375 1.083808 3.344040 19 H 3.745229 1.104677 3.361160 2.182196 2.196547 6 7 8 9 10 6 C 0.000000 7 O 2.379776 0.000000 8 S 3.074308 1.697251 0.000000 9 O 4.316944 2.610034 1.456246 0.000000 10 C 1.332939 3.411785 4.298407 5.593461 0.000000 11 H 2.129292 3.732170 4.935500 6.154972 1.081439 12 H 2.131110 4.316218 4.960415 6.320465 1.081567 13 C 2.501786 4.079961 3.649036 4.883412 3.028581 14 H 2.798331 4.677467 4.499934 5.823158 2.821906 15 H 3.497439 4.779622 3.987473 5.053672 4.107197 16 H 2.229782 2.014698 3.580067 4.382047 2.706334 17 H 3.327421 3.184753 3.958967 4.160058 4.208237 18 H 3.851471 3.882887 3.463904 3.422129 5.041685 19 H 3.467403 3.670467 2.490172 2.997907 4.662233 11 12 13 14 15 11 H 0.000000 12 H 1.803668 0.000000 13 C 4.108686 2.830486 0.000000 14 H 3.859044 2.256633 1.080741 0.000000 15 H 5.187436 3.863130 1.079810 1.800368 0.000000 16 H 2.516565 3.787529 4.685601 5.010082 5.611327 17 H 4.346830 5.137556 5.145917 5.775956 5.801493 18 H 5.676142 5.659712 4.302531 5.236227 4.481423 19 H 5.587352 4.989142 2.672005 3.752099 2.492833 16 17 18 19 16 H 0.000000 17 H 2.501442 0.000000 18 H 4.342531 2.599330 0.000000 19 H 4.852684 4.317141 2.452196 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.399591 -1.457974 -0.045605 2 6 0 0.333626 0.965412 0.706203 3 6 0 0.173837 -1.351824 1.344889 4 6 0 0.542174 -0.114827 1.716845 5 6 0 -1.072874 0.939504 0.166093 6 6 0 -1.525119 -0.431085 -0.184824 7 8 0 0.614774 -1.074648 -1.003370 8 16 0 1.368241 0.428078 -0.769355 9 8 0 2.733120 0.271099 -0.286534 10 6 0 -2.755585 -0.768160 -0.570908 11 1 0 -3.045547 -1.779889 -0.819576 12 1 0 -3.567091 -0.059872 -0.668748 13 6 0 -1.805853 2.046550 0.018771 14 1 0 -2.812107 2.046406 -0.375507 15 1 0 -1.459610 3.033985 0.285374 16 1 0 -0.673459 -2.484257 -0.361134 17 1 0 0.281306 -2.247382 1.938763 18 1 0 1.003289 0.142215 2.663388 19 1 0 0.654526 1.962353 1.057546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647828 0.9797925 0.8640384 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2229981155 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001802 0.000014 0.000427 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340869222590E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9990 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 0.000104782 -0.000066966 -0.000071385 2 6 -0.000079602 0.000007854 0.000039815 3 6 -0.000026224 0.000050829 0.000018808 4 6 0.000022070 -0.000046220 -0.000018126 5 6 0.000072444 -0.000021554 0.000050287 6 6 -0.000047782 0.000019676 0.000008948 7 8 -0.000092146 0.000062781 0.000083955 8 16 -0.000072591 -0.000107018 -0.000096575 9 8 0.000096620 0.000041735 0.000011618 10 6 0.000011662 0.000008960 0.000038881 11 1 0.000007036 0.000009703 -0.000015029 12 1 -0.000002493 0.000001942 0.000008658 13 6 0.000052106 0.000048158 -0.000130644 14 1 -0.000013680 -0.000007678 0.000019226 15 1 -0.000018844 -0.000009657 0.000032109 16 1 0.000032241 0.000015311 -0.000003684 17 1 -0.000011048 0.000002817 0.000000540 18 1 -0.000007565 0.000004006 -0.000006560 19 1 -0.000026989 -0.000014678 0.000029159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130644 RMS 0.000048225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098793 RMS 0.000024931 Search for a local minimum. Step number 3 out of a maximum of 114 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= -3.73D-06 DEPred=-3.21D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.0454D-01 1.1346D-01 Trust test= 1.16D+00 RLast= 3.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03056 0.04936 0.05117 0.05434 0.07323 Eigenvalues --- 0.08084 0.08218 0.10615 0.11807 0.12527 Eigenvalues --- 0.14167 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18124 0.20765 0.21830 Eigenvalues --- 0.25002 0.25068 0.28114 0.29080 0.30086 Eigenvalues --- 0.31337 0.32309 0.32811 0.33169 0.34403 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51666 0.58147 0.59148 Eigenvalues --- 0.93689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.89169427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19679 -0.20095 0.00415 Iteration 1 RMS(Cart)= 0.00271064 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.89116 0.00003 0.00001 0.00012 0.00013 2.89129 R3 2.73403 -0.00010 0.00002 -0.00022 -0.00020 2.73382 R4 2.09395 -0.00002 0.00000 -0.00007 -0.00008 2.09387 R5 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R6 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R7 3.55370 0.00006 -0.00002 0.00015 0.00013 3.55383 R8 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R9 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53821 R10 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R11 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R12 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R13 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R14 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R15 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 R16 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00002 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R20 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 A1 1.89277 -0.00002 -0.00037 -0.00044 -0.00081 1.89196 A2 1.90201 0.00003 0.00022 0.00014 0.00036 1.90238 A3 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A4 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A5 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A6 1.80305 0.00000 -0.00002 -0.00010 -0.00013 1.80292 A7 1.93944 0.00002 0.00011 0.00035 0.00046 1.93989 A8 1.82079 0.00001 -0.00035 0.00008 -0.00027 1.82052 A9 1.97888 0.00000 0.00006 -0.00011 -0.00005 1.97884 A10 1.80017 -0.00003 0.00022 -0.00063 -0.00041 1.79976 A11 1.98304 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A12 1.92581 0.00002 0.00004 0.00032 0.00036 1.92617 A13 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A14 2.07898 -0.00001 0.00001 -0.00001 0.00000 2.07898 A15 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A16 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A17 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A18 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A19 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A20 2.13819 0.00001 0.00001 0.00008 0.00009 2.13828 A21 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A22 1.95396 -0.00001 -0.00009 -0.00006 -0.00016 1.95380 A23 2.13618 0.00004 0.00004 0.00015 0.00020 2.13637 A24 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A25 2.04267 0.00004 0.00010 0.00032 0.00042 2.04309 A26 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A27 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A28 1.94588 0.00004 -0.00009 0.00060 0.00051 1.94639 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A31 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A32 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A33 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A34 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 D1 -0.91241 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D2 2.25823 0.00001 -0.00016 -0.00057 -0.00074 2.25749 D3 1.09658 -0.00003 -0.00022 -0.00014 -0.00036 1.09622 D4 -2.01597 -0.00002 -0.00013 -0.00064 -0.00078 -2.01675 D5 3.11013 -0.00001 -0.00006 -0.00012 -0.00018 3.10994 D6 -0.00242 -0.00001 0.00003 -0.00063 -0.00060 -0.00302 D7 0.94279 0.00001 0.00113 0.00159 0.00272 0.94551 D8 -2.19239 0.00000 0.00186 0.00147 0.00334 -2.18906 D9 -1.09845 0.00000 0.00100 0.00160 0.00261 -1.09584 D10 2.04955 -0.00001 0.00174 0.00149 0.00322 2.05278 D11 -3.07494 0.00001 0.00094 0.00155 0.00249 -3.07245 D12 0.07307 0.00001 0.00168 0.00143 0.00311 0.07617 D13 -0.92619 0.00002 0.00124 0.00050 0.00174 -0.92445 D14 1.10884 0.00000 0.00097 0.00010 0.00107 1.10991 D15 -3.06704 0.00001 0.00107 0.00038 0.00146 -3.06559 D16 0.88606 -0.00001 -0.00008 -0.00027 -0.00035 0.88571 D17 -2.29357 0.00000 -0.00004 -0.00022 -0.00026 -2.29383 D18 -1.04252 0.00002 -0.00020 0.00026 0.00007 -1.04246 D19 2.06103 0.00002 -0.00015 0.00031 0.00016 2.06119 D20 -3.13837 -0.00001 -0.00005 -0.00012 -0.00017 -3.13854 D21 -0.03481 -0.00001 -0.00001 -0.00007 -0.00008 -0.03489 D22 -0.79404 0.00001 0.00096 0.00179 0.00275 -0.79129 D23 2.35715 0.00002 0.00142 0.00236 0.00378 2.36092 D24 1.14776 0.00002 0.00071 0.00171 0.00242 1.15017 D25 -1.98424 0.00002 0.00117 0.00228 0.00344 -1.98080 D26 -3.05060 0.00001 0.00085 0.00167 0.00252 -3.04807 D27 0.10059 0.00002 0.00131 0.00225 0.00355 0.10414 D28 1.00741 -0.00001 0.00098 0.00007 0.00105 1.00847 D29 -0.99703 -0.00004 0.00114 -0.00055 0.00059 -0.99644 D30 -1.02069 -0.00002 0.00091 -0.00010 0.00082 -1.01987 D31 -3.02513 -0.00006 0.00107 -0.00071 0.00035 -3.02477 D32 3.13857 0.00001 0.00087 0.00016 0.00103 3.13959 D33 1.13413 -0.00003 0.00102 -0.00046 0.00056 1.13469 D34 -0.00163 0.00001 -0.00015 -0.00030 -0.00045 -0.00209 D35 -3.10234 0.00001 -0.00020 -0.00035 -0.00055 -3.10289 D36 3.10870 0.00001 -0.00024 0.00024 0.00000 3.10869 D37 0.00799 0.00000 -0.00029 0.00019 -0.00010 0.00789 D38 -0.10259 -0.00002 -0.00143 -0.00229 -0.00372 -0.10631 D39 3.03234 -0.00002 -0.00219 -0.00217 -0.00436 3.02798 D40 3.02915 -0.00003 -0.00190 -0.00288 -0.00477 3.02437 D41 -0.11911 -0.00002 -0.00266 -0.00276 -0.00541 -0.12452 D42 3.13123 0.00002 -0.00047 0.00056 0.00009 3.13132 D43 -0.01673 -0.00004 -0.00014 -0.00162 -0.00176 -0.01849 D44 0.00043 0.00002 0.00005 0.00120 0.00125 0.00167 D45 3.13565 -0.00003 0.00037 -0.00098 -0.00060 3.13505 D46 -0.00878 -0.00001 -0.00053 -0.00044 -0.00098 -0.00976 D47 3.13346 0.00000 -0.00043 -0.00027 -0.00070 3.13276 D48 3.14013 -0.00002 0.00030 -0.00058 -0.00027 3.13986 D49 -0.00081 -0.00001 0.00040 -0.00040 0.00000 -0.00081 D50 -0.06717 -0.00001 -0.00146 -0.00046 -0.00192 -0.06909 D51 1.86780 0.00001 -0.00160 -0.00018 -0.00179 1.86602 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011510 0.001800 NO RMS Displacement 0.002711 0.001200 NO Predicted change in Energy=-5.779113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494324 -1.424048 -0.208552 2 6 0 0.301784 0.861642 0.848686 3 6 0 0.074174 -1.512895 1.185132 4 6 0 0.474380 -0.344525 1.713174 5 6 0 -1.101263 0.945062 0.305783 6 6 0 -1.590529 -0.356719 -0.215882 7 8 0 0.534889 -0.949430 -1.107626 8 16 0 1.329877 0.488029 -0.681060 9 8 0 2.686862 0.231168 -0.219114 10 6 0 -2.828904 -0.607570 -0.640260 11 1 0 -3.146216 -1.570956 -1.015337 12 1 0 -3.620136 0.129785 -0.646407 13 6 0 -1.800794 2.083089 0.295670 14 1 0 -2.804111 2.161806 -0.098252 15 1 0 -1.428370 3.018586 0.685691 16 1 0 -0.794493 -2.393317 -0.653688 17 1 0 0.153321 -2.479718 1.659717 18 1 0 0.936766 -0.223734 2.685910 19 1 0 0.647940 1.795960 1.325651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641196 0.000000 3 C 1.507792 2.409030 0.000000 4 C 2.407651 1.493977 1.343160 0.000000 5 C 2.499119 1.506733 2.862945 2.475164 0.000000 6 C 1.530003 2.489690 2.463903 2.825819 1.485311 7 O 1.446678 2.676093 2.405513 2.885565 2.874686 8 S 2.684587 1.880608 3.010508 2.675327 2.663303 9 O 3.586056 2.688177 3.440902 2.993366 3.890380 10 C 2.510632 3.765203 3.546763 4.064422 2.508068 11 H 2.775792 4.613114 3.900814 4.696554 3.501077 12 H 3.518069 4.260560 4.438564 4.749489 2.813549 13 C 3.776389 2.493711 4.151836 3.616496 1.335871 14 H 4.266806 3.497671 4.840973 4.506824 2.131525 15 H 4.626997 2.769911 4.800145 3.998336 2.133267 16 H 1.108030 3.748827 2.216074 3.377813 3.487043 17 H 2.241498 3.441584 1.079928 2.159858 3.890532 18 H 3.444805 2.226350 2.158318 1.083793 3.344346 19 H 3.745263 1.104658 3.361171 2.182195 2.196331 6 7 8 9 10 6 C 0.000000 7 O 2.379899 0.000000 8 S 3.075510 1.697130 0.000000 9 O 4.317603 2.610412 1.456290 0.000000 10 C 1.332890 3.413269 4.300868 5.595045 0.000000 11 H 2.129240 3.734347 4.938276 6.156820 1.081426 12 H 2.131042 4.317599 4.963080 6.322269 1.081562 13 C 2.501711 4.076865 3.646824 4.881974 3.028634 14 H 2.798140 4.674136 4.497894 5.821748 2.822027 15 H 3.497401 4.776560 3.984928 5.052079 4.107146 16 H 2.230040 2.014479 3.579923 4.381394 2.707010 17 H 3.326562 3.185211 3.958667 4.159056 4.205770 18 H 3.850364 3.883176 3.463759 3.421833 5.038949 19 H 3.467145 3.670256 2.490504 2.998679 4.661567 11 12 13 14 15 11 H 0.000000 12 H 1.803671 0.000000 13 C 4.108643 2.830708 0.000000 14 H 3.858963 2.257318 1.080748 0.000000 15 H 5.187330 3.863094 1.079801 1.800361 0.000000 16 H 2.517473 3.788186 4.685310 5.009613 5.611099 17 H 4.343814 5.134851 5.147660 5.777596 5.803604 18 H 5.673181 5.656383 4.304522 5.237988 4.484125 19 H 5.586767 4.988148 2.672003 3.752065 2.493075 16 17 18 19 16 H 0.000000 17 H 2.501532 0.000000 18 H 4.342495 2.599293 0.000000 19 H 4.852673 4.317137 2.452120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.400299 -1.457597 -0.050600 2 6 0 0.333777 0.963100 0.709185 3 6 0 0.173014 -1.356238 1.340255 4 6 0 0.541492 -0.120587 1.716381 5 6 0 -1.072045 0.939643 0.167559 6 6 0 -1.525819 -0.429971 -0.185135 7 8 0 0.613641 -1.070842 -1.007274 8 16 0 1.369065 0.429851 -0.767471 9 8 0 2.733525 0.269925 -0.284302 10 6 0 -2.757505 -0.765659 -0.568359 11 1 0 -3.048549 -1.776648 -0.818712 12 1 0 -3.568977 -0.056797 -0.662195 13 6 0 -1.803020 2.047912 0.019347 14 1 0 -2.808862 2.049336 -0.375994 15 1 0 -1.456081 3.034616 0.287712 16 1 0 -0.674171 -2.482693 -0.369822 17 1 0 0.279933 -2.253754 1.931250 18 1 0 1.002121 0.133261 2.664003 19 1 0 0.654651 1.958764 1.064099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654283 0.9798877 0.8638745 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296278231 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001206 0.000029 0.000333 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340876796934E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9990 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 0.000035498 -0.000029476 -0.000052643 2 6 -0.000007642 -0.000019076 0.000076864 3 6 -0.000016529 -0.000000969 0.000028946 4 6 0.000019425 0.000025913 -0.000002930 5 6 0.000023384 0.000002229 0.000012380 6 6 -0.000004925 -0.000001984 -0.000024376 7 8 -0.000026134 0.000045386 0.000052780 8 16 -0.000032536 -0.000073325 -0.000086541 9 8 0.000033429 0.000038784 0.000000602 10 6 -0.000017450 -0.000001486 -0.000005849 11 1 -0.000000907 0.000001298 -0.000004056 12 1 -0.000008304 0.000001472 0.000008963 13 6 -0.000003843 0.000009331 0.000001955 14 1 0.000003445 0.000003672 -0.000018693 15 1 0.000001948 0.000000543 -0.000010514 16 1 0.000003887 0.000008560 -0.000004397 17 1 -0.000003846 -0.000003168 0.000004565 18 1 0.000005630 0.000005077 -0.000001375 19 1 -0.000004531 -0.000012782 0.000024320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086541 RMS 0.000026123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056156 RMS 0.000016032 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.57D-07 DEPred=-5.78D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.49D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01324 0.01474 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03465 0.04937 0.05121 0.05350 0.07044 Eigenvalues --- 0.08081 0.08179 0.10612 0.11779 0.12533 Eigenvalues --- 0.14165 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21017 0.21555 Eigenvalues --- 0.24945 0.25040 0.28060 0.29032 0.30756 Eigenvalues --- 0.31250 0.32018 0.32809 0.33168 0.34250 Eigenvalues --- 0.35546 0.35805 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37148 0.51983 0.58137 0.59461 Eigenvalues --- 0.93447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.89801049D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45632 -0.32924 -0.31809 0.19101 Iteration 1 RMS(Cart)= 0.00198888 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R3 2.73382 -0.00004 -0.00011 -0.00006 -0.00016 2.73366 R4 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R5 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R6 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R7 3.55383 0.00006 0.00013 0.00016 0.00029 3.55412 R8 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R9 2.53821 0.00002 -0.00004 0.00004 0.00000 2.53820 R10 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R11 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R12 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R13 2.52443 0.00001 0.00001 0.00003 0.00004 2.52446 R14 2.51880 0.00002 0.00001 -0.00001 0.00000 2.51879 R15 3.20711 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R16 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75203 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R20 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 A1 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A2 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A3 2.00637 0.00000 0.00007 0.00007 0.00014 2.00651 A4 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A5 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A6 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A7 1.93989 0.00002 0.00022 0.00024 0.00047 1.94036 A8 1.82052 0.00002 -0.00004 0.00017 0.00013 1.82066 A9 1.97884 -0.00001 0.00000 -0.00021 -0.00022 1.97862 A10 1.79976 -0.00004 -0.00028 -0.00053 -0.00081 1.79895 A11 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A12 1.92617 0.00001 0.00021 0.00012 0.00032 1.92650 A13 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A14 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A15 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A16 2.02682 -0.00001 0.00005 0.00003 0.00008 2.02690 A17 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A18 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A19 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A20 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A21 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A22 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A23 2.13637 0.00002 0.00010 0.00006 0.00016 2.13654 A24 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A25 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 A26 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A27 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A28 1.94639 0.00003 0.00038 0.00031 0.00069 1.94708 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A31 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A33 2.15881 0.00000 0.00003 0.00001 0.00005 2.15886 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 D1 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D2 2.25749 0.00000 -0.00023 -0.00022 -0.00046 2.25704 D3 1.09622 -0.00002 -0.00062 0.00010 -0.00052 1.09570 D4 -2.01675 -0.00001 -0.00033 -0.00019 -0.00052 -2.01727 D5 3.10994 -0.00001 -0.00052 0.00013 -0.00039 3.10956 D6 -0.00302 0.00000 -0.00022 -0.00016 -0.00039 -0.00341 D7 0.94551 -0.00001 0.00095 0.00059 0.00154 0.94705 D8 -2.18906 -0.00001 0.00130 0.00075 0.00205 -2.18700 D9 -1.09584 -0.00001 0.00084 0.00069 0.00153 -1.09432 D10 2.05278 -0.00001 0.00119 0.00085 0.00203 2.05481 D11 -3.07245 0.00000 0.00087 0.00061 0.00148 -3.07097 D12 0.07617 0.00000 0.00122 0.00077 0.00198 0.07816 D13 -0.92445 0.00001 0.00048 -0.00013 0.00035 -0.92410 D14 1.10991 0.00001 0.00014 -0.00018 -0.00004 1.10987 D15 -3.06559 0.00000 0.00031 -0.00018 0.00013 -3.06546 D16 0.88571 -0.00001 -0.00052 -0.00017 -0.00069 0.88501 D17 -2.29383 -0.00001 -0.00001 -0.00052 -0.00053 -2.29436 D18 -1.04246 0.00002 -0.00027 0.00024 -0.00003 -1.04249 D19 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D20 -3.13854 -0.00001 -0.00050 0.00011 -0.00039 -3.13893 D21 -0.03489 -0.00001 0.00002 -0.00024 -0.00022 -0.03511 D22 -0.79129 0.00000 0.00095 0.00084 0.00179 -0.78950 D23 2.36092 0.00001 0.00216 0.00106 0.00323 2.36415 D24 1.15017 0.00001 0.00085 0.00087 0.00172 1.15189 D25 -1.98080 0.00002 0.00207 0.00109 0.00316 -1.97764 D26 -3.04807 0.00000 0.00086 0.00077 0.00163 -3.04644 D27 0.10414 0.00001 0.00208 0.00099 0.00307 0.10721 D28 1.00847 0.00000 0.00015 -0.00020 -0.00005 1.00842 D29 -0.99644 -0.00003 -0.00025 -0.00049 -0.00074 -0.99718 D30 -1.01987 -0.00002 0.00003 -0.00032 -0.00030 -1.02016 D31 -3.02477 -0.00004 -0.00037 -0.00061 -0.00098 -3.02575 D32 3.13959 0.00000 0.00023 -0.00029 -0.00006 3.13953 D33 1.13469 -0.00002 -0.00017 -0.00057 -0.00075 1.13394 D34 -0.00209 0.00001 0.00046 -0.00024 0.00022 -0.00187 D35 -3.10289 0.00001 -0.00009 0.00013 0.00004 -3.10285 D36 3.10869 0.00000 0.00015 0.00007 0.00022 3.10891 D37 0.00789 0.00000 -0.00040 0.00045 0.00004 0.00793 D38 -0.10631 -0.00001 -0.00116 -0.00102 -0.00218 -0.10849 D39 3.02798 -0.00001 -0.00152 -0.00119 -0.00271 3.02527 D40 3.02437 -0.00002 -0.00241 -0.00125 -0.00366 3.02071 D41 -0.12452 -0.00002 -0.00277 -0.00141 -0.00419 -0.12871 D42 3.13132 -0.00002 -0.00051 -0.00081 -0.00131 3.13000 D43 -0.01849 0.00000 -0.00117 0.00036 -0.00081 -0.01931 D44 0.00167 -0.00001 0.00086 -0.00056 0.00030 0.00197 D45 3.13505 0.00001 0.00020 0.00060 0.00080 3.13585 D46 -0.00976 0.00000 -0.00063 0.00002 -0.00060 -0.01036 D47 3.13276 -0.00001 -0.00029 -0.00058 -0.00087 3.13189 D48 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13983 D49 -0.00081 -0.00001 0.00011 -0.00040 -0.00029 -0.00110 D50 -0.06909 0.00001 -0.00037 0.00023 -0.00014 -0.06923 D51 1.86602 0.00001 -0.00016 0.00020 0.00004 1.86606 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008474 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-2.812389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494008 -1.423787 -0.209422 2 6 0 0.301328 0.861238 0.850041 3 6 0 0.074125 -1.513670 1.184380 4 6 0 0.474047 -0.345660 1.713429 5 6 0 -1.101229 0.944982 0.305968 6 6 0 -1.590717 -0.356879 -0.215412 7 8 0 0.534979 -0.947716 -1.107847 8 16 0 1.329696 0.489408 -0.680144 9 8 0 2.686994 0.233393 -0.218572 10 6 0 -2.829646 -0.608137 -0.637920 11 1 0 -3.147123 -1.571513 -1.012868 12 1 0 -3.621283 0.128807 -0.642293 13 6 0 -1.799742 2.083628 0.293162 14 1 0 -2.802262 2.162706 -0.102737 15 1 0 -1.427094 3.019388 0.682313 16 1 0 -0.793624 -2.392681 -0.655671 17 1 0 0.153252 -2.480860 1.658236 18 1 0 0.936186 -0.225540 2.686362 19 1 0 0.646975 1.795106 1.328231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641280 0.000000 3 C 1.507825 2.409065 0.000000 4 C 2.407663 1.493946 1.343160 0.000000 5 C 2.499082 1.506716 2.863221 2.475519 0.000000 6 C 1.530065 2.489746 2.463591 2.825562 1.485354 7 O 1.446591 2.675861 2.405617 2.885443 2.873735 8 S 2.684733 1.880761 3.010852 2.675568 2.662584 9 O 3.586796 2.688406 3.442033 2.994172 3.890004 10 C 2.510797 3.765115 3.545793 4.063511 2.508093 11 H 2.776035 4.613082 3.899703 4.695559 3.501108 12 H 3.518207 4.260328 4.437399 4.748291 2.813542 13 C 3.776175 2.493761 4.152855 3.617832 1.335889 14 H 4.266421 3.497695 4.842108 4.508276 2.131526 15 H 4.626840 2.770052 4.801495 4.000136 2.133304 16 H 1.108000 3.748877 2.216175 3.377857 3.487028 17 H 2.241538 3.441616 1.079933 2.159869 3.890853 18 H 3.444825 2.226255 2.158328 1.083791 3.344766 19 H 3.745330 1.104648 3.361079 2.182009 2.196349 6 7 8 9 10 6 C 0.000000 7 O 2.379940 0.000000 8 S 3.075872 1.697006 0.000000 9 O 4.318245 2.610937 1.456314 0.000000 10 C 1.332888 3.414213 4.301920 5.596190 0.000000 11 H 2.129242 3.735776 4.939636 6.158369 1.081420 12 H 2.131037 4.318583 4.964238 6.323357 1.081571 13 C 2.501683 4.074653 3.644481 4.880168 3.028732 14 H 2.798007 4.671418 4.495152 5.819587 2.822188 15 H 3.497408 4.774130 3.982082 5.049662 4.107202 16 H 2.230174 2.014343 3.579878 4.382011 2.707452 17 H 3.326150 3.185508 3.959107 4.160460 4.204414 18 H 3.850037 3.883108 3.464010 3.422659 5.037730 19 H 3.467152 3.670162 2.490888 2.998871 4.661354 11 12 13 14 15 11 H 0.000000 12 H 1.803675 0.000000 13 C 4.108675 2.830974 0.000000 14 H 3.858971 2.258022 1.080757 0.000000 15 H 5.187341 3.863225 1.079792 1.800359 0.000000 16 H 2.518107 3.788633 4.685072 5.009183 5.610881 17 H 4.342140 5.133216 5.148996 5.779168 5.805398 18 H 5.671804 5.654736 4.306387 5.240113 4.486744 19 H 5.586595 4.987740 2.672271 3.752336 2.493559 16 17 18 19 16 H 0.000000 17 H 2.501702 0.000000 18 H 4.342572 2.599326 0.000000 19 H 4.852706 4.317007 2.451770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.401332 -1.457391 -0.054526 2 6 0 0.334315 0.960694 0.712319 3 6 0 0.171778 -1.360352 1.336756 4 6 0 0.541167 -0.126038 1.716360 5 6 0 -1.071065 0.939834 0.169486 6 6 0 -1.526370 -0.428699 -0.185610 7 8 0 0.612684 -1.068192 -1.009995 8 16 0 1.369279 0.431107 -0.766074 9 8 0 2.733890 0.269730 -0.283739 10 6 0 -2.758924 -0.762646 -0.567552 11 1 0 -3.051099 -1.772839 -0.819769 12 1 0 -3.570116 -0.053030 -0.658149 13 6 0 -1.799996 2.049399 0.020735 14 1 0 -2.805064 2.052695 -0.376583 15 1 0 -1.451898 3.035399 0.290145 16 1 0 -0.675647 -2.481342 -0.376920 17 1 0 0.277848 -2.259590 1.925293 18 1 0 1.001835 0.124847 2.664750 19 1 0 0.655649 1.955038 1.070469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654088 0.9799937 0.8638260 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281012253 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001101 0.000001 0.000366 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340880402593E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9990 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 -0.000017890 0.000017112 0.000000263 2 6 -0.000003112 -0.000022062 0.000066602 3 6 0.000007043 -0.000015366 0.000002927 4 6 -0.000005404 0.000031865 -0.000013756 5 6 0.000006692 0.000014449 -0.000030496 6 6 0.000002229 -0.000010161 0.000000047 7 8 0.000028330 0.000016597 0.000012354 8 16 0.000009667 -0.000033542 -0.000033853 9 8 -0.000027162 0.000019088 -0.000007674 10 6 -0.000006957 -0.000005102 0.000007209 11 1 0.000000214 0.000000696 -0.000004816 12 1 -0.000001331 0.000002100 -0.000002672 13 6 0.000009050 -0.000007600 -0.000007735 14 1 -0.000000412 -0.000000783 0.000001273 15 1 -0.000000636 -0.000002504 0.000004234 16 1 -0.000007566 0.000001149 -0.000000922 17 1 -0.000001921 0.000000580 0.000000790 18 1 0.000008391 -0.000001867 0.000002376 19 1 0.000000776 -0.000004648 0.000003851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066602 RMS 0.000015499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031103 RMS 0.000007678 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.61D-07 DEPred=-2.81D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03577 0.04943 0.05122 0.05357 0.06864 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12303 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17900 0.20813 0.21303 Eigenvalues --- 0.24961 0.25044 0.28103 0.28825 0.30717 Eigenvalues --- 0.31338 0.32051 0.32816 0.33168 0.34145 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51969 0.58226 0.59399 Eigenvalues --- 0.94183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.80211306D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28773 -0.25652 -0.13385 0.11826 -0.01561 Iteration 1 RMS(Cart)= 0.00036658 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R3 2.73366 0.00001 -0.00006 0.00007 0.00002 2.73368 R4 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R5 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R6 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R7 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R8 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R9 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R10 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R11 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R12 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R13 2.52446 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R14 2.51879 0.00001 -0.00001 0.00002 0.00001 2.51881 R15 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R16 2.75203 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R20 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 A1 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A2 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A3 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A4 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A5 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A6 1.80287 0.00000 0.00000 0.00003 0.00003 1.80290 A7 1.94036 0.00001 0.00010 0.00011 0.00020 1.94056 A8 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A9 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A10 1.79895 -0.00002 -0.00034 -0.00013 -0.00048 1.79848 A11 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A12 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A13 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A14 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A15 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A16 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A17 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A18 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A19 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A20 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A21 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A22 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A23 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A24 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A25 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A26 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A27 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A28 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A31 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A32 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A33 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A34 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 D1 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D2 2.25704 0.00000 -0.00008 0.00007 -0.00002 2.25702 D3 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D4 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D5 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D6 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D7 0.94705 0.00000 0.00001 0.00013 0.00014 0.94720 D8 -2.18700 0.00000 -0.00017 0.00029 0.00012 -2.18689 D9 -1.09432 0.00000 0.00007 0.00013 0.00019 -1.09412 D10 2.05481 0.00000 -0.00012 0.00029 0.00017 2.05498 D11 -3.07097 0.00000 0.00007 0.00007 0.00015 -3.07082 D12 0.07816 0.00000 -0.00012 0.00023 0.00012 0.07828 D13 -0.92410 -0.00001 -0.00041 -0.00019 -0.00061 -0.92470 D14 1.10987 0.00000 -0.00042 -0.00015 -0.00057 1.10931 D15 -3.06546 -0.00001 -0.00040 -0.00019 -0.00059 -3.06605 D16 0.88501 -0.00001 -0.00015 -0.00020 -0.00035 0.88466 D17 -2.29436 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D18 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D19 2.06133 0.00000 0.00011 -0.00012 -0.00002 2.06131 D20 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13907 D21 -0.03511 0.00000 -0.00007 -0.00011 -0.00018 -0.03529 D22 -0.78950 0.00001 0.00017 0.00021 0.00038 -0.78912 D23 2.36415 0.00000 0.00034 0.00011 0.00045 2.36460 D24 1.15189 0.00001 0.00025 0.00018 0.00043 1.15232 D25 -1.97764 0.00001 0.00043 0.00008 0.00050 -1.97714 D26 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D27 0.10721 0.00000 0.00034 -0.00002 0.00032 0.10753 D28 1.00842 0.00000 -0.00043 -0.00009 -0.00052 1.00790 D29 -0.99718 -0.00001 -0.00070 -0.00009 -0.00078 -0.99796 D30 -1.02016 -0.00001 -0.00047 -0.00016 -0.00063 -1.02079 D31 -3.02575 -0.00001 -0.00074 -0.00015 -0.00089 -3.02664 D32 3.13953 0.00000 -0.00038 -0.00008 -0.00046 3.13908 D33 1.13394 -0.00001 -0.00065 -0.00007 -0.00072 1.13322 D34 -0.00187 0.00000 0.00007 0.00015 0.00022 -0.00165 D35 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D36 3.10891 0.00000 0.00017 -0.00005 0.00012 3.10904 D37 0.00793 0.00000 0.00017 -0.00001 0.00016 0.00809 D38 -0.10849 -0.00001 -0.00010 -0.00019 -0.00029 -0.10878 D39 3.02527 -0.00001 0.00009 -0.00036 -0.00026 3.02501 D40 3.02071 0.00000 -0.00028 -0.00009 -0.00037 3.02034 D41 -0.12871 0.00000 -0.00009 -0.00025 -0.00034 -0.12905 D42 3.13000 0.00000 -0.00011 0.00008 -0.00003 3.12998 D43 -0.01931 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D44 0.00197 0.00000 0.00008 -0.00003 0.00006 0.00203 D45 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D46 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D47 3.13189 0.00000 -0.00007 0.00010 0.00003 3.13192 D48 3.13983 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D49 -0.00110 0.00000 -0.00028 0.00029 0.00000 -0.00110 D50 -0.06923 0.00001 0.00056 0.00020 0.00076 -0.06847 D51 1.86606 0.00000 0.00067 0.00011 0.00078 1.86684 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-4.565517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494060 -1.423855 -0.209323 2 6 0 0.301256 0.861069 0.850368 3 6 0 0.074026 -1.513867 1.184492 4 6 0 0.474063 -0.345896 1.713558 5 6 0 -1.101178 0.944928 0.305991 6 6 0 -1.590750 -0.356938 -0.215318 7 8 0 0.535080 -0.947795 -1.107592 8 16 0 1.329293 0.489651 -0.680247 9 8 0 2.686917 0.234630 -0.219146 10 6 0 -2.829709 -0.608156 -0.637786 11 1 0 -3.147199 -1.571478 -1.012863 12 1 0 -3.621311 0.128834 -0.642176 13 6 0 -1.799498 2.083674 0.292805 14 1 0 -2.801915 2.162836 -0.103340 15 1 0 -1.426849 3.019402 0.682024 16 1 0 -0.793722 -2.392694 -0.655658 17 1 0 0.153107 -2.481087 1.658294 18 1 0 0.936403 -0.225889 2.686421 19 1 0 0.646900 1.794844 1.328731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641278 0.000000 3 C 1.507828 2.409064 0.000000 4 C 2.407639 1.493895 1.343166 0.000000 5 C 2.499055 1.506719 2.863310 2.475653 0.000000 6 C 1.530058 2.489762 2.463622 2.825621 1.485362 7 O 1.446599 2.675868 2.405548 2.885289 2.873666 8 S 2.684752 1.880849 3.011151 2.675792 2.662166 9 O 3.587378 2.688431 3.443057 2.994842 3.889724 10 C 2.510817 3.765125 3.545798 4.063558 2.508108 11 H 2.776080 4.613107 3.899742 4.695632 3.501126 12 H 3.518225 4.260328 4.437421 4.748362 2.813557 13 C 3.776118 2.493754 4.153011 3.618070 1.335877 14 H 4.266355 3.497689 4.842282 4.508535 2.131515 15 H 4.626784 2.770034 4.801628 4.000345 2.133285 16 H 1.107998 3.748875 2.216185 3.377846 3.486979 17 H 2.241552 3.441612 1.079933 2.159885 3.890955 18 H 3.444805 2.226202 2.158326 1.083800 3.344996 19 H 3.745320 1.104643 3.361035 2.181910 2.196390 6 7 8 9 10 6 C 0.000000 7 O 2.380004 0.000000 8 S 3.075634 1.696953 0.000000 9 O 4.318380 2.611105 1.456295 0.000000 10 C 1.332895 3.414363 4.301660 5.596312 0.000000 11 H 2.129253 3.735925 4.939420 6.158646 1.081421 12 H 2.131047 4.318719 4.963882 6.323282 1.081577 13 C 2.501670 4.074453 3.643771 4.879444 3.028743 14 H 2.797985 4.671197 4.494357 5.818819 2.822198 15 H 3.497393 4.773944 3.981424 5.048775 4.107200 16 H 2.230124 2.014372 3.579904 4.382719 2.707422 17 H 3.326179 3.185438 3.959479 4.161741 4.204408 18 H 3.850164 3.882879 3.464219 3.423258 5.037864 19 H 3.467179 3.670182 2.491020 2.998642 4.661373 11 12 13 14 15 11 H 0.000000 12 H 1.803677 0.000000 13 C 4.108674 2.831006 0.000000 14 H 3.858957 2.258079 1.080758 0.000000 15 H 5.187333 3.863232 1.079790 1.800364 0.000000 16 H 2.518104 3.788607 4.684980 5.009066 5.610795 17 H 4.342176 5.133233 5.149201 5.779405 5.805579 18 H 5.671959 5.654922 4.306812 5.240591 4.487146 19 H 5.586624 4.987754 2.672345 3.752408 2.493633 16 17 18 19 16 H 0.000000 17 H 2.501734 0.000000 18 H 4.342565 2.599330 0.000000 19 H 4.852696 4.316946 2.451631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.401732 -1.457390 -0.055163 2 6 0 0.334553 0.960018 0.713196 3 6 0 0.171279 -1.361353 1.336232 4 6 0 0.541118 -0.127374 1.716508 5 6 0 -1.070681 0.939923 0.169950 6 6 0 -1.526445 -0.428297 -0.185798 7 8 0 0.612609 -1.067987 -1.010217 8 16 0 1.369111 0.431231 -0.765880 9 8 0 2.733943 0.270151 -0.284134 10 6 0 -2.759102 -0.761648 -0.567950 11 1 0 -3.051571 -1.771591 -0.820834 12 1 0 -3.570050 -0.051707 -0.658258 13 6 0 -1.799091 2.049831 0.021329 14 1 0 -2.804034 2.053677 -0.376304 15 1 0 -1.450721 3.035570 0.291333 16 1 0 -0.676371 -2.481055 -0.378187 17 1 0 0.277007 -2.260959 1.924268 18 1 0 1.002005 0.122781 2.664996 19 1 0 0.656153 1.954015 1.072053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800489 0.8638628 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264858053 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000253 -0.000001 0.000105 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.340880981028E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 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 -0.000018724 0.000011449 0.000011608 2 6 -0.000003496 -0.000006575 0.000028104 3 6 0.000010164 -0.000009671 -0.000004483 4 6 -0.000005663 0.000017645 -0.000012612 5 6 -0.000000521 -0.000004594 -0.000005985 6 6 0.000001594 -0.000003706 -0.000004673 7 8 0.000016863 0.000001916 -0.000000962 8 16 0.000019165 -0.000014655 -0.000003559 9 8 -0.000022539 0.000004386 -0.000007158 10 6 0.000006043 0.000001851 -0.000003669 11 1 -0.000000793 -0.000000890 0.000003264 12 1 0.000000242 -0.000000728 0.000001820 13 6 -0.000006156 0.000001765 0.000004941 14 1 0.000000929 0.000001168 -0.000002368 15 1 0.000001401 0.000001893 -0.000000716 16 1 -0.000001460 -0.000000642 -0.000002683 17 1 -0.000000693 0.000002404 -0.000000752 18 1 0.000003202 -0.000002452 0.000002337 19 1 0.000000444 -0.000000563 -0.000002453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028104 RMS 0.000008306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024047 RMS 0.000003801 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.78D-08 DEPred=-4.57D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.77D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02000 0.02103 0.02918 0.02965 0.03057 Eigenvalues --- 0.03793 0.04963 0.05106 0.05403 0.06868 Eigenvalues --- 0.07890 0.08241 0.10570 0.11799 0.12307 Eigenvalues --- 0.14188 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17803 0.20511 0.21315 Eigenvalues --- 0.24975 0.25050 0.28106 0.28681 0.30405 Eigenvalues --- 0.31436 0.32163 0.32817 0.33167 0.33898 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37452 0.51876 0.58404 0.59594 Eigenvalues --- 0.93861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.98765382D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11403 -0.08273 -0.07385 0.04174 0.00081 Iteration 1 RMS(Cart)= 0.00006824 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R3 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R4 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R5 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R6 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R7 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R8 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R9 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R10 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R11 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R12 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R15 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R16 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R20 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 A1 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A2 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A3 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A4 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A5 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A6 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A7 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A8 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A9 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A10 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A11 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A12 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A13 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A14 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A15 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A16 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A17 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A18 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A19 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A20 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A21 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A22 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A23 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A24 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A25 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A26 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A27 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A28 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A33 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D2 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D3 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D4 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D5 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D6 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D7 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D8 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D9 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D10 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D11 -3.07082 0.00000 -0.00005 0.00003 -0.00001 -3.07084 D12 0.07828 0.00000 -0.00006 0.00012 0.00005 0.07833 D13 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D14 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D15 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D16 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D17 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D18 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D19 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D20 -3.13907 0.00000 -0.00002 0.00006 0.00003 -3.13904 D21 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D22 -0.78912 0.00000 -0.00002 0.00006 0.00004 -0.78908 D23 2.36460 0.00000 -0.00001 0.00008 0.00006 2.36467 D24 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D25 -1.97714 0.00000 0.00001 0.00003 0.00004 -1.97710 D26 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D27 0.10753 0.00000 -0.00002 0.00001 -0.00001 0.10752 D28 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00778 D29 -0.99796 0.00000 -0.00014 -0.00002 -0.00016 -0.99812 D30 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D31 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D32 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D33 1.13322 0.00000 -0.00013 -0.00001 -0.00014 1.13308 D34 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D35 -3.10259 0.00000 0.00005 0.00000 0.00006 -3.10254 D36 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D37 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D38 -0.10878 0.00000 0.00006 -0.00005 0.00001 -0.10877 D39 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D40 3.02034 0.00000 0.00005 -0.00007 -0.00001 3.02033 D41 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D42 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D43 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D44 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D45 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D46 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D47 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D48 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D49 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00017 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.881490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5301 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4466 -DE/DX = 0.0 ! ! R4 R(1,16) 1.108 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4939 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5067 -DE/DX = 0.0 ! ! R7 R(2,8) 1.8808 -DE/DX = 0.0 ! ! R8 R(2,19) 1.1046 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3432 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0799 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4854 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3359 -DE/DX = 0.0 ! ! R14 R(6,10) 1.3329 -DE/DX = 0.0 ! ! R15 R(7,8) 1.697 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4563 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0814 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0798 -DE/DX = 0.0 ! ! A1 A(3,1,6) 108.3786 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.0027 -DE/DX = 0.0 ! ! A3 A(3,1,16) 114.9652 -DE/DX = 0.0 ! ! A4 A(6,1,7) 106.1416 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.475 -DE/DX = 0.0 ! ! A6 A(7,1,16) 103.2986 -DE/DX = 0.0 ! ! A7 A(4,2,5) 111.1862 -DE/DX = 0.0 ! ! A8 A(4,2,8) 104.3265 -DE/DX = 0.0 ! ! A9 A(4,2,19) 113.3624 -DE/DX = 0.0 ! ! A10 A(5,2,8) 103.0452 -DE/DX = 0.0 ! ! A11 A(5,2,19) 113.6192 -DE/DX = 0.0 ! ! A12 A(8,2,19) 110.3841 -DE/DX = 0.0 ! ! A13 A(1,3,4) 115.1134 -DE/DX = 0.0 ! ! A14 A(1,3,17) 119.1182 -DE/DX = 0.0 ! ! A15 A(4,3,17) 125.7454 -DE/DX = 0.0 ! ! A16 A(2,4,3) 116.1358 -DE/DX = 0.0 ! ! A17 A(2,4,18) 118.5909 -DE/DX = 0.0 ! ! A18 A(3,4,18) 125.2338 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.6318 -DE/DX = 0.0 ! ! A20 A(2,5,13) 122.5185 -DE/DX = 0.0 ! ! A21 A(6,5,13) 124.8457 -DE/DX = 0.0 ! ! A22 A(1,6,5) 111.9343 -DE/DX = 0.0 ! ! A23 A(1,6,10) 122.4163 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.6478 -DE/DX = 0.0 ! ! A25 A(1,7,8) 117.0874 -DE/DX = 0.0 ! ! A26 A(2,8,7) 96.6843 -DE/DX = 0.0 ! ! A27 A(2,8,9) 106.6462 -DE/DX = 0.0 ! ! A28 A(7,8,9) 111.5746 -DE/DX = 0.0 ! ! A29 A(6,10,11) 123.4164 -DE/DX = 0.0 ! ! A30 A(6,10,12) 123.5851 -DE/DX = 0.0 ! ! A31 A(11,10,12) 112.9984 -DE/DX = 0.0 ! ! A32 A(5,13,14) 123.4292 -DE/DX = 0.0 ! ! A33 A(5,13,15) 123.6929 -DE/DX = 0.0 ! ! A34 A(14,13,15) 112.8765 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -52.3276 -DE/DX = 0.0 ! ! D2 D(6,1,3,17) 129.3176 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 62.776 -DE/DX = 0.0 ! ! D4 D(7,1,3,17) -115.5788 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 178.1604 -DE/DX = 0.0 ! ! D6 D(16,1,3,17) -0.1944 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 54.2704 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -125.2994 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -62.6885 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 117.7417 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) -175.9453 -DE/DX = 0.0 ! ! D12 D(16,1,6,10) 4.4849 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -52.9816 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) 63.5585 -DE/DX = 0.0 ! ! D15 D(16,1,7,8) -175.6716 -DE/DX = 0.0 ! ! D16 D(5,2,4,3) 50.6873 -DE/DX = 0.0 ! ! D17 D(5,2,4,18) -131.4792 -DE/DX = 0.0 ! ! D18 D(8,2,4,3) -59.729 -DE/DX = 0.0 ! ! D19 D(8,2,4,18) 118.1045 -DE/DX = 0.0 ! ! D20 D(19,2,4,3) -179.8557 -DE/DX = 0.0 ! ! D21 D(19,2,4,18) -2.0222 -DE/DX = 0.0 ! ! D22 D(4,2,5,6) -45.2133 -DE/DX = 0.0 ! ! D23 D(4,2,5,13) 135.4818 -DE/DX = 0.0 ! ! D24 D(8,2,5,6) 66.0232 -DE/DX = 0.0 ! ! D25 D(8,2,5,13) -113.2816 -DE/DX = 0.0 ! ! D26 D(19,2,5,6) -174.5344 -DE/DX = 0.0 ! ! D27 D(19,2,5,13) 6.1607 -DE/DX = 0.0 ! ! D28 D(4,2,8,7) 57.7481 -DE/DX = 0.0 ! ! D29 D(4,2,8,9) -57.1789 -DE/DX = 0.0 ! ! D30 D(5,2,8,7) -58.4868 -DE/DX = 0.0 ! ! D31 D(5,2,8,9) -173.4138 -DE/DX = 0.0 ! ! D32 D(19,2,8,7) 179.8558 -DE/DX = 0.0 ! ! D33 D(19,2,8,9) 64.9288 -DE/DX = 0.0 ! ! D34 D(1,3,4,2) -0.0943 -DE/DX = 0.0 ! ! D35 D(1,3,4,18) -177.7653 -DE/DX = 0.0 ! ! D36 D(17,3,4,2) 178.1348 -DE/DX = 0.0 ! ! D37 D(17,3,4,18) 0.4638 -DE/DX = 0.0 ! ! D38 D(2,5,6,1) -6.2328 -DE/DX = 0.0 ! ! D39 D(2,5,6,10) 173.3202 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) 173.0529 -DE/DX = 0.0 ! ! D41 D(13,5,6,10) -7.394 -DE/DX = 0.0 ! ! D42 D(2,5,13,14) 179.3344 -DE/DX = 0.0 ! ! D43 D(2,5,13,15) -1.1193 -DE/DX = 0.0 ! ! D44 D(6,5,13,14) 0.1162 -DE/DX = 0.0 ! ! D45 D(6,5,13,15) 179.6625 -DE/DX = 0.0 ! ! D46 D(1,6,10,11) -0.6043 -DE/DX = 0.0 ! ! D47 D(1,6,10,12) 179.446 -DE/DX = 0.0 ! ! D48 D(5,6,10,11) 179.8869 -DE/DX = 0.0 ! ! D49 D(5,6,10,12) -0.0629 -DE/DX = 0.0 ! ! D50 D(1,7,8,2) -3.9228 -DE/DX = 0.0 ! ! D51 D(1,7,8,9) 106.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494060 -1.423855 -0.209323 2 6 0 0.301256 0.861069 0.850368 3 6 0 0.074026 -1.513867 1.184492 4 6 0 0.474063 -0.345896 1.713558 5 6 0 -1.101178 0.944928 0.305991 6 6 0 -1.590750 -0.356938 -0.215318 7 8 0 0.535080 -0.947795 -1.107592 8 16 0 1.329293 0.489651 -0.680247 9 8 0 2.686917 0.234630 -0.219146 10 6 0 -2.829709 -0.608156 -0.637786 11 1 0 -3.147199 -1.571478 -1.012863 12 1 0 -3.621311 0.128834 -0.642176 13 6 0 -1.799498 2.083674 0.292805 14 1 0 -2.801915 2.162836 -0.103340 15 1 0 -1.426849 3.019402 0.682024 16 1 0 -0.793722 -2.392694 -0.655658 17 1 0 0.153107 -2.481087 1.658294 18 1 0 0.936403 -0.225889 2.686421 19 1 0 0.646900 1.794844 1.328731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641278 0.000000 3 C 1.507828 2.409064 0.000000 4 C 2.407639 1.493895 1.343166 0.000000 5 C 2.499055 1.506719 2.863310 2.475653 0.000000 6 C 1.530058 2.489762 2.463622 2.825621 1.485362 7 O 1.446599 2.675868 2.405548 2.885289 2.873666 8 S 2.684752 1.880849 3.011151 2.675792 2.662166 9 O 3.587378 2.688431 3.443057 2.994842 3.889724 10 C 2.510817 3.765125 3.545798 4.063558 2.508108 11 H 2.776080 4.613107 3.899742 4.695632 3.501126 12 H 3.518225 4.260328 4.437421 4.748362 2.813557 13 C 3.776118 2.493754 4.153011 3.618070 1.335877 14 H 4.266355 3.497689 4.842282 4.508535 2.131515 15 H 4.626784 2.770034 4.801628 4.000345 2.133285 16 H 1.107998 3.748875 2.216185 3.377846 3.486979 17 H 2.241552 3.441612 1.079933 2.159885 3.890955 18 H 3.444805 2.226202 2.158326 1.083800 3.344996 19 H 3.745320 1.104643 3.361035 2.181910 2.196390 6 7 8 9 10 6 C 0.000000 7 O 2.380004 0.000000 8 S 3.075634 1.696953 0.000000 9 O 4.318380 2.611105 1.456295 0.000000 10 C 1.332895 3.414363 4.301660 5.596312 0.000000 11 H 2.129253 3.735925 4.939420 6.158646 1.081421 12 H 2.131047 4.318719 4.963882 6.323282 1.081577 13 C 2.501670 4.074453 3.643771 4.879444 3.028743 14 H 2.797985 4.671197 4.494357 5.818819 2.822198 15 H 3.497393 4.773944 3.981424 5.048775 4.107200 16 H 2.230124 2.014372 3.579904 4.382719 2.707422 17 H 3.326179 3.185438 3.959479 4.161741 4.204408 18 H 3.850164 3.882879 3.464219 3.423258 5.037864 19 H 3.467179 3.670182 2.491020 2.998642 4.661373 11 12 13 14 15 11 H 0.000000 12 H 1.803677 0.000000 13 C 4.108674 2.831006 0.000000 14 H 3.858957 2.258079 1.080758 0.000000 15 H 5.187333 3.863232 1.079790 1.800364 0.000000 16 H 2.518104 3.788607 4.684980 5.009066 5.610795 17 H 4.342176 5.133233 5.149201 5.779405 5.805579 18 H 5.671959 5.654922 4.306812 5.240591 4.487146 19 H 5.586624 4.987754 2.672345 3.752408 2.493633 16 17 18 19 16 H 0.000000 17 H 2.501734 0.000000 18 H 4.342565 2.599330 0.000000 19 H 4.852696 4.316946 2.451631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.401732 -1.457390 -0.055163 2 6 0 0.334553 0.960018 0.713196 3 6 0 0.171279 -1.361353 1.336232 4 6 0 0.541118 -0.127374 1.716508 5 6 0 -1.070681 0.939923 0.169950 6 6 0 -1.526445 -0.428297 -0.185798 7 8 0 0.612609 -1.067987 -1.010217 8 16 0 1.369111 0.431231 -0.765880 9 8 0 2.733943 0.270151 -0.284134 10 6 0 -2.759102 -0.761648 -0.567950 11 1 0 -3.051571 -1.771591 -0.820834 12 1 0 -3.570050 -0.051707 -0.658258 13 6 0 -1.799091 2.049831 0.021329 14 1 0 -2.804034 2.053677 -0.376304 15 1 0 -1.450721 3.035570 0.291333 16 1 0 -0.676371 -2.481055 -0.378187 17 1 0 0.277007 -2.260959 1.924268 18 1 0 1.002005 0.122781 2.664996 19 1 0 0.656153 1.954015 1.072053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800489 0.8638628 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 2 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 3 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 4 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 10 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 11 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 12 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 13 4 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 14 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 15 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 16 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 17 5 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 18 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 19 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 20 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 21 6 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 22 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 23 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 24 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 25 7 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 26 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 27 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 28 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01496 29 8 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 30 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 31 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 32 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 33 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 34 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 35 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 36 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 37 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 38 9 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 39 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 40 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 41 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 42 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 43 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 44 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 45 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 46 11 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 47 12 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 48 13 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 49 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 50 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 51 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 52 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 53 15 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 54 16 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 55 17 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 56 18 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 57 19 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 2 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 3 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 4 1PZ 0.05293 0.04191 0.22029 -0.08915 0.13363 5 2 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 6 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 10 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 11 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 12 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 13 4 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 14 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 15 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 16 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 17 5 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 18 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 19 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 20 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 21 6 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 22 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 23 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 24 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 25 7 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 26 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 27 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 28 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 29 8 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 30 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 31 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 32 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 33 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 34 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 35 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 36 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 37 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 38 9 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 39 1PX 0.01297 0.00863 -0.08991 0.11358 0.08424 40 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00530 41 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 42 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 43 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 44 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 45 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 46 11 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 47 12 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 48 13 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 49 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 50 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 51 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 52 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 53 15 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 54 16 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 55 17 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 56 18 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 57 19 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.00126 -0.01551 -0.11531 0.14878 -0.06308 2 1PX -0.25006 -0.19379 0.13711 0.00345 0.13983 3 1PY -0.17610 0.15806 0.02748 -0.27358 -0.03255 4 1PZ -0.03733 0.22180 0.12650 0.24241 0.03648 5 2 C 1S 0.04940 0.08060 0.19597 -0.00045 -0.02596 6 1PX -0.01598 -0.17586 0.24391 0.01974 0.00421 7 1PY 0.29225 -0.02258 0.11277 -0.09261 -0.05147 8 1PZ 0.04988 0.10076 0.06243 0.31693 0.05829 9 3 C 1S 0.08083 0.02115 0.14424 -0.08260 0.01878 10 1PX -0.01899 -0.14121 -0.00184 -0.15213 0.05471 11 1PY -0.25495 0.08226 -0.20257 -0.09705 0.26860 12 1PZ 0.24355 -0.09894 -0.04169 -0.27687 -0.13513 13 4 C 1S 0.00902 -0.06714 -0.14924 0.06423 0.01159 14 1PX 0.06431 -0.16360 0.00822 0.01538 -0.09715 15 1PY 0.02439 0.03269 0.06276 0.32752 -0.13338 16 1PZ 0.28172 -0.16036 -0.17328 -0.02150 -0.27057 17 5 C 1S 0.03329 -0.10628 -0.17836 0.05524 -0.01196 18 1PX 0.01970 0.18517 -0.07084 -0.20637 -0.07847 19 1PY 0.11676 0.02050 -0.18751 -0.01655 0.23574 20 1PZ 0.02924 0.15171 -0.04175 0.07822 0.08283 21 6 C 1S 0.14629 0.03717 0.15426 -0.07452 0.02422 22 1PX -0.08621 0.07304 -0.19184 -0.06748 -0.32712 23 1PY -0.15600 -0.23892 0.13163 0.10550 -0.12320 24 1PZ -0.03770 0.07762 -0.00158 0.14011 -0.04698 25 7 O 1S 0.14381 0.06245 0.09026 0.00957 0.03555 26 1PX 0.12901 0.23500 0.06246 0.33731 0.08871 27 1PY 0.02797 0.27167 -0.08172 0.01511 -0.21998 28 1PZ -0.26955 -0.14058 0.02529 -0.01771 0.09489 29 8 S 1S 0.06061 -0.17636 -0.11822 -0.01153 -0.01947 30 1PX 0.04082 -0.05582 -0.04510 0.10706 0.14837 31 1PY -0.01359 -0.23158 0.05834 -0.23102 0.01211 32 1PZ -0.13332 -0.12975 0.13752 -0.10400 0.06192 33 1D 0 -0.01130 -0.02151 0.02217 -0.01222 0.00333 34 1D+1 0.01378 0.00061 -0.01155 0.01213 0.00841 35 1D-1 0.02064 0.01052 0.01220 -0.00752 -0.01559 36 1D+2 -0.00897 -0.03301 -0.02009 -0.02770 0.01296 37 1D-2 -0.00077 0.02297 -0.00267 -0.00113 -0.01943 38 9 O 1S -0.03708 0.22996 0.08771 -0.08801 -0.15129 39 1PX -0.01614 0.20700 0.08590 -0.06663 -0.18642 40 1PY 0.00528 -0.13543 0.02606 -0.13329 0.02426 41 1PZ -0.07670 0.00779 0.12815 -0.09247 -0.04945 42 10 C 1S -0.10069 0.01948 -0.06204 -0.01612 0.00052 43 1PX 0.30207 0.03516 0.20735 -0.11157 0.36049 44 1PY -0.06320 -0.18003 0.28934 0.10667 -0.01682 45 1PZ 0.07509 0.02291 0.11618 0.05775 0.12419 46 11 H 1S -0.07566 0.10240 -0.26616 -0.05697 -0.08301 47 12 H 1S -0.22995 -0.08175 -0.01237 0.09281 -0.21520 48 13 C 1S -0.04496 0.08481 0.02515 -0.02955 -0.00249 49 1PX 0.16133 0.00329 -0.26620 -0.08169 0.26337 50 1PY -0.03420 0.27755 0.13831 -0.23083 -0.07131 51 1PZ 0.06160 0.07001 -0.08254 0.01780 0.13994 52 14 H 1S -0.13950 0.02441 0.19692 0.03148 -0.21421 53 15 H 1S 0.00294 0.21477 0.03504 -0.16851 0.03125 54 16 H 1S 0.15531 -0.11012 -0.12872 0.19687 -0.04781 55 17 H 1S 0.25732 -0.07537 0.16994 -0.09517 -0.19149 56 18 H 1S 0.18451 -0.16344 -0.16273 0.07913 -0.21232 57 19 H 1S 0.19899 0.01717 0.22274 0.00942 -0.03234 16 17 18 19 20 O O O O O Eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 1 1 C 1S 0.04487 0.05498 -0.00848 0.11904 0.00550 2 1PX 0.07221 0.19136 -0.02774 -0.14920 -0.07516 3 1PY 0.10145 0.27201 0.32574 -0.08024 0.03180 4 1PZ 0.06560 0.09070 0.09218 -0.00021 0.24266 5 2 C 1S -0.04104 -0.09106 0.00859 -0.00475 -0.10060 6 1PX 0.23258 -0.07819 0.15581 0.06459 0.21643 7 1PY 0.07117 0.25051 0.30696 0.21295 -0.09222 8 1PZ -0.05093 0.11554 0.20056 -0.07024 -0.07494 9 3 C 1S -0.01420 -0.00061 0.08148 0.00271 0.00249 10 1PX 0.06798 -0.04621 -0.08788 -0.03923 -0.12826 11 1PY -0.05120 -0.07553 0.09136 0.33315 -0.02265 12 1PZ -0.11621 -0.12069 -0.03702 -0.04142 -0.16395 13 4 C 1S 0.00373 -0.02070 -0.05596 0.03257 0.01583 14 1PX 0.19481 0.07464 -0.08551 -0.09169 0.08925 15 1PY 0.02257 0.06088 -0.05584 -0.23792 0.07837 16 1PZ 0.07332 0.26038 -0.03360 -0.01377 0.06835 17 5 C 1S -0.00616 -0.03107 -0.02991 -0.07497 0.01061 18 1PX -0.16489 0.03407 -0.21751 -0.00907 -0.15001 19 1PY 0.24029 -0.01973 0.06196 0.15923 -0.05098 20 1PZ -0.15033 0.07489 -0.00559 -0.05584 -0.04937 21 6 C 1S -0.02436 0.07103 0.01655 -0.04710 0.04956 22 1PX -0.04756 0.02483 0.18457 -0.02953 0.08274 23 1PY -0.09348 0.04163 -0.09299 -0.07163 0.05463 24 1PZ -0.10565 0.04053 0.07955 -0.04400 0.19948 25 7 O 1S -0.14146 -0.10392 0.07260 0.01412 0.17952 26 1PX 0.02394 -0.06355 -0.10257 -0.06194 0.12411 27 1PY 0.28754 0.08382 0.01627 0.15709 -0.11566 28 1PZ 0.27873 0.33609 -0.06557 -0.22204 -0.26198 29 8 S 1S -0.06227 -0.00934 -0.01783 0.09106 0.01112 30 1PX -0.25402 0.12906 0.16125 -0.10834 -0.05422 31 1PY -0.15031 -0.07958 0.11306 0.08575 0.26345 32 1PZ 0.15313 -0.09495 -0.09837 -0.16702 0.15225 33 1D 0 0.01589 -0.04265 -0.01986 -0.00325 0.04307 34 1D+1 -0.01130 0.01466 0.02280 -0.01957 0.03166 35 1D-1 0.00050 -0.02161 0.01188 0.02810 0.03544 36 1D+2 -0.06881 0.01431 0.02651 -0.01625 -0.02205 37 1D-2 0.02308 0.01088 0.02613 0.02581 0.05589 38 9 O 1S 0.21692 -0.09527 -0.10077 0.11042 0.02542 39 1PX 0.24857 -0.11814 -0.11065 0.22969 0.01757 40 1PY -0.16214 -0.03445 0.17936 0.08177 0.41715 41 1PZ 0.30438 -0.17670 -0.17127 -0.06583 0.31737 42 10 C 1S -0.00013 0.03813 -0.01386 -0.00883 -0.00256 43 1PX 0.11640 -0.07852 -0.09208 -0.10879 -0.14018 44 1PY -0.09850 0.24030 -0.25001 0.43808 -0.05471 45 1PZ -0.02879 0.03803 -0.04066 0.03171 0.07370 46 11 H 1S 0.04272 -0.13674 0.18034 -0.28843 0.05394 47 12 H 1S -0.10693 0.16079 -0.06084 0.26499 0.03526 48 13 C 1S 0.00183 -0.02922 0.00653 -0.02506 0.01516 49 1PX 0.15920 0.22985 -0.15458 0.06298 0.24603 50 1PY -0.27185 0.24372 -0.29397 -0.08451 0.10739 51 1PZ -0.03785 0.16284 -0.05723 -0.03281 0.12294 52 14 H 1S -0.10252 -0.19866 0.11111 -0.03158 -0.20123 53 15 H 1S -0.14490 0.22893 -0.22851 -0.05989 0.16672 54 16 H 1S -0.07096 -0.21968 -0.24114 0.13895 -0.06065 55 17 H 1S -0.01796 -0.00751 -0.03191 -0.22370 -0.06285 56 18 H 1S 0.11315 0.19125 -0.08807 -0.06129 0.10242 57 19 H 1S 0.05574 0.13284 0.27562 0.13301 -0.07725 21 22 23 24 25 O O O O O Eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.02217 -0.00361 0.01186 -0.01512 0.00736 2 1PX 0.00360 0.23749 -0.04172 0.04419 0.03796 3 1PY -0.10960 -0.06184 0.10907 -0.17016 -0.16413 4 1PZ 0.09342 0.16000 0.01708 -0.18942 -0.04459 5 2 C 1S -0.01626 0.00876 -0.01049 -0.03215 -0.06067 6 1PX -0.03799 -0.14766 -0.26826 0.09998 -0.16468 7 1PY 0.35196 -0.02320 -0.02852 0.10909 0.11470 8 1PZ -0.23816 -0.14395 -0.10584 0.08731 0.24510 9 3 C 1S -0.03807 -0.00896 -0.02923 -0.03597 0.00458 10 1PX 0.03941 -0.05391 -0.15850 0.12576 -0.09831 11 1PY 0.26627 -0.00163 -0.02530 0.08184 0.07797 12 1PZ -0.08001 -0.21017 0.08236 0.15656 0.06860 13 4 C 1S -0.01904 0.03714 -0.02086 -0.02037 0.01190 14 1PX 0.06869 0.04127 -0.11493 -0.03219 -0.22467 15 1PY -0.29992 0.05552 0.02148 -0.13304 -0.00403 16 1PZ 0.22756 0.16438 0.20453 -0.05541 0.01600 17 5 C 1S 0.04267 0.02133 -0.01761 0.02205 0.02313 18 1PX 0.11705 0.14550 0.10821 -0.27440 0.02946 19 1PY -0.16030 -0.02321 0.16153 -0.20871 -0.07975 20 1PZ -0.06036 -0.00862 0.34840 0.31812 -0.06106 21 6 C 1S 0.04502 -0.04692 -0.06417 0.00832 -0.02636 22 1PX 0.04143 -0.20540 -0.15156 -0.08783 0.00879 23 1PY 0.08678 0.03517 -0.28917 0.16695 0.17841 24 1PZ 0.09827 -0.01728 0.20604 0.33121 -0.29751 25 7 O 1S 0.03692 -0.00329 0.02059 -0.08658 -0.03930 26 1PX 0.35973 0.05909 -0.07330 -0.09681 0.08270 27 1PY -0.24665 -0.01253 0.05765 0.15639 0.29640 28 1PZ 0.09332 0.14328 0.09558 0.18013 0.18390 29 8 S 1S -0.07124 0.14512 -0.01673 0.12891 -0.06814 30 1PX 0.03055 -0.06792 -0.02950 -0.10811 0.04389 31 1PY -0.08805 0.22459 0.02887 0.00575 -0.06962 32 1PZ 0.14813 -0.24465 0.17277 -0.07140 0.00848 33 1D 0 0.00913 -0.03323 0.00584 0.00147 -0.03430 34 1D+1 0.00819 -0.08121 0.06262 -0.01841 0.12058 35 1D-1 -0.00661 0.01841 -0.00652 -0.00042 0.01103 36 1D+2 -0.03713 -0.00359 0.00047 -0.04169 -0.02167 37 1D-2 -0.06633 0.06097 0.03349 0.04158 0.15682 38 9 O 1S -0.03188 0.09374 -0.02052 0.05994 -0.02148 39 1PX -0.11448 0.36689 -0.17118 0.19812 -0.16247 40 1PY -0.19975 0.34802 0.13102 0.03673 0.46009 41 1PZ 0.16548 -0.31786 0.32136 0.01559 0.31250 42 10 C 1S -0.01123 0.02661 0.01382 -0.01788 -0.00017 43 1PX -0.02533 0.19611 0.01003 -0.08255 0.10683 44 1PY -0.12403 -0.13140 0.12149 -0.16729 0.00623 45 1PZ 0.02287 0.05117 0.25335 0.22778 -0.29182 46 11 H 1S 0.08825 0.05803 -0.13914 0.10172 0.03565 47 12 H 1S -0.05125 -0.16598 0.06188 -0.07218 -0.04783 48 13 C 1S -0.03325 -0.00814 0.00310 -0.01222 -0.02547 49 1PX -0.14455 -0.14440 -0.24715 -0.08287 -0.01101 50 1PY 0.09341 0.00581 -0.17669 0.05165 0.06951 51 1PZ -0.10675 -0.10672 0.10806 0.36786 -0.05473 52 14 H 1S 0.11157 0.12237 0.15999 -0.06286 0.00813 53 15 H 1S -0.00242 -0.05956 -0.17621 0.09243 0.02755 54 16 H 1S 0.07334 -0.03885 -0.08117 0.16962 0.14691 55 17 H 1S -0.22865 -0.09851 0.02097 0.00196 -0.02871 56 18 H 1S 0.11678 0.16360 0.09867 -0.09523 -0.06683 57 19 H 1S 0.16489 -0.07898 -0.12108 0.11238 0.08045 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 -0.01176 1 1 C 1S 0.01210 0.02832 -0.01531 0.01753 0.03199 2 1PX -0.21293 -0.02876 -0.01289 0.06662 0.09855 3 1PY 0.09035 -0.00665 -0.07764 0.08657 0.03563 4 1PZ -0.14827 0.02971 -0.04712 -0.07826 -0.08933 5 2 C 1S 0.03651 0.00634 0.01490 -0.10613 0.04913 6 1PX 0.05257 -0.13384 0.00441 -0.21804 0.07273 7 1PY -0.08047 0.04757 -0.00002 0.06903 -0.01759 8 1PZ -0.00215 -0.00672 0.04899 0.32577 -0.10459 9 3 C 1S -0.07400 0.00703 -0.02545 0.00426 0.02501 10 1PX 0.16813 0.54887 0.03755 0.19928 -0.04168 11 1PY -0.04317 -0.07786 0.00535 -0.03842 -0.00036 12 1PZ 0.22880 -0.27570 0.06859 -0.04227 -0.02489 13 4 C 1S -0.00329 -0.01311 0.01707 0.02281 0.03011 14 1PX 0.06021 0.53385 -0.00414 0.03830 -0.06766 15 1PY -0.02072 -0.11881 0.00771 0.04642 0.05244 16 1PZ -0.10726 -0.18256 -0.05854 -0.10302 -0.00757 17 5 C 1S -0.01928 0.05238 0.01282 0.00405 -0.01091 18 1PX 0.00464 0.09748 0.12783 0.07457 0.13689 19 1PY 0.08495 -0.00803 0.01540 0.02616 0.05381 20 1PZ 0.00481 0.15519 -0.34785 -0.06971 -0.37862 21 6 C 1S 0.08340 0.01110 -0.02195 0.03794 0.00106 22 1PX 0.19909 0.02633 -0.13502 0.03689 0.10034 23 1PY -0.20941 -0.04910 -0.00802 -0.06640 0.05393 24 1PZ 0.02526 -0.02481 0.35341 0.06178 -0.35684 25 7 O 1S 0.00759 0.00449 -0.00523 -0.05325 -0.06925 26 1PX 0.52068 -0.03907 -0.11295 0.05375 0.08111 27 1PY -0.18725 0.20728 0.22979 -0.24884 -0.05519 28 1PZ 0.40909 -0.19294 0.07859 0.00654 -0.06031 29 8 S 1S -0.04284 -0.14373 -0.16288 0.35758 -0.06037 30 1PX 0.06344 0.08240 0.05410 -0.01157 -0.01355 31 1PY -0.01321 -0.07440 -0.10556 0.15060 -0.15550 32 1PZ 0.05508 -0.02457 0.05135 -0.42045 -0.21869 33 1D 0 -0.02933 -0.02846 -0.05012 0.10040 0.02108 34 1D+1 -0.07153 0.05809 0.03232 0.07736 0.02999 35 1D-1 0.01171 0.02404 0.01594 -0.08282 0.01497 36 1D+2 -0.04899 0.03826 0.05185 -0.12650 0.04745 37 1D-2 0.05891 0.06753 0.06113 -0.03554 -0.01055 38 9 O 1S -0.00899 -0.02656 -0.02098 0.02249 0.02509 39 1PX 0.18023 -0.14046 -0.12812 0.08646 -0.09079 40 1PY 0.30171 0.20994 0.13549 -0.11518 0.08820 41 1PZ -0.16121 0.00418 -0.08855 0.45288 0.06182 42 10 C 1S -0.02737 0.00197 0.00210 0.00207 0.00793 43 1PX -0.11650 0.00901 -0.11391 -0.03829 -0.11751 44 1PY 0.09356 0.02806 -0.08890 -0.01051 -0.08284 45 1PZ -0.00648 -0.01971 0.48203 0.11337 0.48843 46 11 H 1S -0.06794 -0.02048 0.00607 -0.00909 -0.00228 47 12 H 1S 0.12090 0.01859 -0.01448 0.01700 0.00019 48 13 C 1S 0.02225 -0.01380 -0.00071 -0.00627 0.00106 49 1PX 0.03165 -0.11172 0.18733 0.05874 -0.18818 50 1PY -0.06353 -0.01032 0.07180 0.02396 -0.06443 51 1PZ -0.00383 0.09721 -0.47560 -0.20433 0.47598 52 14 H 1S -0.00314 0.05662 -0.00254 0.01803 -0.00310 53 15 H 1S -0.03090 -0.02918 0.00673 -0.01456 0.00283 54 16 H 1S 0.01505 0.02389 0.07703 -0.06627 -0.01397 55 17 H 1S 0.10918 -0.02396 0.01769 0.03507 0.00937 56 18 H 1S -0.07406 0.02893 -0.03965 -0.05218 0.00568 57 19 H 1S -0.02885 0.00412 0.02499 0.02929 0.01770 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01384 0.03073 0.04616 0.05558 1 1 C 1S -0.04956 -0.04462 -0.05251 0.02627 0.03274 2 1PX -0.14504 -0.06642 -0.14490 0.03509 0.04699 3 1PY -0.06500 -0.05503 -0.03121 0.02237 0.04224 4 1PZ 0.12969 0.08194 0.06952 -0.03636 -0.08475 5 2 C 1S 0.05096 -0.07434 -0.14220 0.11867 0.08303 6 1PX 0.10480 -0.13403 -0.19328 0.18195 0.07514 7 1PY -0.04869 0.03961 0.07887 -0.07797 -0.05596 8 1PZ -0.12726 0.13508 0.27221 -0.23582 -0.11756 9 3 C 1S -0.02310 -0.00345 0.03766 -0.00131 0.02761 10 1PX -0.20286 0.44247 -0.27802 0.19961 -0.10014 11 1PY 0.04426 -0.06909 0.03743 -0.03618 0.00098 12 1PZ 0.13458 -0.18134 0.05354 -0.09252 -0.01870 13 4 C 1S 0.04565 0.02547 -0.00672 -0.00331 -0.03079 14 1PX 0.25552 -0.40394 0.32365 -0.26243 0.05568 15 1PY -0.00497 0.08966 -0.07638 0.03992 -0.05417 16 1PZ -0.16431 0.15150 -0.12962 0.11497 0.00802 17 5 C 1S 0.02943 -0.04738 0.06177 0.02366 -0.02088 18 1PX 0.07245 -0.06070 0.09165 0.02464 -0.21684 19 1PY 0.00293 -0.00049 0.01654 -0.01069 -0.06015 20 1PZ -0.09391 -0.08541 -0.02869 0.05114 0.52197 21 6 C 1S -0.02094 0.04447 -0.02834 -0.00114 -0.00345 22 1PX -0.04348 0.08159 0.03209 0.00669 0.11135 23 1PY 0.00415 -0.03197 0.09143 0.00555 0.09270 24 1PZ 0.07315 -0.12246 -0.27091 -0.01652 -0.45467 25 7 O 1S 0.14730 0.09730 0.08218 0.03745 -0.01749 26 1PX 0.04817 0.10428 -0.08325 -0.01052 0.12867 27 1PY 0.23239 0.15002 0.06108 0.21872 0.04344 28 1PZ 0.30121 0.04456 0.03768 -0.01456 -0.01368 29 8 S 1S -0.16503 -0.03671 0.14570 -0.02026 -0.08277 30 1PX 0.06414 -0.19177 0.23877 0.67706 -0.08094 31 1PY 0.49977 0.46076 0.15634 0.05274 0.08984 32 1PZ -0.36681 0.24851 0.42402 -0.07589 -0.14270 33 1D 0 -0.04343 -0.13754 -0.01687 0.11592 -0.01186 34 1D+1 0.07411 0.05945 -0.08626 -0.18925 0.03477 35 1D-1 -0.06065 -0.02295 -0.02750 0.06124 0.01523 36 1D+2 -0.00317 0.00085 -0.18171 -0.24785 0.03758 37 1D-2 -0.02202 -0.01824 0.06738 0.08944 -0.02240 38 9 O 1S 0.05332 0.04493 -0.10650 -0.14513 0.04515 39 1PX -0.25517 -0.08843 0.27816 0.19931 -0.12487 40 1PY -0.21329 -0.18882 -0.11488 -0.08897 -0.01592 41 1PZ 0.06490 -0.14642 -0.04473 0.19483 -0.00080 42 10 C 1S -0.00317 -0.01592 -0.00034 0.00370 -0.00172 43 1PX 0.02353 -0.05412 -0.06405 0.00195 -0.09455 44 1PY 0.01782 -0.02636 -0.04113 -0.00049 -0.05989 45 1PZ -0.09226 0.12480 0.24577 0.01610 0.34467 46 11 H 1S -0.00021 -0.00643 0.00337 0.00014 0.00380 47 12 H 1S -0.00203 0.01677 -0.00835 0.00015 -0.00494 48 13 C 1S -0.00173 0.00203 -0.02818 0.01009 0.00684 49 1PX -0.04884 -0.02127 -0.04372 0.02006 0.15654 50 1PY -0.01314 -0.01066 0.02560 -0.00513 0.04506 51 1PZ 0.11985 0.05961 0.05000 -0.02753 -0.38399 52 14 H 1S 0.00553 -0.01548 0.01923 0.00461 -0.00535 53 15 H 1S 0.00124 0.00689 -0.00598 -0.00125 -0.00070 54 16 H 1S 0.06101 0.03805 0.00896 0.03110 0.00881 55 17 H 1S 0.00110 -0.00297 -0.02400 0.00630 -0.00645 56 18 H 1S -0.00874 -0.02453 -0.01262 0.02064 0.03237 57 19 H 1S -0.02729 -0.03034 -0.02483 -0.02622 -0.00872 36 37 38 39 40 V V V V V Eigenvalues -- 0.11177 0.11456 0.12667 0.13098 0.13533 1 1 C 1S -0.03222 -0.24713 0.31350 -0.27072 0.01446 2 1PX 0.44497 -0.30886 -0.25647 -0.20636 0.27987 3 1PY -0.16089 -0.31398 0.25656 -0.11291 -0.15259 4 1PZ 0.09526 0.35214 0.29140 -0.05338 0.42608 5 2 C 1S -0.08297 0.07433 0.09907 -0.20768 0.10510 6 1PX 0.36806 0.05441 0.13506 0.23744 -0.27778 7 1PY -0.13820 -0.14575 -0.17525 0.24684 0.10493 8 1PZ 0.29195 0.05411 0.19660 -0.06898 -0.18127 9 3 C 1S -0.05598 0.00716 -0.12566 0.11557 -0.16808 10 1PX -0.00813 0.09850 0.20460 -0.01370 0.10496 11 1PY 0.01192 -0.07931 0.02034 -0.00505 0.07803 12 1PZ 0.18078 -0.05709 0.21500 -0.22850 0.35295 13 4 C 1S -0.10541 -0.05258 -0.13111 0.13590 0.07293 14 1PX 0.03876 -0.05848 -0.00548 -0.10699 0.05875 15 1PY -0.14692 -0.15213 -0.13188 0.18826 0.15203 16 1PZ 0.17142 0.11893 0.22119 -0.13174 -0.08025 17 5 C 1S 0.15562 0.09977 -0.03306 -0.04395 -0.31860 18 1PX 0.37682 -0.05457 0.16385 0.30772 -0.19213 19 1PY -0.01048 -0.19598 0.20202 0.31855 0.19286 20 1PZ 0.12718 -0.00338 0.06266 0.21603 -0.01018 21 6 C 1S 0.12528 -0.00822 -0.12090 0.23654 0.27867 22 1PX 0.27334 0.06291 -0.17583 0.15323 0.25601 23 1PY -0.18517 -0.24310 0.44555 0.27946 0.07351 24 1PZ 0.04205 -0.17255 -0.03409 0.05920 0.00086 25 7 O 1S -0.03350 0.10314 0.03677 0.03184 0.02158 26 1PX 0.04998 -0.33013 -0.02936 -0.12364 -0.10947 27 1PY 0.07536 -0.13355 -0.07020 -0.06450 0.00313 28 1PZ -0.10952 0.27496 0.02539 0.14026 -0.01218 29 8 S 1S -0.01933 0.05444 0.00859 0.01965 0.01868 30 1PX -0.03424 0.00364 -0.03021 -0.04305 0.05603 31 1PY 0.07356 -0.18473 -0.02903 -0.09157 -0.04920 32 1PZ 0.03206 -0.11783 -0.03751 -0.02804 0.00153 33 1D 0 -0.00322 0.12936 0.06931 0.03733 0.01723 34 1D+1 0.06196 -0.06537 -0.00964 0.00898 -0.06015 35 1D-1 0.02594 -0.09488 -0.03509 -0.02536 0.00826 36 1D+2 -0.01989 0.11894 0.04584 0.03982 0.02744 37 1D-2 0.04954 -0.05526 -0.04451 -0.04981 -0.01771 38 9 O 1S 0.00899 -0.00545 0.00797 0.00489 -0.01635 39 1PX -0.01083 0.01805 -0.01120 0.00509 0.02538 40 1PY -0.03644 0.07216 0.02315 0.03824 0.01475 41 1PZ -0.03692 0.04765 0.00055 -0.00097 0.03054 42 10 C 1S 0.05818 -0.02823 0.03640 -0.02620 -0.02788 43 1PX 0.11394 -0.04961 0.00719 0.01164 0.00137 44 1PY -0.00776 -0.05932 0.07762 0.03481 0.00676 45 1PZ 0.02908 0.05149 0.04532 0.02312 0.03880 46 11 H 1S -0.03905 -0.07542 0.11133 0.09530 0.06093 47 12 H 1S 0.09095 0.06694 -0.13941 -0.00241 0.03398 48 13 C 1S 0.04350 0.01584 -0.01450 -0.00986 0.04349 49 1PX 0.07840 0.01998 -0.00608 0.05703 0.00918 50 1PY -0.05166 -0.04554 0.05130 0.07881 -0.00259 51 1PZ 0.03588 -0.02139 0.01759 0.00814 -0.01578 52 14 H 1S 0.11017 -0.01546 0.03847 0.12665 -0.05354 53 15 H 1S -0.05265 0.05468 -0.06433 -0.15114 -0.04768 54 16 H 1S 0.02976 -0.11981 0.02190 0.05577 0.05936 55 17 H 1S -0.08890 -0.11252 -0.02569 0.04045 -0.00219 56 18 H 1S -0.08820 0.00041 -0.08873 0.01268 -0.07304 57 19 H 1S -0.02580 0.09565 -0.03183 -0.15725 -0.05419 41 42 43 44 45 V V V V V Eigenvalues -- 0.14639 0.18445 0.18838 0.19456 0.19811 1 1 C 1S 0.20015 -0.31483 -0.03512 -0.09624 0.05721 2 1PX -0.01615 0.02876 -0.00960 0.03299 -0.12291 3 1PY 0.05619 0.32046 0.11969 0.06626 -0.12411 4 1PZ 0.23022 0.07177 0.09289 0.01584 -0.09620 5 2 C 1S -0.26800 0.05058 -0.34753 -0.00870 0.18213 6 1PX 0.18405 -0.01914 -0.08351 0.01158 -0.00963 7 1PY 0.31794 -0.02632 -0.21327 -0.10041 0.16897 8 1PZ -0.13480 0.05792 -0.17776 0.00878 0.06940 9 3 C 1S -0.08952 0.24043 -0.24006 0.00262 0.09542 10 1PX 0.14754 0.06196 -0.02524 -0.00818 0.00467 11 1PY 0.15909 0.33948 -0.12226 -0.03467 0.00590 12 1PZ 0.22382 -0.00744 -0.04432 -0.01645 -0.01838 13 4 C 1S 0.16382 -0.33591 0.14704 -0.03366 -0.03685 14 1PX -0.03111 0.08759 -0.10554 -0.02525 0.02732 15 1PY 0.38379 0.25062 -0.09200 -0.05002 0.00977 16 1PZ -0.13851 0.10063 -0.18955 -0.00622 0.03078 17 5 C 1S 0.34156 -0.07084 -0.11766 0.36089 -0.13248 18 1PX 0.04384 0.02401 0.11301 -0.28068 -0.01198 19 1PY -0.21466 -0.12898 -0.10993 0.37170 -0.12841 20 1PZ 0.07017 -0.01395 0.05331 -0.06011 -0.02513 21 6 C 1S -0.25918 -0.06752 -0.19924 -0.13988 -0.33993 22 1PX -0.10235 0.02217 0.17505 0.22416 0.36349 23 1PY -0.16201 -0.05195 0.09116 -0.02421 0.11498 24 1PZ -0.12723 -0.00991 0.04098 0.06413 0.12373 25 7 O 1S 0.00895 0.00733 0.00603 0.00193 0.00511 26 1PX -0.03098 -0.02548 -0.00758 0.00001 0.00413 27 1PY -0.03308 -0.01877 -0.02372 0.01255 -0.00270 28 1PZ -0.01468 0.02673 -0.01303 0.00451 0.02895 29 8 S 1S 0.01124 0.00327 0.00111 -0.00777 0.00497 30 1PX -0.02139 0.00042 0.00348 -0.00341 0.00357 31 1PY -0.04694 -0.01683 0.00231 0.00188 -0.00209 32 1PZ 0.02329 -0.00217 0.02684 -0.00406 -0.01612 33 1D 0 0.00144 0.08221 -0.01861 0.07858 -0.05352 34 1D+1 0.02656 -0.06199 -0.01088 -0.01328 -0.04333 35 1D-1 0.03161 -0.08680 -0.12087 -0.06342 0.09611 36 1D+2 -0.00164 0.04459 0.00956 0.00174 0.01170 37 1D-2 -0.04266 -0.10762 0.01464 -0.05303 -0.02252 38 9 O 1S -0.00169 -0.00047 -0.00527 0.00363 0.00044 39 1PX 0.01618 0.00246 0.01470 -0.00705 -0.00758 40 1PY 0.01789 0.03269 0.00144 0.01590 -0.00097 41 1PZ -0.01049 0.00340 -0.00476 -0.00950 0.02113 42 10 C 1S 0.06634 0.00990 0.11644 0.09244 0.18683 43 1PX 0.03911 0.05327 0.24272 0.25979 0.45429 44 1PY -0.03330 -0.00780 0.09577 -0.02463 0.18223 45 1PZ 0.03601 0.01631 0.08807 0.06001 0.14781 46 11 H 1S -0.09251 -0.02026 0.07869 -0.02869 0.17102 47 12 H 1S 0.00639 0.04236 0.02095 0.15483 0.07364 48 13 C 1S -0.08632 0.05866 0.05312 -0.22503 0.06845 49 1PX -0.02948 0.04197 0.13387 -0.31943 -0.03694 50 1PY 0.05019 -0.13178 -0.15362 0.45347 -0.20805 51 1PZ -0.04191 0.00182 0.02586 -0.07274 -0.04026 52 14 H 1S 0.03614 -0.01565 0.09212 -0.14755 -0.12283 53 15 H 1S 0.06526 0.06698 0.02336 -0.10122 0.17061 54 16 H 1S -0.05559 0.54807 0.14188 0.13336 -0.19288 55 17 H 1S 0.11511 0.07689 0.13119 -0.02508 -0.06161 56 18 H 1S -0.12893 0.09604 0.10024 0.05243 -0.00328 57 19 H 1S -0.10706 -0.03782 0.53104 0.08818 -0.28839 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20497 0.20581 0.20899 0.21125 1 1 C 1S 0.04170 0.09920 0.12049 -0.07082 0.05169 2 1PX -0.08200 -0.02202 -0.05901 -0.00838 0.05504 3 1PY -0.13381 -0.20205 -0.04739 0.17496 -0.04927 4 1PZ -0.03206 -0.03924 -0.04461 0.13784 0.05890 5 2 C 1S -0.09288 -0.00316 0.08050 0.13607 0.00225 6 1PX -0.02971 0.01509 -0.06363 0.07098 0.04304 7 1PY -0.17194 -0.09410 0.00862 0.16420 0.07959 8 1PZ -0.03416 -0.08206 0.00847 0.01951 0.13128 9 3 C 1S 0.17048 0.09536 0.01157 -0.18384 -0.11760 10 1PX 0.06665 0.06489 0.02124 -0.01344 0.02607 11 1PY 0.26082 0.23518 0.07280 -0.15150 0.02191 12 1PZ 0.03503 0.05899 0.01864 -0.00934 0.06997 13 4 C 1S -0.21435 -0.27376 -0.10166 0.01755 -0.27345 14 1PX 0.05981 -0.03245 -0.00504 -0.13341 -0.18649 15 1PY 0.21747 0.13951 0.00752 -0.21037 -0.14677 16 1PZ 0.05447 -0.07968 -0.03238 -0.19340 -0.38436 17 5 C 1S 0.02325 -0.00687 -0.10329 -0.02891 0.06266 18 1PX -0.02162 0.00444 -0.06955 0.00721 0.00892 19 1PY 0.05917 0.03004 -0.06238 -0.01873 -0.03143 20 1PZ 0.00527 0.00805 -0.04600 0.00066 -0.01667 21 6 C 1S -0.00347 0.02539 -0.07212 -0.02192 0.00382 22 1PX 0.02601 0.03698 -0.01915 -0.02669 0.00106 23 1PY 0.03203 -0.00407 0.13160 0.04721 -0.07796 24 1PZ 0.00600 0.00547 0.02270 -0.01447 -0.02090 25 7 O 1S -0.00428 0.00027 0.00443 -0.00760 0.00721 26 1PX -0.01883 -0.00981 0.02230 -0.04361 0.00683 27 1PY -0.10504 0.00785 0.04213 -0.13149 0.04541 28 1PZ 0.01952 -0.01703 -0.00939 0.01298 -0.00523 29 8 S 1S 0.03844 -0.02566 -0.01515 0.02905 0.00299 30 1PX 0.00578 -0.00601 0.00157 -0.00374 -0.00599 31 1PY 0.01861 -0.01797 0.00499 -0.02813 0.02257 32 1PZ -0.04623 0.04298 0.01055 -0.01573 -0.00801 33 1D 0 -0.30785 0.25773 0.05286 0.05459 -0.08792 34 1D+1 -0.14300 0.47707 0.00111 0.31353 -0.26716 35 1D-1 0.30520 -0.38785 -0.09041 0.07811 0.16433 36 1D+2 0.27454 -0.28885 -0.09212 0.07089 0.09340 37 1D-2 0.53079 0.14666 -0.17817 0.56722 -0.24964 38 9 O 1S -0.01312 0.00446 0.00528 -0.01023 0.00276 39 1PX 0.00819 0.02728 -0.01134 0.04264 -0.02292 40 1PY -0.13795 0.00558 0.04342 -0.11260 0.03270 41 1PZ 0.09134 -0.14094 -0.01818 -0.03569 0.05676 42 10 C 1S -0.00733 0.00971 -0.03404 0.02369 0.05906 43 1PX 0.03623 -0.03499 0.22168 0.03992 -0.10798 44 1PY 0.00318 0.13008 -0.40074 -0.19149 0.14212 45 1PZ 0.01276 0.01471 -0.01314 -0.01805 -0.00161 46 11 H 1S 0.02384 0.11258 -0.28248 -0.18546 0.05929 47 12 H 1S 0.02582 -0.11202 0.41632 0.13279 -0.20153 48 13 C 1S -0.01966 0.02369 -0.01235 0.00732 0.03681 49 1PX 0.05342 -0.04693 0.34367 -0.03760 0.02971 50 1PY 0.10928 0.00259 0.13014 -0.07021 0.08382 51 1PZ 0.03167 -0.01752 0.15739 -0.02301 0.02848 52 14 H 1S 0.07835 -0.06013 0.35412 -0.05521 0.02416 53 15 H 1S -0.11440 -0.00174 -0.25712 0.08005 -0.10908 54 16 H 1S -0.16250 -0.23536 -0.13424 0.20184 -0.04246 55 17 H 1S 0.04961 0.07447 0.03878 0.02645 0.06585 56 18 H 1S 0.04536 0.24961 0.10285 0.23391 0.58963 57 19 H 1S 0.21342 0.08663 -0.04896 -0.24021 -0.10875 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21589 0.21767 0.22626 0.22679 1 1 C 1S -0.08033 -0.04138 -0.03121 0.02728 -0.02216 2 1PX 0.02373 -0.02632 0.02276 -0.01821 -0.03134 3 1PY 0.11208 0.00251 -0.06166 0.04206 -0.01737 4 1PZ 0.02658 -0.01515 0.02527 0.02305 -0.00053 5 2 C 1S 0.09598 0.02856 0.11816 -0.06400 -0.07345 6 1PX -0.03039 -0.02353 0.00388 0.03555 -0.08444 7 1PY 0.07894 0.03044 0.02641 -0.00444 -0.08457 8 1PZ -0.02980 -0.02255 0.07782 -0.00831 -0.00498 9 3 C 1S 0.07969 0.01674 -0.38063 0.01201 0.03160 10 1PX -0.00343 -0.01325 -0.08535 0.01492 0.00421 11 1PY -0.17637 -0.01346 0.32512 -0.03429 0.02165 12 1PZ 0.05641 -0.03446 -0.30264 0.04010 -0.00150 13 4 C 1S 0.08068 0.06497 0.05996 -0.00083 -0.01613 14 1PX 0.00594 0.03666 0.04722 -0.01779 0.02076 15 1PY -0.01551 0.01648 -0.15436 0.01428 0.03287 16 1PZ 0.01439 0.06944 0.15020 -0.04147 0.00503 17 5 C 1S 0.06226 -0.06257 0.02544 -0.01764 -0.02430 18 1PX -0.16384 -0.00007 -0.05537 0.13593 -0.00076 19 1PY -0.14483 -0.13311 -0.03136 -0.14197 0.01596 20 1PZ -0.07992 -0.01162 -0.03579 0.03608 -0.00901 21 6 C 1S -0.10814 -0.10902 -0.00239 0.01721 -0.00274 22 1PX -0.00361 0.15441 0.01039 -0.16366 0.02689 23 1PY -0.17780 0.01894 -0.07771 -0.01499 0.02002 24 1PZ -0.02900 0.04326 -0.01891 -0.05295 0.00896 25 7 O 1S -0.00615 0.00103 0.00538 -0.00227 0.01536 26 1PX -0.00887 -0.00708 -0.00614 -0.01482 -0.00161 27 1PY -0.03523 -0.01299 0.01133 -0.01779 0.02820 28 1PZ 0.00584 0.00856 0.00661 0.00329 0.08549 29 8 S 1S 0.00494 0.00182 0.00043 0.00513 0.00454 30 1PX 0.00342 0.00418 0.00251 0.00005 0.01030 31 1PY -0.01473 -0.00718 0.00919 -0.01199 0.04187 32 1PZ -0.00187 -0.00001 -0.00546 -0.00179 0.02660 33 1D 0 0.06600 0.00288 0.09678 -0.09688 0.44838 34 1D+1 0.13934 0.03620 -0.01018 0.06660 0.34344 35 1D-1 -0.00333 -0.04256 0.02307 0.10115 0.75653 36 1D+2 -0.01289 -0.01061 0.05542 -0.07953 -0.01222 37 1D-2 0.14837 0.04434 0.02940 -0.07133 -0.20742 38 9 O 1S -0.00259 -0.00161 0.00066 -0.00233 -0.00477 39 1PX 0.01407 0.00546 -0.00169 0.00889 0.03459 40 1PY -0.02514 -0.00462 -0.00859 0.00901 -0.02206 41 1PZ -0.02382 -0.00527 -0.00199 -0.00049 -0.07227 42 10 C 1S -0.13551 0.45941 -0.08551 -0.35188 0.04698 43 1PX 0.03565 -0.11274 0.02086 0.12409 -0.00573 44 1PY 0.33844 -0.01794 0.10381 -0.02686 -0.00666 45 1PZ 0.06844 -0.03359 0.02636 0.02950 -0.00233 46 11 H 1S 0.39766 -0.36180 0.15346 0.23667 -0.03727 47 12 H 1S -0.10240 -0.36185 0.01217 0.35218 -0.03240 48 13 C 1S -0.03464 0.38047 0.03048 0.45624 -0.02207 49 1PX 0.30728 0.03700 0.03566 -0.14639 0.01263 50 1PY 0.23040 0.19413 0.08433 0.10337 -0.01781 51 1PZ 0.15193 0.04205 0.02837 -0.04256 0.00649 52 14 H 1S 0.34270 -0.18802 0.01655 -0.45153 0.02870 53 15 H 1S -0.29400 -0.44125 -0.10121 -0.32571 0.01913 54 16 H 1S 0.13282 0.03190 -0.02683 0.00278 0.00123 55 17 H 1S -0.22119 -0.00468 0.67004 -0.05089 -0.00643 56 18 H 1S -0.06347 -0.11318 -0.14086 0.03167 -0.00660 57 19 H 1S -0.09903 -0.01252 -0.10834 0.05077 0.11718 56 57 V V Eigenvalues -- 0.23119 0.26575 1 1 C 1S 0.09119 0.02848 2 1PX 0.04065 0.02285 3 1PY -0.02119 -0.00584 4 1PZ -0.09751 -0.03763 5 2 C 1S -0.08663 0.03903 6 1PX -0.04891 0.03001 7 1PY 0.07822 -0.01713 8 1PZ 0.03738 -0.03105 9 3 C 1S 0.04572 0.00351 10 1PX -0.00392 -0.00344 11 1PY -0.04036 0.00244 12 1PZ 0.03641 -0.00120 13 4 C 1S 0.02556 -0.00625 14 1PX -0.00314 -0.00273 15 1PY 0.03918 -0.00460 16 1PZ -0.03869 0.00707 17 5 C 1S -0.01592 0.00279 18 1PX 0.04890 -0.01085 19 1PY -0.03947 0.00546 20 1PZ 0.00446 0.00212 21 6 C 1S 0.00336 0.00326 22 1PX -0.03643 0.00150 23 1PY 0.00819 -0.00028 24 1PZ 0.00486 0.00220 25 7 O 1S 0.01361 0.01771 26 1PX 0.14015 0.06744 27 1PY 0.12183 0.08048 28 1PZ -0.02624 0.00584 29 8 S 1S -0.01994 0.06844 30 1PX -0.01015 0.24333 31 1PY 0.10688 0.02067 32 1PZ 0.06444 0.05240 33 1D 0 0.66695 -0.23990 34 1D+1 -0.31270 0.47022 35 1D-1 -0.19709 -0.14706 36 1D+2 0.49940 0.63154 37 1D-2 0.17564 -0.28204 38 9 O 1S 0.00585 -0.13304 39 1PX -0.01903 0.32360 40 1PY -0.04816 -0.02195 41 1PZ -0.01477 0.11335 42 10 C 1S -0.05068 0.00020 43 1PX 0.01819 -0.00056 44 1PY -0.01136 -0.00036 45 1PZ -0.00084 -0.00054 46 11 H 1S 0.02926 -0.00003 47 12 H 1S 0.05366 -0.00045 48 13 C 1S 0.08392 -0.00603 49 1PX -0.02064 0.00094 50 1PY -0.00739 0.00413 51 1PZ -0.00577 -0.00042 52 14 H 1S -0.07514 0.00364 53 15 H 1S -0.04252 0.00129 54 16 H 1S -0.07240 -0.01468 55 17 H 1S -0.07185 0.00051 56 18 H 1S 0.00234 0.00073 57 19 H 1S 0.00351 -0.00764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09977 2 1PX -0.07293 0.84780 3 1PY -0.08130 -0.00536 1.01796 4 1PZ 0.02840 0.08969 0.06513 0.87284 5 2 C 1S -0.03835 -0.02293 -0.01806 0.00213 1.13461 6 1PX -0.01139 -0.06309 -0.00178 0.02748 0.05400 7 1PY 0.02396 0.01852 -0.00533 0.01482 0.03808 8 1PZ 0.01635 0.03305 0.01879 -0.07051 -0.03807 9 3 C 1S 0.23695 0.18619 0.03262 0.42253 -0.00168 10 1PX -0.16042 0.05185 -0.01500 -0.32581 -0.01350 11 1PY -0.02681 -0.03799 0.07674 -0.06291 -0.01250 12 1PZ -0.42248 -0.32031 -0.04222 -0.54916 0.00525 13 4 C 1S 0.00278 0.00703 -0.00202 -0.00757 0.23476 14 1PX 0.01994 0.01723 0.01299 -0.00587 -0.04932 15 1PY 0.00090 0.00750 0.00494 0.02736 0.31938 16 1PZ -0.00157 -0.01501 -0.02488 0.02544 -0.30873 17 5 C 1S -0.01071 0.02097 -0.01960 -0.00450 0.24101 18 1PX 0.00737 -0.00221 0.02471 0.00127 0.40820 19 1PY 0.01279 -0.03403 0.02143 0.00288 0.01173 20 1PZ 0.00162 -0.00857 0.00840 0.00084 0.14904 21 6 C 1S 0.23890 -0.33699 0.32424 -0.04956 -0.01537 22 1PX 0.31633 -0.31497 0.37881 -0.07570 -0.00611 23 1PY -0.29463 0.39346 -0.27540 0.04511 -0.01784 24 1PZ 0.03099 -0.06483 0.03098 0.12654 -0.00280 25 7 O 1S 0.07330 0.20467 0.08878 -0.18066 0.01390 26 1PX -0.25749 -0.29268 -0.20025 0.40272 -0.00075 27 1PY -0.07452 -0.15049 0.07038 0.11264 -0.01915 28 1PZ 0.26839 0.47736 0.19260 -0.26529 -0.02874 29 8 S 1S 0.04193 0.06774 0.01536 -0.06433 0.06591 30 1PX -0.02356 -0.01460 -0.00130 0.01179 -0.17230 31 1PY -0.02525 0.05648 0.05014 -0.01886 0.07922 32 1PZ -0.02066 -0.03348 -0.00937 0.02638 0.32029 33 1D 0 -0.00120 0.00540 0.00403 -0.00788 0.00385 34 1D+1 0.00126 -0.00416 -0.00348 0.00266 -0.08644 35 1D-1 -0.01524 -0.04433 -0.02362 0.03099 0.04094 36 1D+2 0.00039 0.00388 0.00399 -0.00597 0.03395 37 1D-2 0.00454 -0.01359 -0.00846 0.00582 -0.03416 38 9 O 1S 0.00096 -0.00138 0.00104 0.00269 0.00736 39 1PX 0.00616 0.00608 -0.00781 -0.00549 0.05719 40 1PY -0.00999 -0.05358 -0.03460 0.04188 -0.02826 41 1PZ -0.00181 0.00311 -0.00282 -0.00180 -0.11885 42 10 C 1S -0.01894 0.01094 0.00045 0.00846 0.01766 43 1PX -0.02338 0.02331 -0.02682 0.00482 0.02419 44 1PY 0.02536 -0.00205 0.00752 -0.00318 0.01122 45 1PZ -0.01475 -0.02159 -0.01917 0.00701 -0.00011 46 11 H 1S -0.02042 0.01916 -0.01934 0.00372 -0.00783 47 12 H 1S 0.05510 -0.06086 0.05157 -0.01278 0.00422 48 13 C 1S 0.01734 -0.02681 0.02393 -0.00140 -0.01659 49 1PX 0.00969 -0.01345 0.01318 -0.00185 -0.03465 50 1PY -0.02272 0.03583 -0.02730 0.00170 -0.00259 51 1PZ 0.00455 -0.01607 0.00809 0.00149 -0.00169 52 14 H 1S 0.00444 -0.00354 0.00588 -0.00056 0.05291 53 15 H 1S -0.00706 0.01064 -0.01044 -0.00019 -0.01895 54 16 H 1S 0.55340 -0.20266 -0.74200 -0.23310 0.01293 55 17 H 1S -0.02254 -0.01354 -0.00777 -0.01399 0.04310 56 18 H 1S 0.04401 0.02582 0.00412 0.07637 -0.01821 57 19 H 1S 0.01365 0.00261 0.00373 0.00196 0.53734 6 7 8 9 10 6 1PX 1.06556 7 1PY 0.01287 1.11641 8 1PZ -0.04252 0.04857 1.10627 9 3 C 1S 0.00339 0.01250 -0.00142 1.12567 10 1PX -0.04526 0.02810 0.03637 -0.00466 1.05461 11 1PY 0.00018 0.02757 -0.02981 -0.06763 -0.00943 12 1PZ 0.01624 0.00863 0.00218 0.02247 -0.01574 13 4 C 1S 0.05364 -0.33819 0.32013 0.31988 0.13709 14 1PX 0.16652 0.05219 -0.14624 -0.14471 0.75480 15 1PY 0.05307 -0.33063 0.41517 -0.46513 -0.31316 16 1PZ -0.10936 0.37466 -0.24245 -0.14028 -0.34938 17 5 C 1S -0.44726 -0.00799 -0.16444 -0.01418 0.04683 18 1PX -0.57692 -0.00218 -0.28115 -0.00679 0.06679 19 1PY -0.02046 0.08378 -0.01466 0.00736 -0.00145 20 1PZ -0.30459 0.00059 0.06146 -0.00665 0.03539 21 6 C 1S 0.02558 0.01056 0.01687 -0.01027 0.00800 22 1PX 0.00927 -0.00845 0.00853 -0.01051 0.00902 23 1PY 0.04303 0.01571 0.01886 0.01078 -0.00381 24 1PZ 0.00994 -0.00347 -0.00191 0.00394 -0.03850 25 7 O 1S 0.02788 0.00602 -0.02823 0.01268 -0.04687 26 1PX -0.01019 0.01687 0.01453 -0.02748 0.02907 27 1PY -0.02152 0.03462 0.04049 0.00624 -0.01432 28 1PZ -0.03424 0.01957 0.04727 -0.05745 0.04304 29 8 S 1S 0.10461 -0.05652 -0.13612 -0.00637 0.01099 30 1PX -0.12335 0.09729 0.29352 0.00101 0.04757 31 1PY 0.09617 0.04500 -0.13628 0.01609 -0.06070 32 1PZ 0.40533 -0.18652 -0.47674 -0.01661 -0.11677 33 1D 0 0.02643 -0.02026 0.02232 0.00391 0.01270 34 1D+1 -0.10128 0.06180 0.14084 0.00825 0.02024 35 1D-1 0.05552 0.00686 -0.06524 0.00082 -0.01744 36 1D+2 0.00606 -0.03682 -0.07177 0.00550 -0.02279 37 1D-2 -0.03124 0.00082 0.06798 -0.00479 0.01842 38 9 O 1S -0.00921 -0.00085 -0.01831 0.00253 -0.00657 39 1PX 0.09327 -0.04472 -0.08475 -0.01215 0.00820 40 1PY -0.03021 -0.01619 0.03677 -0.00655 0.02976 41 1PZ -0.12138 0.05720 0.18047 0.00283 0.04728 42 10 C 1S -0.03321 -0.00210 -0.01207 0.01439 -0.00188 43 1PX -0.04410 -0.00057 -0.01508 0.02770 -0.01055 44 1PY -0.01618 0.00019 -0.00676 0.00822 -0.01068 45 1PZ -0.00487 0.00102 -0.00216 -0.03542 0.04753 46 11 H 1S 0.01418 0.00258 0.00634 0.00345 -0.00285 47 12 H 1S -0.00579 -0.00169 -0.00255 -0.00623 0.00203 48 13 C 1S 0.01391 -0.01657 0.00107 0.00212 -0.00947 49 1PX 0.02719 0.00220 0.03270 0.00359 -0.01771 50 1PY -0.02228 -0.00134 -0.00161 -0.00390 0.00847 51 1PZ 0.02576 -0.00409 -0.04578 -0.00258 0.00863 52 14 H 1S -0.07692 0.00725 -0.02709 -0.00136 0.01436 53 15 H 1S 0.02582 -0.00067 0.00790 -0.00068 -0.00490 54 16 H 1S -0.00072 -0.00329 0.00068 -0.01741 0.01003 55 17 H 1S 0.00590 -0.05780 0.05774 0.58225 0.07589 56 18 H 1S -0.00095 0.01857 -0.02755 -0.01674 -0.00318 57 19 H 1S 0.23560 0.73390 0.26196 0.03712 0.01980 11 12 13 14 15 11 1PY 1.05705 12 1PZ -0.03818 1.03199 13 4 C 1S 0.46595 0.14826 1.11027 14 1PX -0.29692 -0.34685 0.02777 0.97525 15 1PY -0.47324 -0.16615 0.01691 0.01572 0.95439 16 1PZ -0.12587 0.19202 0.07451 0.03641 0.03587 17 5 C 1S -0.01513 -0.01160 -0.00168 -0.00534 0.00119 18 1PX -0.01984 -0.03073 0.00039 -0.00659 -0.00213 19 1PY 0.00003 -0.00717 -0.00063 0.01923 -0.00171 20 1PZ -0.00590 -0.00362 0.00598 -0.03044 0.01184 21 6 C 1S -0.00094 0.02251 -0.01611 0.04311 -0.00914 22 1PX 0.00132 0.03101 -0.01014 0.05010 -0.00511 23 1PY 0.00464 -0.02851 -0.00154 -0.04703 -0.00171 24 1PZ 0.01714 -0.00015 -0.00816 0.00536 -0.01104 25 7 O 1S -0.00332 -0.00379 -0.00795 -0.01773 0.00252 26 1PX 0.01253 0.01908 -0.00155 0.04369 -0.02078 27 1PY -0.00162 -0.00776 -0.01527 0.02105 -0.01061 28 1PZ 0.00314 0.07246 -0.02624 -0.10084 0.00985 29 8 S 1S -0.00019 0.00806 0.01208 -0.03709 0.02105 30 1PX -0.00443 -0.01055 0.00137 0.00216 0.00769 31 1PY -0.00176 -0.00310 -0.01703 -0.03243 0.00402 32 1PZ 0.01629 0.07274 0.00509 0.04684 -0.01711 33 1D 0 -0.00332 -0.00994 0.01400 0.00430 0.01848 34 1D+1 -0.00140 -0.01920 -0.00301 -0.00736 -0.00159 35 1D-1 0.00118 0.00211 -0.00820 0.01672 -0.01235 36 1D+2 -0.00293 -0.00657 -0.00214 0.00806 -0.00272 37 1D-2 -0.00123 0.00157 0.00756 -0.00030 0.00734 38 9 O 1S 0.00044 -0.00405 -0.00356 0.00064 -0.00305 39 1PX 0.00087 0.02326 0.01871 -0.00656 0.01600 40 1PY -0.00007 0.00087 0.01253 0.01406 0.00204 41 1PZ -0.00381 -0.02076 -0.00513 -0.01527 0.00422 42 10 C 1S -0.00131 -0.02533 0.00390 -0.00540 0.00253 43 1PX -0.00379 -0.04497 0.00738 -0.02159 0.00504 44 1PY 0.00044 -0.01118 0.00291 -0.00643 0.00163 45 1PZ 0.00018 0.04371 -0.00225 0.03681 -0.00854 46 11 H 1S 0.00110 -0.00529 -0.00127 -0.00396 -0.00086 47 12 H 1S -0.00009 0.01273 -0.00131 0.01149 -0.00136 48 13 C 1S 0.00142 0.00267 0.01552 0.00373 0.01579 49 1PX 0.00368 0.00714 0.02772 -0.00454 0.03187 50 1PY -0.00299 -0.00227 -0.00862 -0.01005 -0.00749 51 1PZ -0.00239 -0.00632 -0.03688 0.03858 -0.05051 52 14 H 1S -0.00303 -0.00458 -0.00390 -0.00301 -0.00366 53 15 H 1S 0.00069 0.00236 0.00199 -0.00111 0.00171 54 16 H 1S 0.00145 0.02431 0.03433 -0.01719 -0.04374 55 17 H 1S -0.65420 0.42818 -0.01570 0.01233 0.00412 56 18 H 1S -0.02113 -0.00603 0.58248 0.33509 0.18467 57 19 H 1S 0.04221 0.00990 -0.00086 -0.00288 0.00792 16 17 18 19 20 16 1PZ 1.02210 17 5 C 1S 0.00995 1.08865 18 1PX 0.01957 -0.00446 0.92467 19 1PY 0.00262 -0.01122 -0.00390 0.94867 20 1PZ -0.00702 -0.00703 -0.01581 -0.00065 0.94771 21 6 C 1S -0.00753 0.27776 -0.14878 -0.43117 -0.11308 22 1PX -0.01680 0.13624 0.04286 -0.18409 -0.08606 23 1PY 0.02294 0.43723 -0.23068 -0.54442 -0.19413 24 1PZ 0.00590 0.11302 -0.10225 -0.17642 0.17760 25 7 O 1S 0.01866 -0.00709 -0.00453 0.00564 0.00145 26 1PX -0.01604 0.01557 0.02184 -0.00115 -0.00499 27 1PY 0.00678 -0.01053 -0.00806 0.00078 -0.01027 28 1PZ 0.06721 -0.01698 -0.01027 0.01209 0.01046 29 8 S 1S 0.00188 -0.01125 -0.01546 0.00023 0.00680 30 1PX -0.00987 -0.02912 -0.04937 0.00946 0.03270 31 1PY 0.04731 -0.00541 0.00174 0.01102 -0.00709 32 1PZ -0.01914 -0.00756 -0.01663 -0.00037 -0.01093 33 1D 0 -0.02714 -0.01338 -0.02203 0.00070 0.00057 34 1D+1 0.00971 0.00640 0.00151 -0.00097 0.00589 35 1D-1 0.00564 -0.00213 -0.00249 -0.00134 -0.00727 36 1D+2 0.00110 0.01812 0.03277 -0.00437 -0.00775 37 1D-2 -0.01261 -0.00277 -0.01145 -0.00342 0.00501 38 9 O 1S 0.00326 0.01127 0.01787 -0.00168 -0.00540 39 1PX -0.01514 -0.03128 -0.04317 0.00160 -0.00960 40 1PY -0.02209 0.01225 0.01132 -0.00608 0.00568 41 1PZ 0.00535 -0.00104 -0.00560 0.00166 0.02090 42 10 C 1S -0.00063 -0.01084 0.00616 0.01073 0.00266 43 1PX 0.00445 -0.01305 0.00094 0.02142 0.00227 44 1PY 0.00097 -0.02708 0.00005 0.02825 0.00275 45 1PZ -0.01540 -0.00121 -0.00239 0.00306 0.01349 46 11 H 1S 0.00285 0.05452 -0.02798 -0.07024 -0.01965 47 12 H 1S -0.00393 -0.01697 0.01039 0.02265 0.00673 48 13 C 1S -0.02149 0.33574 -0.27149 0.41104 -0.05712 49 1PX -0.03224 0.28948 0.03160 0.36618 -0.31966 50 1PY 0.01528 -0.43927 0.36710 -0.35537 -0.02280 51 1PZ 0.03218 0.05924 -0.31674 -0.02013 0.82270 52 14 H 1S 0.00765 -0.00913 -0.01487 -0.01722 -0.00680 53 15 H 1S -0.00291 -0.00727 0.02045 0.00253 0.01040 54 16 H 1S -0.01065 0.03830 -0.01640 -0.04896 -0.01213 55 17 H 1S 0.00821 0.00622 0.00452 -0.00406 0.00564 56 18 H 1S 0.68890 0.02685 0.04009 0.00040 0.00367 57 19 H 1S -0.00019 -0.00096 -0.00401 0.00957 0.00806 21 22 23 24 25 21 6 C 1S 1.11194 22 1PX 0.03101 0.97879 23 1PY -0.00963 -0.00668 0.97446 24 1PZ 0.00464 -0.00490 -0.00728 0.98225 25 7 O 1S 0.00531 0.00008 -0.01559 0.01921 1.87966 26 1PX 0.06072 0.04770 -0.05993 0.02885 0.07554 27 1PY -0.04811 -0.03773 0.04728 -0.02125 -0.09891 28 1PZ 0.00499 -0.00098 -0.01056 0.01009 -0.18754 29 8 S 1S 0.00178 0.00600 -0.00422 -0.00171 0.00550 30 1PX 0.01726 0.01538 -0.02425 0.01137 -0.08502 31 1PY 0.00101 -0.01171 -0.00263 0.02055 -0.23661 32 1PZ -0.01298 -0.02063 -0.00121 0.01850 -0.01423 33 1D 0 0.00576 0.00620 -0.00613 0.00338 -0.02497 34 1D+1 -0.00176 -0.00181 0.01015 -0.00599 0.01223 35 1D-1 -0.00290 -0.00252 0.00398 -0.00094 0.04148 36 1D+2 -0.01356 -0.01420 0.01394 -0.00385 -0.01036 37 1D-2 -0.00583 -0.00400 0.00791 -0.00416 0.04549 38 9 O 1S -0.00327 -0.00320 0.00621 -0.00349 0.01489 39 1PX 0.00513 0.00622 -0.01229 0.00586 -0.00131 40 1PY 0.00188 0.00614 -0.00251 -0.00522 0.11266 41 1PZ 0.00779 0.01164 -0.00823 -0.00384 -0.00491 42 10 C 1S 0.33623 -0.45993 -0.11857 -0.14274 0.00614 43 1PX 0.48898 -0.43581 -0.13245 -0.39120 0.00213 44 1PY 0.13375 -0.13719 0.11562 -0.18239 -0.00357 45 1PZ 0.14880 -0.39426 -0.17504 0.82411 0.02299 46 11 H 1S -0.00946 0.01555 -0.01362 0.00058 0.00038 47 12 H 1S -0.00488 0.00608 0.01759 0.00498 -0.00054 48 13 C 1S -0.01140 -0.00103 -0.01760 -0.00210 0.00271 49 1PX 0.00565 0.00201 -0.00476 -0.00260 0.00032 50 1PY 0.02808 0.01834 0.03322 0.01217 -0.00460 51 1PZ 0.00608 0.00407 0.00487 0.00506 0.00559 52 14 H 1S -0.01596 -0.00504 -0.02442 -0.00512 -0.00067 53 15 H 1S 0.05340 0.01879 0.07399 0.01698 -0.00093 54 16 H 1S -0.01916 -0.02810 0.01827 -0.00938 -0.01119 55 17 H 1S 0.02798 0.03333 -0.02785 -0.00353 0.00889 56 18 H 1S 0.00324 0.00169 0.00034 0.00541 0.00781 57 19 H 1S 0.03912 0.01770 0.04997 0.00894 0.01095 26 27 28 29 30 26 1PX 1.57570 27 1PY -0.22345 1.55202 28 1PZ 0.21624 -0.03564 1.56532 29 8 S 1S 0.12741 0.11280 0.03574 1.85309 30 1PX 0.08524 -0.33347 -0.02458 -0.08561 0.73960 31 1PY -0.31902 -0.55662 -0.22715 0.18220 -0.03188 32 1PZ 0.00895 -0.01727 0.22059 -0.26195 -0.01118 33 1D 0 -0.01716 -0.13525 -0.06345 0.06093 -0.06614 34 1D+1 -0.04880 0.07732 -0.06417 0.00405 0.09339 35 1D-1 0.01677 0.08390 -0.05628 -0.04317 -0.02266 36 1D+2 -0.16498 0.03423 -0.07252 -0.07247 0.12937 37 1D-2 0.03188 0.24815 0.08340 -0.04083 -0.02361 38 9 O 1S -0.04301 0.04937 -0.02170 0.07840 0.33427 39 1PX 0.12872 -0.00021 0.10883 -0.24664 -0.58834 40 1PY 0.09561 0.20462 0.11269 -0.03844 0.14244 41 1PZ 0.03771 -0.04545 -0.04116 0.00281 -0.36842 42 10 C 1S -0.01763 0.00379 0.01672 0.00242 -0.00538 43 1PX -0.00002 0.00092 0.00514 -0.00029 -0.00759 44 1PY 0.01086 -0.00235 -0.00900 -0.00127 -0.00030 45 1PZ -0.09063 0.02105 0.05815 0.01412 -0.00828 46 11 H 1S -0.00688 0.00417 0.00198 -0.00035 -0.00143 47 12 H 1S 0.01569 -0.00931 -0.00454 0.00043 0.00483 48 13 C 1S -0.00014 -0.00226 0.00303 0.00601 -0.00494 49 1PX 0.00615 -0.00378 0.00997 -0.00394 0.01076 50 1PY 0.00279 0.00004 -0.00256 -0.01040 0.00616 51 1PZ -0.01903 0.00665 -0.01876 0.02711 -0.02688 52 14 H 1S 0.00410 -0.00184 -0.00089 -0.00283 -0.00292 53 15 H 1S -0.00164 0.00094 -0.00244 0.00126 -0.00215 54 16 H 1S 0.00082 0.00450 -0.01701 0.01465 -0.03266 55 17 H 1S -0.02127 -0.00382 0.03413 0.01058 -0.00022 56 18 H 1S -0.00542 0.00477 -0.00205 0.00528 -0.01998 57 19 H 1S 0.00975 0.04197 0.01844 0.00056 0.01919 31 32 33 34 35 31 1PY 0.81735 32 1PZ -0.09832 1.03851 33 1D 0 0.09010 -0.02276 0.04855 34 1D+1 -0.03941 -0.00482 0.00625 0.09433 35 1D-1 0.00106 0.05928 -0.01836 -0.01230 0.02514 36 1D+2 -0.00098 0.10652 -0.03719 0.00077 0.01752 37 1D-2 -0.01498 -0.01170 -0.03482 0.02981 0.02593 38 9 O 1S -0.04578 0.11984 -0.02995 0.03821 0.00081 39 1PX 0.22807 -0.45536 0.04680 -0.21692 0.01812 40 1PY 0.51703 0.07019 -0.08538 0.07020 0.10307 41 1PZ 0.09896 0.24404 0.19253 0.24132 -0.06671 42 10 C 1S 0.00462 0.00008 -0.00131 0.00004 -0.00191 43 1PX 0.00041 0.00474 -0.00301 0.00032 0.00015 44 1PY -0.00629 0.00197 -0.00063 -0.00057 0.00162 45 1PZ 0.01938 -0.00940 0.00093 0.00039 -0.00798 46 11 H 1S 0.00166 -0.00037 -0.00026 0.00113 -0.00001 47 12 H 1S -0.00338 -0.00238 0.00138 -0.00125 0.00008 48 13 C 1S 0.00198 0.01660 0.00245 -0.00464 0.00021 49 1PX -0.00259 -0.02587 0.00214 0.00926 -0.00533 50 1PY -0.00590 -0.02908 -0.00284 0.00851 -0.00272 51 1PZ 0.01174 0.10549 0.00394 -0.03159 0.01400 52 14 H 1S -0.00007 -0.00794 -0.00301 0.00155 -0.00063 53 15 H 1S -0.00070 0.00389 0.00088 -0.00048 0.00050 54 16 H 1S -0.09500 0.01076 -0.01227 0.00460 0.01637 55 17 H 1S -0.00291 0.00623 0.00313 -0.00354 -0.00440 56 18 H 1S 0.01529 0.02841 -0.00715 -0.00337 0.00540 57 19 H 1S 0.03760 -0.00495 -0.00221 0.01373 0.01844 36 37 38 39 40 36 1D+2 0.08312 37 1D-2 -0.00200 0.11280 38 9 O 1S 0.05862 -0.00477 1.88290 39 1PX -0.16871 0.02848 0.25759 1.34887 40 1PY 0.05218 0.35380 -0.02458 -0.00690 1.68104 41 1PZ -0.21123 0.03330 0.08469 -0.09469 -0.00837 42 10 C 1S 0.00306 -0.00077 0.00115 -0.00245 -0.00291 43 1PX 0.00366 -0.00018 0.00168 -0.00400 0.00173 44 1PY -0.00018 0.00023 0.00004 -0.00039 0.00444 45 1PZ 0.00456 -0.00074 0.00105 0.00208 -0.01925 46 11 H 1S 0.00082 0.00067 0.00043 -0.00099 -0.00134 47 12 H 1S -0.00310 -0.00087 -0.00106 0.00207 0.00255 48 13 C 1S -0.00161 -0.00066 -0.00103 0.00703 -0.00166 49 1PX -0.00281 0.00196 0.00013 -0.01045 0.00199 50 1PY 0.00416 0.00156 0.00233 -0.01448 0.00423 51 1PZ -0.00483 -0.00324 -0.00634 0.05001 -0.01048 52 14 H 1S 0.00370 -0.00139 0.00213 -0.00773 0.00205 53 15 H 1S -0.00016 0.00092 -0.00019 0.00252 0.00003 54 16 H 1S -0.00184 0.02628 0.00256 0.01166 0.04087 55 17 H 1S -0.00130 0.00152 -0.00159 0.00657 -0.00261 56 18 H 1S 0.00732 -0.00715 0.00321 -0.00268 -0.00936 57 19 H 1S -0.02475 -0.00206 -0.00087 -0.00467 -0.02356 41 42 43 44 45 41 1PZ 1.74679 42 10 C 1S -0.00104 1.12098 43 1PX -0.00220 -0.06285 1.04353 44 1PY 0.00019 -0.01775 -0.03462 1.14181 45 1PZ -0.00132 -0.02060 -0.00021 0.01221 1.01453 46 11 H 1S -0.00091 0.55636 -0.18949 -0.76441 -0.18208 47 12 H 1S 0.00253 0.55445 -0.58764 0.55257 -0.05925 48 13 C 1S -0.00583 -0.01566 0.00598 -0.01398 0.00457 49 1PX 0.01069 0.01551 -0.03300 -0.00194 0.08508 50 1PY 0.01029 0.00612 -0.00455 -0.00314 0.02328 51 1PZ -0.03830 0.00039 0.04378 0.03817 -0.21216 52 14 H 1S 0.00226 0.00052 0.00152 0.01047 0.00110 53 15 H 1S -0.00196 0.00610 -0.00303 0.00353 -0.00221 54 16 H 1S -0.00352 -0.00795 -0.00643 -0.00859 0.00729 55 17 H 1S -0.00050 -0.00281 -0.00736 -0.00116 0.00875 56 18 H 1S -0.00932 0.00369 0.00587 0.00186 -0.00527 57 19 H 1S 0.00180 -0.00552 -0.00675 -0.00400 -0.00194 46 47 48 49 50 46 11 H 1S 0.84101 47 12 H 1S 0.00412 0.84058 48 13 C 1S 0.00544 0.00115 1.12111 49 1PX -0.00648 -0.00449 -0.03519 1.11305 50 1PY 0.00060 -0.00979 0.05482 0.05072 1.07411 51 1PZ 0.00075 -0.00168 -0.00896 0.02689 0.01999 52 14 H 1S -0.00200 0.03231 0.55447 -0.74923 -0.02726 53 15 H 1S 0.00707 -0.00226 0.55667 0.28878 0.72440 54 16 H 1S 0.01854 0.00115 -0.00725 -0.00330 0.01012 55 17 H 1S -0.00256 0.00690 0.00396 0.00525 -0.00270 56 18 H 1S 0.00012 -0.00026 -0.00356 -0.01103 0.00193 57 19 H 1S 0.00868 -0.00231 -0.01013 0.00176 0.01319 51 52 53 54 55 51 1PZ 1.07628 52 14 H 1S -0.30039 0.83486 53 15 H 1S 0.21030 0.00822 0.83819 54 16 H 1S -0.00160 -0.00274 0.00905 0.85071 55 17 H 1S -0.00608 0.00046 -0.00004 -0.00865 0.83068 56 18 H 1S 0.01514 0.00612 -0.00191 -0.01312 -0.00792 57 19 H 1S -0.01093 0.00643 0.01691 0.00801 -0.00843 56 57 56 18 H 1S 0.84560 57 19 H 1S -0.01282 0.81849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09977 2 1PX 0.00000 0.84780 3 1PY 0.00000 0.00000 1.01796 4 1PZ 0.00000 0.00000 0.00000 0.87284 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13461 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06556 7 1PY 0.00000 1.11641 8 1PZ 0.00000 0.00000 1.10627 9 3 C 1S 0.00000 0.00000 0.00000 1.12567 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05461 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05705 12 1PZ 0.00000 1.03199 13 4 C 1S 0.00000 0.00000 1.11027 14 1PX 0.00000 0.00000 0.00000 0.97525 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95439 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02210 17 5 C 1S 0.00000 1.08865 18 1PX 0.00000 0.00000 0.92467 19 1PY 0.00000 0.00000 0.00000 0.94867 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94771 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11194 22 1PX 0.00000 0.97879 23 1PY 0.00000 0.00000 0.97446 24 1PZ 0.00000 0.00000 0.00000 0.98225 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 1.87966 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.57570 27 1PY 0.00000 1.55202 28 1PZ 0.00000 0.00000 1.56532 29 8 S 1S 0.00000 0.00000 0.00000 1.85309 30 1PX 0.00000 0.00000 0.00000 0.00000 0.73960 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.81735 32 1PZ 0.00000 1.03851 33 1D 0 0.00000 0.00000 0.04855 34 1D+1 0.00000 0.00000 0.00000 0.09433 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.02514 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.08312 37 1D-2 0.00000 0.11280 38 9 O 1S 0.00000 0.00000 1.88290 39 1PX 0.00000 0.00000 0.00000 1.34887 40 1PY 0.00000 0.00000 0.00000 0.00000 1.68104 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.74679 42 10 C 1S 0.00000 1.12098 43 1PX 0.00000 0.00000 1.04353 44 1PY 0.00000 0.00000 0.00000 1.14181 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01453 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 11 H 1S 0.84101 47 12 H 1S 0.00000 0.84058 48 13 C 1S 0.00000 0.00000 1.12111 49 1PX 0.00000 0.00000 0.00000 1.11305 50 1PY 0.00000 0.00000 0.00000 0.00000 1.07411 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.07628 52 14 H 1S 0.00000 0.83486 53 15 H 1S 0.00000 0.00000 0.83819 54 16 H 1S 0.00000 0.00000 0.00000 0.85071 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83068 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84560 57 19 H 1S 0.00000 0.81849 Gross orbital populations: 1 1 1 C 1S 1.09977 2 1PX 0.84780 3 1PY 1.01796 4 1PZ 0.87284 5 2 C 1S 1.13461 6 1PX 1.06556 7 1PY 1.11641 8 1PZ 1.10627 9 3 C 1S 1.12567 10 1PX 1.05461 11 1PY 1.05705 12 1PZ 1.03199 13 4 C 1S 1.11027 14 1PX 0.97525 15 1PY 0.95439 16 1PZ 1.02210 17 5 C 1S 1.08865 18 1PX 0.92467 19 1PY 0.94867 20 1PZ 0.94771 21 6 C 1S 1.11194 22 1PX 0.97879 23 1PY 0.97446 24 1PZ 0.98225 25 7 O 1S 1.87966 26 1PX 1.57570 27 1PY 1.55202 28 1PZ 1.56532 29 8 S 1S 1.85309 30 1PX 0.73960 31 1PY 0.81735 32 1PZ 1.03851 33 1D 0 0.04855 34 1D+1 0.09433 35 1D-1 0.02514 36 1D+2 0.08312 37 1D-2 0.11280 38 9 O 1S 1.88290 39 1PX 1.34887 40 1PY 1.68104 41 1PZ 1.74679 42 10 C 1S 1.12098 43 1PX 1.04353 44 1PY 1.14181 45 1PZ 1.01453 46 11 H 1S 0.84101 47 12 H 1S 0.84058 48 13 C 1S 1.12111 49 1PX 1.11305 50 1PY 1.07411 51 1PZ 1.07628 52 14 H 1S 0.83486 53 15 H 1S 0.83819 54 16 H 1S 0.85071 55 17 H 1S 0.83068 56 18 H 1S 0.84560 57 19 H 1S 0.81849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062008 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909697 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 6.572709 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812493 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320847 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841006 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.384550 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850706 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845601 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.818491 Mulliken charges: 1 1 C 0.161631 2 C -0.422855 3 C -0.269315 4 C -0.062008 5 C 0.090303 6 C -0.047431 7 O -0.572709 8 S 1.187507 9 O -0.659602 10 C -0.320847 11 H 0.158994 12 H 0.159421 13 C -0.384550 14 H 0.165137 15 H 0.161806 16 H 0.149294 17 H 0.169317 18 H 0.154399 19 H 0.181509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.241346 3 C -0.099998 4 C 0.092391 5 C 0.090303 6 C -0.047431 7 O -0.572709 8 S 1.187507 9 O -0.659602 10 C -0.002433 13 C -0.057606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264858053D+02 E-N=-6.304227929500D+02 KE=-3.450288767231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531212 -0.498858 18 O -0.525232 -0.499922 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194078 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209994 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147602 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166508 50 V 0.211252 -0.218997 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129242 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288767231D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|SPK15|26-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||DielsAlder2_endoproduct||0,1|C,-0.4940597811,-1.4238554776,- 0.2093226847|C,0.3012563634,0.8610685679,0.8503684103|C,0.074026024,-1 .5138668559,1.1844924821|C,0.4740628241,-0.3458962757,1.7135579328|C,- 1.101177707,0.9449283952,0.3059908714|C,-1.5907502093,-0.3569383262,-0 .2153176105|O,0.535079829,-0.9477949737,-1.1075920229|S,1.3292926344,0 .4896513861,-0.6802470767|O,2.6869169101,0.2346303483,-0.2191455678|C, -2.8297088951,-0.608156158,-0.6377855694|H,-3.1471992291,-1.5714777422 ,-1.0128633822|H,-3.6213114873,0.1288335767,-0.6421758803|C,-1.7994977 31,2.083674138,0.2928050242|H,-2.801914734,2.162835818,-0.1033403705|H ,-1.4268485085,3.0194022197,0.6820236895|H,-0.7937222356,-2.3926939632 ,-0.6556575335|H,0.1531072143,-2.4810866453,1.6582941906|H,0.936402932 ,-0.2258885804,2.6864213332|H,0.6468997869,1.7948435484,1.3287307642|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.863e-009|RMSF= 8.306e-006|Dipole=-1.4274527,0.447126,0.2620044|PG=C01 [X(C8H8O2S1)]|| @ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:30:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endoproduct.chk" ----------------------- DielsAlder2_endoproduct ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4940597811,-1.4238554776,-0.2093226847 C,0,0.3012563634,0.8610685679,0.8503684103 C,0,0.074026024,-1.5138668559,1.1844924821 C,0,0.4740628241,-0.3458962757,1.7135579328 C,0,-1.101177707,0.9449283952,0.3059908714 C,0,-1.5907502093,-0.3569383262,-0.2153176105 O,0,0.535079829,-0.9477949737,-1.1075920229 S,0,1.3292926344,0.4896513861,-0.6802470767 O,0,2.6869169101,0.2346303483,-0.2191455678 C,0,-2.8297088951,-0.608156158,-0.6377855694 H,0,-3.1471992291,-1.5714777422,-1.0128633822 H,0,-3.6213114873,0.1288335767,-0.6421758803 C,0,-1.799497731,2.083674138,0.2928050242 H,0,-2.801914734,2.162835818,-0.1033403705 H,0,-1.4268485085,3.0194022197,0.6820236895 H,0,-0.7937222356,-2.3926939632,-0.6556575335 H,0,0.1531072143,-2.4810866453,1.6582941906 H,0,0.936402932,-0.2258885804,2.6864213332 H,0,0.6468997869,1.7948435484,1.3287307642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5301 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4466 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.108 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4939 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.8808 calculate D2E/DX2 analytically ! ! R8 R(2,19) 1.1046 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0799 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.3359 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.3329 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.697 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4563 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0808 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 108.3786 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.0027 calculate D2E/DX2 analytically ! ! A3 A(3,1,16) 114.9652 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 106.1416 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 114.475 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 103.2986 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 111.1862 calculate D2E/DX2 analytically ! ! A8 A(4,2,8) 104.3265 calculate D2E/DX2 analytically ! ! A9 A(4,2,19) 113.3624 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 103.0452 calculate D2E/DX2 analytically ! ! A11 A(5,2,19) 113.6192 calculate D2E/DX2 analytically ! ! A12 A(8,2,19) 110.3841 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 115.1134 calculate D2E/DX2 analytically ! ! A14 A(1,3,17) 119.1182 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 125.7454 calculate D2E/DX2 analytically ! ! A16 A(2,4,3) 116.1358 calculate D2E/DX2 analytically ! ! A17 A(2,4,18) 118.5909 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 125.2338 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 112.6318 calculate D2E/DX2 analytically ! ! A20 A(2,5,13) 122.5185 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 124.8457 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 111.9343 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 122.4163 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.6478 calculate D2E/DX2 analytically ! ! A25 A(1,7,8) 117.0874 calculate D2E/DX2 analytically ! ! A26 A(2,8,7) 96.6843 calculate D2E/DX2 analytically ! ! A27 A(2,8,9) 106.6462 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 111.5746 calculate D2E/DX2 analytically ! ! A29 A(6,10,11) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(6,10,12) 123.5851 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 112.9984 calculate D2E/DX2 analytically ! ! A32 A(5,13,14) 123.4292 calculate D2E/DX2 analytically ! ! A33 A(5,13,15) 123.6929 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 112.8765 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,4) -52.3276 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,17) 129.3176 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 62.776 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,17) -115.5788 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) 178.1604 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,17) -0.1944 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,5) 54.2704 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) -125.2994 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -62.6885 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 117.7417 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,5) -175.9453 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,10) 4.4849 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -52.9816 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) 63.5585 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,8) -175.6716 calculate D2E/DX2 analytically ! ! D16 D(5,2,4,3) 50.6873 calculate D2E/DX2 analytically ! ! D17 D(5,2,4,18) -131.4792 calculate D2E/DX2 analytically ! ! D18 D(8,2,4,3) -59.729 calculate D2E/DX2 analytically ! ! D19 D(8,2,4,18) 118.1045 calculate D2E/DX2 analytically ! ! D20 D(19,2,4,3) -179.8557 calculate D2E/DX2 analytically ! ! D21 D(19,2,4,18) -2.0222 calculate D2E/DX2 analytically ! ! D22 D(4,2,5,6) -45.2133 calculate D2E/DX2 analytically ! ! D23 D(4,2,5,13) 135.4818 calculate D2E/DX2 analytically ! ! D24 D(8,2,5,6) 66.0232 calculate D2E/DX2 analytically ! ! D25 D(8,2,5,13) -113.2816 calculate D2E/DX2 analytically ! ! D26 D(19,2,5,6) -174.5344 calculate D2E/DX2 analytically ! ! D27 D(19,2,5,13) 6.1607 calculate D2E/DX2 analytically ! ! D28 D(4,2,8,7) 57.7481 calculate D2E/DX2 analytically ! ! D29 D(4,2,8,9) -57.1789 calculate D2E/DX2 analytically ! ! D30 D(5,2,8,7) -58.4868 calculate D2E/DX2 analytically ! ! D31 D(5,2,8,9) -173.4138 calculate D2E/DX2 analytically ! ! D32 D(19,2,8,7) 179.8558 calculate D2E/DX2 analytically ! ! D33 D(19,2,8,9) 64.9288 calculate D2E/DX2 analytically ! ! D34 D(1,3,4,2) -0.0943 calculate D2E/DX2 analytically ! ! D35 D(1,3,4,18) -177.7653 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,2) 178.1348 calculate D2E/DX2 analytically ! ! D37 D(17,3,4,18) 0.4638 calculate D2E/DX2 analytically ! ! D38 D(2,5,6,1) -6.2328 calculate D2E/DX2 analytically ! ! D39 D(2,5,6,10) 173.3202 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) 173.0529 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,10) -7.394 calculate D2E/DX2 analytically ! ! D42 D(2,5,13,14) 179.3344 calculate D2E/DX2 analytically ! ! D43 D(2,5,13,15) -1.1193 calculate D2E/DX2 analytically ! ! D44 D(6,5,13,14) 0.1162 calculate D2E/DX2 analytically ! ! D45 D(6,5,13,15) 179.6625 calculate D2E/DX2 analytically ! ! D46 D(1,6,10,11) -0.6043 calculate D2E/DX2 analytically ! ! D47 D(1,6,10,12) 179.446 calculate D2E/DX2 analytically ! ! D48 D(5,6,10,11) 179.8869 calculate D2E/DX2 analytically ! ! D49 D(5,6,10,12) -0.0629 calculate D2E/DX2 analytically ! ! D50 D(1,7,8,2) -3.9228 calculate D2E/DX2 analytically ! ! D51 D(1,7,8,9) 106.9621 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 -0.494060 -1.423855 -0.209323 2 6 0 0.301256 0.861069 0.850368 3 6 0 0.074026 -1.513867 1.184492 4 6 0 0.474063 -0.345896 1.713558 5 6 0 -1.101178 0.944928 0.305991 6 6 0 -1.590750 -0.356938 -0.215318 7 8 0 0.535080 -0.947795 -1.107592 8 16 0 1.329293 0.489651 -0.680247 9 8 0 2.686917 0.234630 -0.219146 10 6 0 -2.829709 -0.608156 -0.637786 11 1 0 -3.147199 -1.571478 -1.012863 12 1 0 -3.621311 0.128834 -0.642176 13 6 0 -1.799498 2.083674 0.292805 14 1 0 -2.801915 2.162836 -0.103340 15 1 0 -1.426849 3.019402 0.682024 16 1 0 -0.793722 -2.392694 -0.655658 17 1 0 0.153107 -2.481087 1.658294 18 1 0 0.936403 -0.225889 2.686421 19 1 0 0.646900 1.794844 1.328731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641278 0.000000 3 C 1.507828 2.409064 0.000000 4 C 2.407639 1.493895 1.343166 0.000000 5 C 2.499055 1.506719 2.863310 2.475653 0.000000 6 C 1.530058 2.489762 2.463622 2.825621 1.485362 7 O 1.446599 2.675868 2.405548 2.885289 2.873666 8 S 2.684752 1.880849 3.011151 2.675792 2.662166 9 O 3.587378 2.688431 3.443057 2.994842 3.889724 10 C 2.510817 3.765125 3.545798 4.063558 2.508108 11 H 2.776080 4.613107 3.899742 4.695632 3.501126 12 H 3.518225 4.260328 4.437421 4.748362 2.813557 13 C 3.776118 2.493754 4.153011 3.618070 1.335877 14 H 4.266355 3.497689 4.842282 4.508535 2.131515 15 H 4.626784 2.770034 4.801628 4.000345 2.133285 16 H 1.107998 3.748875 2.216185 3.377846 3.486979 17 H 2.241552 3.441612 1.079933 2.159885 3.890955 18 H 3.444805 2.226202 2.158326 1.083800 3.344996 19 H 3.745320 1.104643 3.361035 2.181910 2.196390 6 7 8 9 10 6 C 0.000000 7 O 2.380004 0.000000 8 S 3.075634 1.696953 0.000000 9 O 4.318380 2.611105 1.456295 0.000000 10 C 1.332895 3.414363 4.301660 5.596312 0.000000 11 H 2.129253 3.735925 4.939420 6.158646 1.081421 12 H 2.131047 4.318719 4.963882 6.323282 1.081577 13 C 2.501670 4.074453 3.643771 4.879444 3.028743 14 H 2.797985 4.671197 4.494357 5.818819 2.822198 15 H 3.497393 4.773944 3.981424 5.048775 4.107200 16 H 2.230124 2.014372 3.579904 4.382719 2.707422 17 H 3.326179 3.185438 3.959479 4.161741 4.204408 18 H 3.850164 3.882879 3.464219 3.423258 5.037864 19 H 3.467179 3.670182 2.491020 2.998642 4.661373 11 12 13 14 15 11 H 0.000000 12 H 1.803677 0.000000 13 C 4.108674 2.831006 0.000000 14 H 3.858957 2.258079 1.080758 0.000000 15 H 5.187333 3.863232 1.079790 1.800364 0.000000 16 H 2.518104 3.788607 4.684980 5.009066 5.610795 17 H 4.342176 5.133233 5.149201 5.779405 5.805579 18 H 5.671959 5.654922 4.306812 5.240591 4.487146 19 H 5.586624 4.987754 2.672345 3.752408 2.493633 16 17 18 19 16 H 0.000000 17 H 2.501734 0.000000 18 H 4.342565 2.599330 0.000000 19 H 4.852696 4.316946 2.451631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.401732 -1.457390 -0.055163 2 6 0 0.334553 0.960018 0.713196 3 6 0 0.171279 -1.361353 1.336232 4 6 0 0.541118 -0.127374 1.716508 5 6 0 -1.070681 0.939923 0.169950 6 6 0 -1.526445 -0.428297 -0.185798 7 8 0 0.612609 -1.067987 -1.010217 8 16 0 1.369111 0.431231 -0.765880 9 8 0 2.733943 0.270151 -0.284134 10 6 0 -2.759102 -0.761648 -0.567950 11 1 0 -3.051571 -1.771591 -0.820834 12 1 0 -3.570050 -0.051707 -0.658258 13 6 0 -1.799091 2.049831 0.021329 14 1 0 -2.804034 2.053677 -0.376304 15 1 0 -1.450721 3.035570 0.291333 16 1 0 -0.676371 -2.481055 -0.378187 17 1 0 0.277007 -2.260959 1.924268 18 1 0 1.002005 0.122781 2.664996 19 1 0 0.656153 1.954015 1.072053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800489 0.8638628 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.759163016379 -2.754068427866 -0.104242933400 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 0.632212740604 1.814170203801 1.347745622984 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 0.323669585757 -2.572583396929 2.525112635953 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 1.022564923851 -0.240701037892 3.243729440862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.023293367898 1.776196186562 0.321159430575 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 -2.884562083018 -0.809363173684 -0.351106879287 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 O7 Shell 7 SP 6 bf 25 - 28 1.157662311018 -2.018202305312 -1.909033689839 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S8 Shell 8 SPD 6 bf 29 - 37 2.587244496088 0.814908378149 -1.447303735884 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 38 - 41 5.166404385040 0.510510716906 -0.536936078412 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 42 - 45 -5.213947282913 -1.439306090845 -1.073270033751 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 H11 Shell 11 S 6 bf 46 - 46 -5.766632615025 -3.347821007574 -1.551150695787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 47 - 47 -6.746416541153 -0.097712500236 -1.243928061044 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 C13 Shell 13 SP 6 bf 48 - 51 -3.399789617450 3.873619012042 0.040306090005 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 H14 Shell 14 S 6 bf 52 - 52 -5.298857191856 3.880886671035 -0.711110924836 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 H15 Shell 15 S 6 bf 53 - 53 -2.741465798190 5.736396437477 0.550538946700 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 54 - 54 -1.278156842800 -4.688513915900 -0.714669796600 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 H17 Shell 17 S 6 bf 55 - 55 0.523467843839 -4.272592684292 3.636339411795 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 H18 Shell 18 S 6 bf 56 - 56 1.893514865695 0.232023295131 5.036111741783 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 H19 Shell 19 S 6 bf 57 - 57 1.239949478288 3.692552710096 2.025887054487 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 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264858053 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 3\Diels-Alder2\DA2_endoTS\DA2_endoproduct.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=1902639. 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) = -0.340880981004E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 2 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 3 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 4 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 10 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 11 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 12 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 13 4 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 14 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 15 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 16 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 17 5 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 18 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 19 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 20 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 21 6 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 22 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 23 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 24 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 25 7 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 26 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 27 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 28 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01496 29 8 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 30 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 31 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 32 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 33 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 34 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 35 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 36 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 37 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 38 9 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 39 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 40 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 41 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 42 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 43 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 44 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 45 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 46 11 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 47 12 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 48 13 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 49 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 50 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 51 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 52 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 53 15 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 54 16 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 55 17 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 56 18 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 57 19 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 2 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 3 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 4 1PZ 0.05293 0.04191 0.22029 -0.08915 0.13363 5 2 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 6 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 10 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 11 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 12 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 13 4 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 14 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 15 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 16 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 17 5 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 18 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 19 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 20 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 21 6 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 22 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 23 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 24 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 25 7 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 26 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 27 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 28 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 29 8 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 30 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 31 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 32 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 33 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 34 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 35 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 36 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 37 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 38 9 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 39 1PX 0.01297 0.00863 -0.08991 0.11358 0.08424 40 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00530 41 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 42 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 43 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 44 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 45 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 46 11 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 47 12 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 48 13 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 49 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 50 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 51 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 52 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 53 15 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 54 16 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 55 17 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 56 18 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 57 19 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.00126 -0.01551 -0.11531 0.14878 -0.06308 2 1PX -0.25006 -0.19379 0.13711 0.00345 0.13983 3 1PY -0.17610 0.15806 0.02748 -0.27358 -0.03255 4 1PZ -0.03733 0.22180 0.12650 0.24241 0.03648 5 2 C 1S 0.04940 0.08060 0.19597 -0.00045 -0.02596 6 1PX -0.01598 -0.17586 0.24391 0.01974 0.00421 7 1PY 0.29225 -0.02258 0.11277 -0.09261 -0.05147 8 1PZ 0.04988 0.10076 0.06243 0.31693 0.05829 9 3 C 1S 0.08083 0.02115 0.14424 -0.08260 0.01878 10 1PX -0.01899 -0.14121 -0.00184 -0.15213 0.05471 11 1PY -0.25495 0.08226 -0.20257 -0.09705 0.26860 12 1PZ 0.24355 -0.09893 -0.04169 -0.27687 -0.13513 13 4 C 1S 0.00902 -0.06714 -0.14924 0.06423 0.01159 14 1PX 0.06431 -0.16360 0.00822 0.01538 -0.09715 15 1PY 0.02439 0.03269 0.06276 0.32752 -0.13338 16 1PZ 0.28172 -0.16036 -0.17328 -0.02150 -0.27057 17 5 C 1S 0.03329 -0.10628 -0.17836 0.05524 -0.01196 18 1PX 0.01970 0.18517 -0.07084 -0.20637 -0.07847 19 1PY 0.11676 0.02050 -0.18751 -0.01655 0.23574 20 1PZ 0.02924 0.15171 -0.04175 0.07822 0.08283 21 6 C 1S 0.14629 0.03717 0.15426 -0.07452 0.02422 22 1PX -0.08621 0.07304 -0.19184 -0.06748 -0.32712 23 1PY -0.15600 -0.23892 0.13163 0.10550 -0.12320 24 1PZ -0.03770 0.07762 -0.00158 0.14011 -0.04698 25 7 O 1S 0.14381 0.06245 0.09026 0.00957 0.03555 26 1PX 0.12901 0.23500 0.06246 0.33731 0.08871 27 1PY 0.02797 0.27167 -0.08172 0.01511 -0.21998 28 1PZ -0.26955 -0.14058 0.02529 -0.01771 0.09489 29 8 S 1S 0.06061 -0.17636 -0.11822 -0.01154 -0.01947 30 1PX 0.04082 -0.05582 -0.04510 0.10706 0.14837 31 1PY -0.01359 -0.23158 0.05834 -0.23102 0.01211 32 1PZ -0.13332 -0.12975 0.13752 -0.10400 0.06192 33 1D 0 -0.01130 -0.02151 0.02217 -0.01222 0.00333 34 1D+1 0.01378 0.00061 -0.01155 0.01213 0.00841 35 1D-1 0.02064 0.01052 0.01220 -0.00752 -0.01559 36 1D+2 -0.00897 -0.03301 -0.02009 -0.02770 0.01296 37 1D-2 -0.00077 0.02297 -0.00267 -0.00113 -0.01943 38 9 O 1S -0.03708 0.22996 0.08771 -0.08801 -0.15129 39 1PX -0.01614 0.20700 0.08590 -0.06663 -0.18642 40 1PY 0.00528 -0.13543 0.02606 -0.13329 0.02426 41 1PZ -0.07670 0.00779 0.12815 -0.09247 -0.04945 42 10 C 1S -0.10069 0.01948 -0.06204 -0.01612 0.00052 43 1PX 0.30207 0.03516 0.20735 -0.11157 0.36049 44 1PY -0.06320 -0.18003 0.28934 0.10667 -0.01682 45 1PZ 0.07509 0.02291 0.11618 0.05775 0.12419 46 11 H 1S -0.07566 0.10240 -0.26616 -0.05697 -0.08301 47 12 H 1S -0.22995 -0.08175 -0.01237 0.09281 -0.21520 48 13 C 1S -0.04496 0.08481 0.02515 -0.02955 -0.00249 49 1PX 0.16133 0.00329 -0.26620 -0.08169 0.26337 50 1PY -0.03420 0.27755 0.13831 -0.23083 -0.07131 51 1PZ 0.06160 0.07001 -0.08254 0.01780 0.13994 52 14 H 1S -0.13950 0.02441 0.19692 0.03148 -0.21421 53 15 H 1S 0.00294 0.21477 0.03504 -0.16851 0.03125 54 16 H 1S 0.15531 -0.11012 -0.12872 0.19687 -0.04781 55 17 H 1S 0.25732 -0.07537 0.16994 -0.09517 -0.19149 56 18 H 1S 0.18451 -0.16344 -0.16273 0.07913 -0.21232 57 19 H 1S 0.19899 0.01717 0.22274 0.00942 -0.03234 16 17 18 19 20 O O O O O Eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 1 1 C 1S 0.04487 0.05498 -0.00848 0.11904 0.00550 2 1PX 0.07221 0.19136 -0.02774 -0.14920 -0.07516 3 1PY 0.10145 0.27201 0.32574 -0.08024 0.03180 4 1PZ 0.06560 0.09070 0.09218 -0.00021 0.24266 5 2 C 1S -0.04104 -0.09106 0.00859 -0.00475 -0.10060 6 1PX 0.23258 -0.07819 0.15581 0.06459 0.21643 7 1PY 0.07117 0.25051 0.30696 0.21295 -0.09222 8 1PZ -0.05093 0.11554 0.20056 -0.07024 -0.07494 9 3 C 1S -0.01420 -0.00061 0.08148 0.00271 0.00249 10 1PX 0.06798 -0.04621 -0.08788 -0.03923 -0.12826 11 1PY -0.05120 -0.07553 0.09136 0.33315 -0.02265 12 1PZ -0.11621 -0.12069 -0.03702 -0.04142 -0.16395 13 4 C 1S 0.00373 -0.02070 -0.05596 0.03257 0.01583 14 1PX 0.19481 0.07464 -0.08551 -0.09169 0.08925 15 1PY 0.02257 0.06088 -0.05584 -0.23792 0.07837 16 1PZ 0.07332 0.26038 -0.03360 -0.01377 0.06835 17 5 C 1S -0.00616 -0.03107 -0.02991 -0.07497 0.01061 18 1PX -0.16489 0.03407 -0.21751 -0.00907 -0.15001 19 1PY 0.24029 -0.01973 0.06196 0.15923 -0.05098 20 1PZ -0.15033 0.07489 -0.00559 -0.05584 -0.04937 21 6 C 1S -0.02436 0.07103 0.01655 -0.04710 0.04956 22 1PX -0.04756 0.02483 0.18457 -0.02953 0.08274 23 1PY -0.09348 0.04163 -0.09299 -0.07163 0.05463 24 1PZ -0.10565 0.04053 0.07955 -0.04400 0.19948 25 7 O 1S -0.14146 -0.10392 0.07260 0.01412 0.17952 26 1PX 0.02394 -0.06355 -0.10257 -0.06194 0.12411 27 1PY 0.28754 0.08382 0.01627 0.15709 -0.11566 28 1PZ 0.27873 0.33609 -0.06557 -0.22204 -0.26198 29 8 S 1S -0.06227 -0.00934 -0.01783 0.09106 0.01112 30 1PX -0.25402 0.12906 0.16125 -0.10834 -0.05422 31 1PY -0.15031 -0.07958 0.11306 0.08575 0.26345 32 1PZ 0.15313 -0.09495 -0.09837 -0.16702 0.15225 33 1D 0 0.01589 -0.04265 -0.01986 -0.00325 0.04307 34 1D+1 -0.01130 0.01466 0.02280 -0.01957 0.03166 35 1D-1 0.00050 -0.02161 0.01188 0.02810 0.03544 36 1D+2 -0.06881 0.01431 0.02651 -0.01625 -0.02205 37 1D-2 0.02308 0.01088 0.02613 0.02581 0.05589 38 9 O 1S 0.21692 -0.09527 -0.10077 0.11042 0.02542 39 1PX 0.24857 -0.11814 -0.11065 0.22969 0.01757 40 1PY -0.16214 -0.03445 0.17936 0.08177 0.41715 41 1PZ 0.30438 -0.17670 -0.17127 -0.06583 0.31737 42 10 C 1S -0.00013 0.03813 -0.01386 -0.00883 -0.00256 43 1PX 0.11640 -0.07852 -0.09208 -0.10879 -0.14018 44 1PY -0.09850 0.24030 -0.25001 0.43808 -0.05471 45 1PZ -0.02879 0.03803 -0.04066 0.03171 0.07370 46 11 H 1S 0.04272 -0.13674 0.18034 -0.28843 0.05394 47 12 H 1S -0.10693 0.16079 -0.06084 0.26499 0.03526 48 13 C 1S 0.00183 -0.02922 0.00653 -0.02506 0.01516 49 1PX 0.15920 0.22985 -0.15458 0.06298 0.24603 50 1PY -0.27185 0.24372 -0.29397 -0.08451 0.10739 51 1PZ -0.03785 0.16284 -0.05723 -0.03281 0.12294 52 14 H 1S -0.10252 -0.19866 0.11111 -0.03158 -0.20123 53 15 H 1S -0.14490 0.22893 -0.22851 -0.05989 0.16672 54 16 H 1S -0.07096 -0.21968 -0.24114 0.13895 -0.06065 55 17 H 1S -0.01796 -0.00751 -0.03191 -0.22370 -0.06285 56 18 H 1S 0.11315 0.19125 -0.08807 -0.06129 0.10242 57 19 H 1S 0.05574 0.13284 0.27562 0.13301 -0.07725 21 22 23 24 25 O O O O O Eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.02217 -0.00361 0.01186 -0.01512 0.00736 2 1PX 0.00360 0.23749 -0.04172 0.04419 0.03796 3 1PY -0.10960 -0.06184 0.10907 -0.17016 -0.16413 4 1PZ 0.09342 0.16000 0.01708 -0.18942 -0.04459 5 2 C 1S -0.01626 0.00876 -0.01049 -0.03215 -0.06067 6 1PX -0.03799 -0.14766 -0.26826 0.09998 -0.16468 7 1PY 0.35196 -0.02320 -0.02852 0.10909 0.11470 8 1PZ -0.23816 -0.14395 -0.10584 0.08731 0.24510 9 3 C 1S -0.03807 -0.00896 -0.02923 -0.03597 0.00458 10 1PX 0.03941 -0.05391 -0.15850 0.12576 -0.09831 11 1PY 0.26627 -0.00163 -0.02530 0.08184 0.07797 12 1PZ -0.08001 -0.21017 0.08236 0.15656 0.06860 13 4 C 1S -0.01904 0.03714 -0.02086 -0.02037 0.01190 14 1PX 0.06869 0.04127 -0.11493 -0.03219 -0.22467 15 1PY -0.29992 0.05552 0.02148 -0.13304 -0.00403 16 1PZ 0.22756 0.16438 0.20453 -0.05541 0.01600 17 5 C 1S 0.04267 0.02133 -0.01761 0.02205 0.02313 18 1PX 0.11705 0.14550 0.10821 -0.27440 0.02946 19 1PY -0.16030 -0.02321 0.16153 -0.20871 -0.07975 20 1PZ -0.06036 -0.00862 0.34840 0.31812 -0.06106 21 6 C 1S 0.04502 -0.04692 -0.06417 0.00832 -0.02636 22 1PX 0.04143 -0.20540 -0.15156 -0.08783 0.00879 23 1PY 0.08678 0.03517 -0.28917 0.16695 0.17841 24 1PZ 0.09827 -0.01728 0.20604 0.33121 -0.29751 25 7 O 1S 0.03692 -0.00329 0.02059 -0.08658 -0.03930 26 1PX 0.35973 0.05909 -0.07330 -0.09681 0.08270 27 1PY -0.24665 -0.01253 0.05765 0.15639 0.29640 28 1PZ 0.09332 0.14328 0.09558 0.18013 0.18390 29 8 S 1S -0.07124 0.14512 -0.01673 0.12891 -0.06814 30 1PX 0.03055 -0.06792 -0.02950 -0.10811 0.04389 31 1PY -0.08805 0.22459 0.02887 0.00575 -0.06962 32 1PZ 0.14813 -0.24465 0.17277 -0.07140 0.00848 33 1D 0 0.00913 -0.03323 0.00584 0.00147 -0.03430 34 1D+1 0.00819 -0.08121 0.06262 -0.01841 0.12058 35 1D-1 -0.00661 0.01841 -0.00652 -0.00042 0.01103 36 1D+2 -0.03713 -0.00359 0.00047 -0.04169 -0.02167 37 1D-2 -0.06633 0.06097 0.03349 0.04158 0.15682 38 9 O 1S -0.03188 0.09374 -0.02052 0.05994 -0.02148 39 1PX -0.11448 0.36689 -0.17118 0.19812 -0.16247 40 1PY -0.19975 0.34802 0.13102 0.03673 0.46009 41 1PZ 0.16548 -0.31786 0.32136 0.01559 0.31250 42 10 C 1S -0.01123 0.02661 0.01382 -0.01788 -0.00017 43 1PX -0.02533 0.19611 0.01003 -0.08255 0.10683 44 1PY -0.12403 -0.13140 0.12149 -0.16729 0.00623 45 1PZ 0.02287 0.05117 0.25335 0.22778 -0.29182 46 11 H 1S 0.08825 0.05803 -0.13914 0.10172 0.03565 47 12 H 1S -0.05125 -0.16598 0.06188 -0.07218 -0.04783 48 13 C 1S -0.03325 -0.00814 0.00310 -0.01222 -0.02547 49 1PX -0.14455 -0.14440 -0.24715 -0.08287 -0.01101 50 1PY 0.09341 0.00581 -0.17669 0.05165 0.06951 51 1PZ -0.10675 -0.10672 0.10806 0.36786 -0.05473 52 14 H 1S 0.11157 0.12237 0.15999 -0.06286 0.00813 53 15 H 1S -0.00242 -0.05956 -0.17621 0.09243 0.02755 54 16 H 1S 0.07334 -0.03885 -0.08117 0.16962 0.14691 55 17 H 1S -0.22865 -0.09851 0.02097 0.00196 -0.02871 56 18 H 1S 0.11678 0.16360 0.09867 -0.09523 -0.06683 57 19 H 1S 0.16489 -0.07898 -0.12108 0.11238 0.08045 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 -0.01176 1 1 C 1S 0.01210 0.02832 -0.01531 0.01753 0.03199 2 1PX -0.21293 -0.02876 -0.01289 0.06662 0.09855 3 1PY 0.09035 -0.00665 -0.07764 0.08657 0.03563 4 1PZ -0.14827 0.02971 -0.04712 -0.07826 -0.08933 5 2 C 1S 0.03651 0.00634 0.01490 -0.10613 0.04913 6 1PX 0.05257 -0.13384 0.00441 -0.21804 0.07273 7 1PY -0.08047 0.04757 -0.00002 0.06903 -0.01759 8 1PZ -0.00215 -0.00672 0.04899 0.32577 -0.10459 9 3 C 1S -0.07400 0.00703 -0.02545 0.00426 0.02501 10 1PX 0.16813 0.54887 0.03755 0.19928 -0.04168 11 1PY -0.04317 -0.07786 0.00535 -0.03842 -0.00036 12 1PZ 0.22880 -0.27570 0.06859 -0.04227 -0.02489 13 4 C 1S -0.00329 -0.01311 0.01707 0.02281 0.03011 14 1PX 0.06021 0.53385 -0.00414 0.03830 -0.06766 15 1PY -0.02072 -0.11881 0.00771 0.04642 0.05244 16 1PZ -0.10726 -0.18256 -0.05854 -0.10302 -0.00757 17 5 C 1S -0.01928 0.05238 0.01282 0.00405 -0.01091 18 1PX 0.00464 0.09748 0.12783 0.07457 0.13689 19 1PY 0.08495 -0.00803 0.01540 0.02616 0.05381 20 1PZ 0.00481 0.15519 -0.34785 -0.06971 -0.37862 21 6 C 1S 0.08340 0.01110 -0.02195 0.03794 0.00106 22 1PX 0.19909 0.02633 -0.13502 0.03689 0.10034 23 1PY -0.20941 -0.04910 -0.00802 -0.06640 0.05393 24 1PZ 0.02526 -0.02481 0.35341 0.06178 -0.35684 25 7 O 1S 0.00759 0.00449 -0.00523 -0.05325 -0.06925 26 1PX 0.52068 -0.03907 -0.11295 0.05375 0.08111 27 1PY -0.18725 0.20728 0.22979 -0.24884 -0.05519 28 1PZ 0.40909 -0.19294 0.07859 0.00654 -0.06031 29 8 S 1S -0.04284 -0.14373 -0.16288 0.35758 -0.06037 30 1PX 0.06344 0.08240 0.05410 -0.01157 -0.01355 31 1PY -0.01321 -0.07440 -0.10556 0.15060 -0.15550 32 1PZ 0.05508 -0.02457 0.05135 -0.42045 -0.21869 33 1D 0 -0.02933 -0.02846 -0.05012 0.10040 0.02108 34 1D+1 -0.07153 0.05809 0.03232 0.07736 0.02999 35 1D-1 0.01171 0.02404 0.01594 -0.08282 0.01497 36 1D+2 -0.04899 0.03826 0.05185 -0.12650 0.04745 37 1D-2 0.05891 0.06753 0.06113 -0.03554 -0.01055 38 9 O 1S -0.00899 -0.02656 -0.02098 0.02249 0.02509 39 1PX 0.18023 -0.14046 -0.12812 0.08646 -0.09079 40 1PY 0.30171 0.20994 0.13549 -0.11518 0.08820 41 1PZ -0.16121 0.00418 -0.08855 0.45288 0.06182 42 10 C 1S -0.02737 0.00197 0.00210 0.00207 0.00793 43 1PX -0.11650 0.00901 -0.11391 -0.03829 -0.11751 44 1PY 0.09356 0.02806 -0.08890 -0.01051 -0.08284 45 1PZ -0.00648 -0.01971 0.48203 0.11337 0.48843 46 11 H 1S -0.06794 -0.02048 0.00607 -0.00909 -0.00228 47 12 H 1S 0.12090 0.01859 -0.01448 0.01700 0.00019 48 13 C 1S 0.02225 -0.01380 -0.00071 -0.00627 0.00106 49 1PX 0.03165 -0.11172 0.18733 0.05874 -0.18818 50 1PY -0.06353 -0.01032 0.07180 0.02396 -0.06443 51 1PZ -0.00383 0.09721 -0.47560 -0.20433 0.47598 52 14 H 1S -0.00314 0.05662 -0.00254 0.01803 -0.00310 53 15 H 1S -0.03090 -0.02918 0.00673 -0.01456 0.00283 54 16 H 1S 0.01505 0.02389 0.07703 -0.06627 -0.01397 55 17 H 1S 0.10918 -0.02396 0.01769 0.03507 0.00937 56 18 H 1S -0.07406 0.02893 -0.03965 -0.05218 0.00568 57 19 H 1S -0.02885 0.00412 0.02499 0.02929 0.01770 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01384 0.03073 0.04616 0.05558 1 1 C 1S -0.04956 -0.04462 -0.05251 0.02627 0.03274 2 1PX -0.14504 -0.06642 -0.14490 0.03509 0.04699 3 1PY -0.06500 -0.05503 -0.03121 0.02237 0.04224 4 1PZ 0.12969 0.08194 0.06952 -0.03636 -0.08475 5 2 C 1S 0.05096 -0.07434 -0.14220 0.11867 0.08303 6 1PX 0.10480 -0.13403 -0.19328 0.18195 0.07514 7 1PY -0.04869 0.03961 0.07887 -0.07797 -0.05596 8 1PZ -0.12726 0.13508 0.27221 -0.23582 -0.11756 9 3 C 1S -0.02310 -0.00345 0.03766 -0.00131 0.02761 10 1PX -0.20286 0.44247 -0.27802 0.19961 -0.10014 11 1PY 0.04426 -0.06909 0.03743 -0.03618 0.00098 12 1PZ 0.13458 -0.18134 0.05354 -0.09252 -0.01870 13 4 C 1S 0.04565 0.02547 -0.00672 -0.00331 -0.03079 14 1PX 0.25552 -0.40394 0.32365 -0.26243 0.05568 15 1PY -0.00497 0.08966 -0.07638 0.03992 -0.05417 16 1PZ -0.16431 0.15150 -0.12962 0.11497 0.00802 17 5 C 1S 0.02943 -0.04738 0.06177 0.02366 -0.02088 18 1PX 0.07245 -0.06070 0.09165 0.02464 -0.21684 19 1PY 0.00293 -0.00049 0.01654 -0.01069 -0.06015 20 1PZ -0.09391 -0.08541 -0.02869 0.05114 0.52197 21 6 C 1S -0.02094 0.04447 -0.02834 -0.00114 -0.00345 22 1PX -0.04348 0.08159 0.03209 0.00669 0.11135 23 1PY 0.00415 -0.03197 0.09143 0.00555 0.09270 24 1PZ 0.07315 -0.12246 -0.27091 -0.01652 -0.45467 25 7 O 1S 0.14730 0.09730 0.08218 0.03745 -0.01749 26 1PX 0.04817 0.10428 -0.08325 -0.01052 0.12867 27 1PY 0.23239 0.15002 0.06108 0.21872 0.04344 28 1PZ 0.30121 0.04456 0.03768 -0.01456 -0.01368 29 8 S 1S -0.16503 -0.03671 0.14570 -0.02026 -0.08277 30 1PX 0.06414 -0.19177 0.23877 0.67706 -0.08094 31 1PY 0.49977 0.46076 0.15634 0.05274 0.08984 32 1PZ -0.36681 0.24851 0.42402 -0.07589 -0.14270 33 1D 0 -0.04343 -0.13754 -0.01687 0.11592 -0.01186 34 1D+1 0.07411 0.05945 -0.08626 -0.18925 0.03477 35 1D-1 -0.06065 -0.02295 -0.02750 0.06124 0.01523 36 1D+2 -0.00317 0.00085 -0.18171 -0.24785 0.03758 37 1D-2 -0.02202 -0.01824 0.06738 0.08944 -0.02240 38 9 O 1S 0.05332 0.04493 -0.10650 -0.14513 0.04515 39 1PX -0.25517 -0.08843 0.27816 0.19931 -0.12487 40 1PY -0.21329 -0.18882 -0.11488 -0.08897 -0.01592 41 1PZ 0.06490 -0.14642 -0.04473 0.19483 -0.00080 42 10 C 1S -0.00317 -0.01592 -0.00034 0.00370 -0.00172 43 1PX 0.02353 -0.05412 -0.06405 0.00195 -0.09455 44 1PY 0.01782 -0.02636 -0.04113 -0.00049 -0.05989 45 1PZ -0.09226 0.12480 0.24577 0.01610 0.34467 46 11 H 1S -0.00021 -0.00643 0.00337 0.00014 0.00380 47 12 H 1S -0.00203 0.01677 -0.00835 0.00015 -0.00494 48 13 C 1S -0.00173 0.00203 -0.02818 0.01009 0.00684 49 1PX -0.04884 -0.02127 -0.04372 0.02006 0.15654 50 1PY -0.01314 -0.01066 0.02560 -0.00513 0.04506 51 1PZ 0.11985 0.05961 0.05000 -0.02753 -0.38399 52 14 H 1S 0.00553 -0.01548 0.01923 0.00461 -0.00535 53 15 H 1S 0.00124 0.00689 -0.00598 -0.00125 -0.00070 54 16 H 1S 0.06101 0.03805 0.00896 0.03110 0.00881 55 17 H 1S 0.00110 -0.00297 -0.02400 0.00630 -0.00645 56 18 H 1S -0.00874 -0.02453 -0.01262 0.02064 0.03237 57 19 H 1S -0.02729 -0.03034 -0.02483 -0.02622 -0.00872 36 37 38 39 40 V V V V V Eigenvalues -- 0.11177 0.11456 0.12667 0.13098 0.13533 1 1 C 1S -0.03222 -0.24713 0.31350 -0.27072 0.01446 2 1PX 0.44497 -0.30886 -0.25647 -0.20636 0.27987 3 1PY -0.16089 -0.31398 0.25656 -0.11291 -0.15259 4 1PZ 0.09526 0.35214 0.29140 -0.05338 0.42608 5 2 C 1S -0.08297 0.07433 0.09907 -0.20768 0.10510 6 1PX 0.36806 0.05441 0.13506 0.23744 -0.27778 7 1PY -0.13820 -0.14575 -0.17525 0.24684 0.10493 8 1PZ 0.29195 0.05411 0.19660 -0.06898 -0.18127 9 3 C 1S -0.05598 0.00716 -0.12566 0.11557 -0.16808 10 1PX -0.00813 0.09850 0.20460 -0.01370 0.10496 11 1PY 0.01192 -0.07931 0.02034 -0.00505 0.07803 12 1PZ 0.18078 -0.05709 0.21500 -0.22850 0.35295 13 4 C 1S -0.10541 -0.05258 -0.13111 0.13590 0.07293 14 1PX 0.03876 -0.05848 -0.00548 -0.10699 0.05875 15 1PY -0.14692 -0.15213 -0.13188 0.18826 0.15203 16 1PZ 0.17142 0.11893 0.22119 -0.13174 -0.08025 17 5 C 1S 0.15562 0.09977 -0.03306 -0.04395 -0.31860 18 1PX 0.37682 -0.05457 0.16385 0.30772 -0.19213 19 1PY -0.01048 -0.19598 0.20202 0.31855 0.19286 20 1PZ 0.12718 -0.00338 0.06266 0.21603 -0.01018 21 6 C 1S 0.12528 -0.00822 -0.12090 0.23654 0.27867 22 1PX 0.27334 0.06291 -0.17583 0.15323 0.25601 23 1PY -0.18517 -0.24310 0.44555 0.27946 0.07351 24 1PZ 0.04205 -0.17255 -0.03409 0.05920 0.00086 25 7 O 1S -0.03350 0.10314 0.03677 0.03184 0.02158 26 1PX 0.04998 -0.33013 -0.02936 -0.12364 -0.10947 27 1PY 0.07536 -0.13355 -0.07020 -0.06450 0.00313 28 1PZ -0.10952 0.27496 0.02539 0.14026 -0.01218 29 8 S 1S -0.01933 0.05444 0.00859 0.01965 0.01868 30 1PX -0.03424 0.00364 -0.03021 -0.04305 0.05603 31 1PY 0.07356 -0.18473 -0.02903 -0.09157 -0.04920 32 1PZ 0.03206 -0.11783 -0.03751 -0.02804 0.00153 33 1D 0 -0.00322 0.12936 0.06931 0.03733 0.01723 34 1D+1 0.06196 -0.06537 -0.00964 0.00898 -0.06015 35 1D-1 0.02594 -0.09488 -0.03509 -0.02536 0.00826 36 1D+2 -0.01989 0.11894 0.04584 0.03982 0.02744 37 1D-2 0.04954 -0.05526 -0.04451 -0.04981 -0.01771 38 9 O 1S 0.00899 -0.00545 0.00797 0.00489 -0.01635 39 1PX -0.01083 0.01805 -0.01120 0.00509 0.02538 40 1PY -0.03644 0.07216 0.02315 0.03824 0.01475 41 1PZ -0.03692 0.04765 0.00055 -0.00097 0.03054 42 10 C 1S 0.05818 -0.02823 0.03640 -0.02620 -0.02788 43 1PX 0.11394 -0.04961 0.00719 0.01164 0.00137 44 1PY -0.00776 -0.05932 0.07762 0.03481 0.00676 45 1PZ 0.02908 0.05149 0.04532 0.02312 0.03880 46 11 H 1S -0.03905 -0.07542 0.11133 0.09530 0.06093 47 12 H 1S 0.09095 0.06694 -0.13941 -0.00241 0.03398 48 13 C 1S 0.04350 0.01584 -0.01450 -0.00986 0.04349 49 1PX 0.07840 0.01998 -0.00608 0.05703 0.00918 50 1PY -0.05166 -0.04554 0.05130 0.07881 -0.00259 51 1PZ 0.03588 -0.02139 0.01759 0.00814 -0.01578 52 14 H 1S 0.11017 -0.01545 0.03847 0.12665 -0.05354 53 15 H 1S -0.05265 0.05468 -0.06433 -0.15114 -0.04768 54 16 H 1S 0.02976 -0.11981 0.02190 0.05577 0.05936 55 17 H 1S -0.08890 -0.11252 -0.02569 0.04045 -0.00219 56 18 H 1S -0.08820 0.00041 -0.08873 0.01268 -0.07304 57 19 H 1S -0.02580 0.09565 -0.03183 -0.15725 -0.05419 41 42 43 44 45 V V V V V Eigenvalues -- 0.14639 0.18445 0.18838 0.19456 0.19811 1 1 C 1S 0.20015 -0.31483 -0.03512 -0.09624 0.05721 2 1PX -0.01615 0.02876 -0.00960 0.03299 -0.12291 3 1PY 0.05619 0.32046 0.11969 0.06626 -0.12411 4 1PZ 0.23022 0.07177 0.09289 0.01584 -0.09620 5 2 C 1S -0.26800 0.05058 -0.34753 -0.00870 0.18213 6 1PX 0.18405 -0.01914 -0.08351 0.01158 -0.00963 7 1PY 0.31794 -0.02632 -0.21327 -0.10041 0.16897 8 1PZ -0.13480 0.05792 -0.17776 0.00878 0.06940 9 3 C 1S -0.08952 0.24043 -0.24006 0.00262 0.09542 10 1PX 0.14754 0.06196 -0.02524 -0.00818 0.00467 11 1PY 0.15909 0.33948 -0.12226 -0.03467 0.00590 12 1PZ 0.22382 -0.00744 -0.04432 -0.01645 -0.01838 13 4 C 1S 0.16382 -0.33591 0.14704 -0.03366 -0.03685 14 1PX -0.03111 0.08759 -0.10554 -0.02525 0.02732 15 1PY 0.38379 0.25062 -0.09200 -0.05002 0.00977 16 1PZ -0.13851 0.10063 -0.18955 -0.00622 0.03078 17 5 C 1S 0.34156 -0.07084 -0.11766 0.36089 -0.13248 18 1PX 0.04384 0.02401 0.11301 -0.28068 -0.01198 19 1PY -0.21466 -0.12898 -0.10993 0.37170 -0.12840 20 1PZ 0.07017 -0.01395 0.05331 -0.06011 -0.02513 21 6 C 1S -0.25918 -0.06752 -0.19924 -0.13988 -0.33993 22 1PX -0.10235 0.02217 0.17505 0.22416 0.36349 23 1PY -0.16201 -0.05195 0.09116 -0.02421 0.11498 24 1PZ -0.12723 -0.00991 0.04098 0.06413 0.12373 25 7 O 1S 0.00895 0.00733 0.00603 0.00193 0.00511 26 1PX -0.03098 -0.02548 -0.00758 0.00001 0.00413 27 1PY -0.03308 -0.01877 -0.02372 0.01255 -0.00270 28 1PZ -0.01468 0.02673 -0.01303 0.00451 0.02895 29 8 S 1S 0.01124 0.00327 0.00111 -0.00777 0.00497 30 1PX -0.02139 0.00042 0.00348 -0.00341 0.00357 31 1PY -0.04694 -0.01683 0.00231 0.00188 -0.00209 32 1PZ 0.02329 -0.00217 0.02684 -0.00406 -0.01612 33 1D 0 0.00144 0.08221 -0.01861 0.07858 -0.05352 34 1D+1 0.02656 -0.06199 -0.01088 -0.01328 -0.04333 35 1D-1 0.03161 -0.08680 -0.12087 -0.06342 0.09611 36 1D+2 -0.00164 0.04459 0.00956 0.00174 0.01170 37 1D-2 -0.04266 -0.10762 0.01464 -0.05303 -0.02252 38 9 O 1S -0.00169 -0.00047 -0.00527 0.00363 0.00044 39 1PX 0.01618 0.00246 0.01470 -0.00705 -0.00758 40 1PY 0.01789 0.03269 0.00144 0.01590 -0.00097 41 1PZ -0.01049 0.00340 -0.00476 -0.00950 0.02113 42 10 C 1S 0.06634 0.00990 0.11644 0.09244 0.18683 43 1PX 0.03911 0.05327 0.24272 0.25979 0.45429 44 1PY -0.03330 -0.00780 0.09577 -0.02463 0.18223 45 1PZ 0.03601 0.01631 0.08807 0.06001 0.14781 46 11 H 1S -0.09251 -0.02026 0.07869 -0.02869 0.17102 47 12 H 1S 0.00639 0.04236 0.02095 0.15483 0.07364 48 13 C 1S -0.08632 0.05866 0.05312 -0.22503 0.06845 49 1PX -0.02948 0.04197 0.13387 -0.31943 -0.03694 50 1PY 0.05019 -0.13178 -0.15362 0.45347 -0.20805 51 1PZ -0.04191 0.00182 0.02586 -0.07274 -0.04026 52 14 H 1S 0.03614 -0.01565 0.09212 -0.14755 -0.12283 53 15 H 1S 0.06526 0.06698 0.02336 -0.10122 0.17061 54 16 H 1S -0.05559 0.54807 0.14188 0.13336 -0.19288 55 17 H 1S 0.11511 0.07689 0.13119 -0.02508 -0.06161 56 18 H 1S -0.12893 0.09604 0.10024 0.05243 -0.00328 57 19 H 1S -0.10706 -0.03782 0.53104 0.08818 -0.28839 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20497 0.20581 0.20899 0.21125 1 1 C 1S 0.04170 0.09920 0.12049 -0.07082 0.05169 2 1PX -0.08200 -0.02202 -0.05901 -0.00838 0.05504 3 1PY -0.13381 -0.20205 -0.04739 0.17497 -0.04927 4 1PZ -0.03206 -0.03924 -0.04461 0.13784 0.05890 5 2 C 1S -0.09288 -0.00316 0.08050 0.13607 0.00225 6 1PX -0.02971 0.01509 -0.06363 0.07098 0.04304 7 1PY -0.17194 -0.09410 0.00862 0.16420 0.07959 8 1PZ -0.03416 -0.08206 0.00847 0.01951 0.13128 9 3 C 1S 0.17048 0.09536 0.01157 -0.18384 -0.11761 10 1PX 0.06665 0.06489 0.02124 -0.01344 0.02607 11 1PY 0.26082 0.23518 0.07280 -0.15150 0.02191 12 1PZ 0.03503 0.05899 0.01864 -0.00934 0.06997 13 4 C 1S -0.21435 -0.27376 -0.10166 0.01755 -0.27345 14 1PX 0.05981 -0.03245 -0.00504 -0.13341 -0.18649 15 1PY 0.21747 0.13951 0.00752 -0.21037 -0.14677 16 1PZ 0.05447 -0.07968 -0.03238 -0.19340 -0.38436 17 5 C 1S 0.02325 -0.00687 -0.10329 -0.02891 0.06266 18 1PX -0.02162 0.00444 -0.06955 0.00721 0.00892 19 1PY 0.05917 0.03004 -0.06238 -0.01873 -0.03143 20 1PZ 0.00527 0.00805 -0.04600 0.00066 -0.01667 21 6 C 1S -0.00347 0.02539 -0.07212 -0.02192 0.00382 22 1PX 0.02601 0.03698 -0.01915 -0.02669 0.00106 23 1PY 0.03203 -0.00407 0.13160 0.04721 -0.07796 24 1PZ 0.00600 0.00547 0.02270 -0.01447 -0.02090 25 7 O 1S -0.00428 0.00027 0.00443 -0.00760 0.00721 26 1PX -0.01883 -0.00981 0.02230 -0.04361 0.00683 27 1PY -0.10504 0.00785 0.04213 -0.13149 0.04541 28 1PZ 0.01952 -0.01703 -0.00939 0.01298 -0.00523 29 8 S 1S 0.03844 -0.02566 -0.01515 0.02905 0.00299 30 1PX 0.00578 -0.00601 0.00157 -0.00374 -0.00599 31 1PY 0.01861 -0.01797 0.00499 -0.02813 0.02257 32 1PZ -0.04623 0.04298 0.01055 -0.01573 -0.00801 33 1D 0 -0.30785 0.25773 0.05286 0.05459 -0.08792 34 1D+1 -0.14300 0.47707 0.00111 0.31353 -0.26716 35 1D-1 0.30520 -0.38785 -0.09041 0.07811 0.16433 36 1D+2 0.27455 -0.28885 -0.09212 0.07089 0.09340 37 1D-2 0.53079 0.14667 -0.17817 0.56722 -0.24964 38 9 O 1S -0.01312 0.00446 0.00528 -0.01023 0.00276 39 1PX 0.00819 0.02728 -0.01134 0.04264 -0.02292 40 1PY -0.13795 0.00558 0.04342 -0.11260 0.03270 41 1PZ 0.09134 -0.14094 -0.01818 -0.03569 0.05676 42 10 C 1S -0.00733 0.00971 -0.03404 0.02369 0.05906 43 1PX 0.03623 -0.03499 0.22168 0.03992 -0.10798 44 1PY 0.00318 0.13008 -0.40074 -0.19149 0.14212 45 1PZ 0.01276 0.01471 -0.01314 -0.01805 -0.00161 46 11 H 1S 0.02384 0.11258 -0.28248 -0.18547 0.05929 47 12 H 1S 0.02582 -0.11201 0.41632 0.13279 -0.20153 48 13 C 1S -0.01966 0.02369 -0.01235 0.00732 0.03681 49 1PX 0.05342 -0.04693 0.34367 -0.03760 0.02971 50 1PY 0.10928 0.00259 0.13014 -0.07021 0.08382 51 1PZ 0.03167 -0.01752 0.15739 -0.02301 0.02848 52 14 H 1S 0.07835 -0.06013 0.35412 -0.05521 0.02416 53 15 H 1S -0.11440 -0.00174 -0.25712 0.08005 -0.10908 54 16 H 1S -0.16250 -0.23536 -0.13424 0.20184 -0.04246 55 17 H 1S 0.04961 0.07447 0.03878 0.02645 0.06585 56 18 H 1S 0.04536 0.24961 0.10285 0.23391 0.58964 57 19 H 1S 0.21342 0.08663 -0.04896 -0.24021 -0.10875 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21589 0.21767 0.22626 0.22679 1 1 C 1S -0.08033 -0.04138 -0.03121 0.02728 -0.02216 2 1PX 0.02373 -0.02632 0.02276 -0.01821 -0.03134 3 1PY 0.11208 0.00251 -0.06166 0.04206 -0.01737 4 1PZ 0.02658 -0.01515 0.02527 0.02305 -0.00053 5 2 C 1S 0.09598 0.02856 0.11816 -0.06400 -0.07345 6 1PX -0.03039 -0.02353 0.00388 0.03555 -0.08444 7 1PY 0.07894 0.03044 0.02641 -0.00444 -0.08457 8 1PZ -0.02980 -0.02255 0.07782 -0.00831 -0.00498 9 3 C 1S 0.07969 0.01674 -0.38063 0.01201 0.03160 10 1PX -0.00343 -0.01325 -0.08535 0.01492 0.00421 11 1PY -0.17637 -0.01346 0.32512 -0.03429 0.02165 12 1PZ 0.05641 -0.03446 -0.30264 0.04010 -0.00150 13 4 C 1S 0.08068 0.06497 0.05996 -0.00083 -0.01613 14 1PX 0.00594 0.03666 0.04722 -0.01779 0.02076 15 1PY -0.01551 0.01648 -0.15436 0.01428 0.03287 16 1PZ 0.01439 0.06944 0.15020 -0.04147 0.00503 17 5 C 1S 0.06226 -0.06257 0.02544 -0.01764 -0.02430 18 1PX -0.16384 -0.00007 -0.05537 0.13593 -0.00076 19 1PY -0.14483 -0.13311 -0.03136 -0.14197 0.01596 20 1PZ -0.07992 -0.01162 -0.03579 0.03608 -0.00901 21 6 C 1S -0.10814 -0.10902 -0.00239 0.01721 -0.00274 22 1PX -0.00361 0.15441 0.01039 -0.16366 0.02689 23 1PY -0.17780 0.01894 -0.07771 -0.01499 0.02002 24 1PZ -0.02900 0.04326 -0.01891 -0.05295 0.00896 25 7 O 1S -0.00615 0.00103 0.00538 -0.00227 0.01536 26 1PX -0.00887 -0.00708 -0.00614 -0.01482 -0.00161 27 1PY -0.03523 -0.01299 0.01133 -0.01779 0.02820 28 1PZ 0.00584 0.00856 0.00661 0.00329 0.08549 29 8 S 1S 0.00494 0.00182 0.00043 0.00513 0.00454 30 1PX 0.00342 0.00418 0.00251 0.00005 0.01030 31 1PY -0.01473 -0.00718 0.00919 -0.01199 0.04187 32 1PZ -0.00187 -0.00001 -0.00546 -0.00179 0.02660 33 1D 0 0.06600 0.00288 0.09678 -0.09688 0.44838 34 1D+1 0.13934 0.03620 -0.01018 0.06660 0.34344 35 1D-1 -0.00333 -0.04256 0.02307 0.10115 0.75653 36 1D+2 -0.01289 -0.01061 0.05542 -0.07953 -0.01222 37 1D-2 0.14837 0.04434 0.02940 -0.07133 -0.20742 38 9 O 1S -0.00259 -0.00161 0.00066 -0.00233 -0.00477 39 1PX 0.01407 0.00546 -0.00169 0.00889 0.03459 40 1PY -0.02514 -0.00462 -0.00859 0.00901 -0.02206 41 1PZ -0.02382 -0.00527 -0.00199 -0.00049 -0.07227 42 10 C 1S -0.13551 0.45941 -0.08551 -0.35188 0.04699 43 1PX 0.03565 -0.11274 0.02086 0.12409 -0.00573 44 1PY 0.33844 -0.01794 0.10381 -0.02686 -0.00666 45 1PZ 0.06844 -0.03359 0.02636 0.02950 -0.00233 46 11 H 1S 0.39766 -0.36180 0.15346 0.23667 -0.03727 47 12 H 1S -0.10240 -0.36185 0.01217 0.35218 -0.03240 48 13 C 1S -0.03464 0.38047 0.03048 0.45624 -0.02208 49 1PX 0.30728 0.03700 0.03566 -0.14639 0.01263 50 1PY 0.23040 0.19413 0.08433 0.10337 -0.01781 51 1PZ 0.15193 0.04205 0.02837 -0.04256 0.00649 52 14 H 1S 0.34270 -0.18802 0.01655 -0.45153 0.02870 53 15 H 1S -0.29400 -0.44125 -0.10121 -0.32571 0.01913 54 16 H 1S 0.13282 0.03190 -0.02683 0.00278 0.00123 55 17 H 1S -0.22119 -0.00468 0.67004 -0.05089 -0.00643 56 18 H 1S -0.06347 -0.11318 -0.14086 0.03167 -0.00660 57 19 H 1S -0.09903 -0.01252 -0.10834 0.05077 0.11718 56 57 V V Eigenvalues -- 0.23119 0.26575 1 1 C 1S 0.09119 0.02848 2 1PX 0.04065 0.02285 3 1PY -0.02119 -0.00584 4 1PZ -0.09751 -0.03763 5 2 C 1S -0.08663 0.03903 6 1PX -0.04891 0.03001 7 1PY 0.07822 -0.01713 8 1PZ 0.03738 -0.03105 9 3 C 1S 0.04572 0.00351 10 1PX -0.00392 -0.00344 11 1PY -0.04036 0.00244 12 1PZ 0.03641 -0.00120 13 4 C 1S 0.02556 -0.00625 14 1PX -0.00314 -0.00273 15 1PY 0.03918 -0.00460 16 1PZ -0.03869 0.00707 17 5 C 1S -0.01592 0.00279 18 1PX 0.04890 -0.01085 19 1PY -0.03947 0.00546 20 1PZ 0.00446 0.00212 21 6 C 1S 0.00336 0.00326 22 1PX -0.03644 0.00150 23 1PY 0.00819 -0.00028 24 1PZ 0.00486 0.00220 25 7 O 1S 0.01361 0.01771 26 1PX 0.14015 0.06744 27 1PY 0.12183 0.08048 28 1PZ -0.02624 0.00584 29 8 S 1S -0.01994 0.06844 30 1PX -0.01015 0.24333 31 1PY 0.10688 0.02067 32 1PZ 0.06444 0.05240 33 1D 0 0.66695 -0.23990 34 1D+1 -0.31270 0.47022 35 1D-1 -0.19709 -0.14706 36 1D+2 0.49940 0.63154 37 1D-2 0.17564 -0.28204 38 9 O 1S 0.00585 -0.13304 39 1PX -0.01903 0.32360 40 1PY -0.04816 -0.02195 41 1PZ -0.01477 0.11335 42 10 C 1S -0.05068 0.00020 43 1PX 0.01819 -0.00056 44 1PY -0.01136 -0.00036 45 1PZ -0.00084 -0.00054 46 11 H 1S 0.02926 -0.00003 47 12 H 1S 0.05366 -0.00045 48 13 C 1S 0.08392 -0.00603 49 1PX -0.02064 0.00094 50 1PY -0.00739 0.00413 51 1PZ -0.00577 -0.00042 52 14 H 1S -0.07514 0.00364 53 15 H 1S -0.04252 0.00129 54 16 H 1S -0.07240 -0.01468 55 17 H 1S -0.07185 0.00051 56 18 H 1S 0.00234 0.00073 57 19 H 1S 0.00351 -0.00764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09977 2 1PX -0.07293 0.84780 3 1PY -0.08130 -0.00536 1.01796 4 1PZ 0.02840 0.08969 0.06513 0.87284 5 2 C 1S -0.03835 -0.02293 -0.01806 0.00213 1.13461 6 1PX -0.01139 -0.06309 -0.00178 0.02748 0.05400 7 1PY 0.02396 0.01852 -0.00533 0.01482 0.03808 8 1PZ 0.01635 0.03305 0.01879 -0.07051 -0.03807 9 3 C 1S 0.23695 0.18619 0.03262 0.42253 -0.00168 10 1PX -0.16042 0.05185 -0.01500 -0.32581 -0.01350 11 1PY -0.02681 -0.03799 0.07674 -0.06291 -0.01250 12 1PZ -0.42248 -0.32031 -0.04222 -0.54916 0.00525 13 4 C 1S 0.00278 0.00703 -0.00202 -0.00757 0.23476 14 1PX 0.01994 0.01723 0.01299 -0.00587 -0.04932 15 1PY 0.00090 0.00750 0.00494 0.02736 0.31938 16 1PZ -0.00157 -0.01501 -0.02488 0.02544 -0.30873 17 5 C 1S -0.01071 0.02097 -0.01960 -0.00450 0.24101 18 1PX 0.00737 -0.00221 0.02471 0.00127 0.40820 19 1PY 0.01279 -0.03403 0.02143 0.00288 0.01173 20 1PZ 0.00162 -0.00857 0.00840 0.00084 0.14904 21 6 C 1S 0.23890 -0.33699 0.32424 -0.04956 -0.01537 22 1PX 0.31633 -0.31497 0.37881 -0.07570 -0.00611 23 1PY -0.29463 0.39346 -0.27540 0.04511 -0.01784 24 1PZ 0.03099 -0.06483 0.03098 0.12654 -0.00280 25 7 O 1S 0.07330 0.20467 0.08878 -0.18066 0.01390 26 1PX -0.25749 -0.29268 -0.20025 0.40272 -0.00075 27 1PY -0.07452 -0.15049 0.07038 0.11264 -0.01915 28 1PZ 0.26839 0.47736 0.19260 -0.26529 -0.02874 29 8 S 1S 0.04193 0.06774 0.01536 -0.06433 0.06591 30 1PX -0.02356 -0.01460 -0.00130 0.01179 -0.17230 31 1PY -0.02525 0.05648 0.05014 -0.01886 0.07922 32 1PZ -0.02066 -0.03348 -0.00937 0.02638 0.32029 33 1D 0 -0.00120 0.00540 0.00403 -0.00788 0.00385 34 1D+1 0.00126 -0.00416 -0.00348 0.00266 -0.08644 35 1D-1 -0.01524 -0.04433 -0.02362 0.03099 0.04094 36 1D+2 0.00039 0.00388 0.00399 -0.00597 0.03395 37 1D-2 0.00454 -0.01359 -0.00846 0.00582 -0.03416 38 9 O 1S 0.00096 -0.00138 0.00104 0.00269 0.00736 39 1PX 0.00616 0.00608 -0.00781 -0.00549 0.05719 40 1PY -0.00999 -0.05358 -0.03460 0.04188 -0.02826 41 1PZ -0.00181 0.00311 -0.00282 -0.00180 -0.11885 42 10 C 1S -0.01894 0.01094 0.00045 0.00846 0.01766 43 1PX -0.02338 0.02331 -0.02682 0.00482 0.02419 44 1PY 0.02536 -0.00205 0.00752 -0.00318 0.01122 45 1PZ -0.01475 -0.02159 -0.01917 0.00701 -0.00011 46 11 H 1S -0.02042 0.01916 -0.01934 0.00372 -0.00783 47 12 H 1S 0.05510 -0.06086 0.05157 -0.01278 0.00422 48 13 C 1S 0.01734 -0.02681 0.02393 -0.00140 -0.01659 49 1PX 0.00969 -0.01345 0.01318 -0.00185 -0.03465 50 1PY -0.02272 0.03583 -0.02730 0.00170 -0.00259 51 1PZ 0.00455 -0.01607 0.00809 0.00149 -0.00169 52 14 H 1S 0.00444 -0.00354 0.00588 -0.00056 0.05291 53 15 H 1S -0.00706 0.01064 -0.01044 -0.00019 -0.01895 54 16 H 1S 0.55340 -0.20266 -0.74200 -0.23310 0.01293 55 17 H 1S -0.02254 -0.01354 -0.00777 -0.01399 0.04310 56 18 H 1S 0.04401 0.02582 0.00412 0.07637 -0.01821 57 19 H 1S 0.01365 0.00261 0.00373 0.00196 0.53734 6 7 8 9 10 6 1PX 1.06556 7 1PY 0.01287 1.11641 8 1PZ -0.04252 0.04857 1.10627 9 3 C 1S 0.00339 0.01250 -0.00142 1.12567 10 1PX -0.04526 0.02810 0.03637 -0.00466 1.05461 11 1PY 0.00018 0.02757 -0.02981 -0.06763 -0.00943 12 1PZ 0.01624 0.00863 0.00218 0.02247 -0.01574 13 4 C 1S 0.05364 -0.33819 0.32013 0.31988 0.13709 14 1PX 0.16652 0.05219 -0.14624 -0.14471 0.75480 15 1PY 0.05307 -0.33063 0.41517 -0.46513 -0.31316 16 1PZ -0.10936 0.37466 -0.24245 -0.14028 -0.34938 17 5 C 1S -0.44726 -0.00799 -0.16444 -0.01418 0.04683 18 1PX -0.57692 -0.00218 -0.28115 -0.00679 0.06679 19 1PY -0.02046 0.08378 -0.01466 0.00736 -0.00145 20 1PZ -0.30459 0.00059 0.06146 -0.00665 0.03539 21 6 C 1S 0.02558 0.01056 0.01687 -0.01027 0.00800 22 1PX 0.00927 -0.00845 0.00853 -0.01051 0.00902 23 1PY 0.04303 0.01571 0.01886 0.01078 -0.00381 24 1PZ 0.00994 -0.00347 -0.00191 0.00394 -0.03850 25 7 O 1S 0.02788 0.00602 -0.02823 0.01268 -0.04687 26 1PX -0.01019 0.01687 0.01453 -0.02748 0.02907 27 1PY -0.02152 0.03462 0.04049 0.00624 -0.01432 28 1PZ -0.03424 0.01957 0.04727 -0.05745 0.04304 29 8 S 1S 0.10461 -0.05652 -0.13612 -0.00637 0.01099 30 1PX -0.12335 0.09729 0.29352 0.00101 0.04757 31 1PY 0.09617 0.04500 -0.13628 0.01609 -0.06070 32 1PZ 0.40533 -0.18652 -0.47674 -0.01661 -0.11677 33 1D 0 0.02643 -0.02026 0.02232 0.00391 0.01270 34 1D+1 -0.10128 0.06180 0.14084 0.00825 0.02024 35 1D-1 0.05552 0.00686 -0.06524 0.00082 -0.01744 36 1D+2 0.00606 -0.03682 -0.07177 0.00550 -0.02279 37 1D-2 -0.03124 0.00082 0.06798 -0.00479 0.01842 38 9 O 1S -0.00921 -0.00085 -0.01831 0.00253 -0.00657 39 1PX 0.09327 -0.04472 -0.08475 -0.01215 0.00820 40 1PY -0.03021 -0.01619 0.03677 -0.00655 0.02976 41 1PZ -0.12138 0.05720 0.18047 0.00283 0.04728 42 10 C 1S -0.03321 -0.00210 -0.01207 0.01439 -0.00188 43 1PX -0.04410 -0.00057 -0.01508 0.02770 -0.01055 44 1PY -0.01618 0.00019 -0.00676 0.00822 -0.01068 45 1PZ -0.00487 0.00102 -0.00216 -0.03542 0.04753 46 11 H 1S 0.01418 0.00258 0.00634 0.00345 -0.00285 47 12 H 1S -0.00579 -0.00169 -0.00255 -0.00623 0.00203 48 13 C 1S 0.01391 -0.01657 0.00107 0.00212 -0.00947 49 1PX 0.02719 0.00220 0.03270 0.00359 -0.01771 50 1PY -0.02228 -0.00134 -0.00161 -0.00390 0.00847 51 1PZ 0.02576 -0.00409 -0.04578 -0.00258 0.00863 52 14 H 1S -0.07692 0.00725 -0.02709 -0.00136 0.01436 53 15 H 1S 0.02582 -0.00067 0.00790 -0.00068 -0.00490 54 16 H 1S -0.00072 -0.00329 0.00068 -0.01741 0.01003 55 17 H 1S 0.00590 -0.05780 0.05774 0.58225 0.07589 56 18 H 1S -0.00095 0.01857 -0.02755 -0.01674 -0.00318 57 19 H 1S 0.23560 0.73390 0.26196 0.03712 0.01980 11 12 13 14 15 11 1PY 1.05705 12 1PZ -0.03818 1.03199 13 4 C 1S 0.46595 0.14826 1.11027 14 1PX -0.29692 -0.34685 0.02777 0.97525 15 1PY -0.47324 -0.16615 0.01691 0.01572 0.95439 16 1PZ -0.12587 0.19202 0.07451 0.03641 0.03587 17 5 C 1S -0.01513 -0.01160 -0.00168 -0.00534 0.00119 18 1PX -0.01984 -0.03073 0.00039 -0.00659 -0.00213 19 1PY 0.00003 -0.00717 -0.00063 0.01923 -0.00171 20 1PZ -0.00590 -0.00362 0.00598 -0.03044 0.01184 21 6 C 1S -0.00094 0.02251 -0.01611 0.04311 -0.00914 22 1PX 0.00132 0.03101 -0.01014 0.05010 -0.00511 23 1PY 0.00464 -0.02851 -0.00154 -0.04703 -0.00171 24 1PZ 0.01714 -0.00015 -0.00816 0.00536 -0.01104 25 7 O 1S -0.00332 -0.00379 -0.00795 -0.01773 0.00252 26 1PX 0.01253 0.01908 -0.00155 0.04369 -0.02078 27 1PY -0.00162 -0.00776 -0.01527 0.02105 -0.01061 28 1PZ 0.00314 0.07246 -0.02624 -0.10084 0.00985 29 8 S 1S -0.00019 0.00806 0.01208 -0.03709 0.02105 30 1PX -0.00443 -0.01055 0.00137 0.00216 0.00769 31 1PY -0.00176 -0.00310 -0.01703 -0.03243 0.00402 32 1PZ 0.01629 0.07274 0.00509 0.04684 -0.01711 33 1D 0 -0.00332 -0.00994 0.01400 0.00430 0.01848 34 1D+1 -0.00140 -0.01920 -0.00301 -0.00736 -0.00159 35 1D-1 0.00118 0.00211 -0.00820 0.01672 -0.01235 36 1D+2 -0.00293 -0.00657 -0.00214 0.00806 -0.00272 37 1D-2 -0.00123 0.00157 0.00756 -0.00030 0.00734 38 9 O 1S 0.00044 -0.00405 -0.00356 0.00064 -0.00305 39 1PX 0.00087 0.02326 0.01871 -0.00656 0.01600 40 1PY -0.00007 0.00087 0.01253 0.01406 0.00204 41 1PZ -0.00381 -0.02076 -0.00513 -0.01527 0.00422 42 10 C 1S -0.00131 -0.02533 0.00390 -0.00540 0.00253 43 1PX -0.00379 -0.04497 0.00738 -0.02159 0.00504 44 1PY 0.00044 -0.01118 0.00291 -0.00643 0.00163 45 1PZ 0.00018 0.04371 -0.00225 0.03681 -0.00854 46 11 H 1S 0.00110 -0.00529 -0.00127 -0.00396 -0.00086 47 12 H 1S -0.00009 0.01273 -0.00131 0.01149 -0.00136 48 13 C 1S 0.00142 0.00267 0.01552 0.00373 0.01579 49 1PX 0.00368 0.00714 0.02772 -0.00454 0.03187 50 1PY -0.00299 -0.00227 -0.00862 -0.01005 -0.00749 51 1PZ -0.00239 -0.00632 -0.03688 0.03858 -0.05051 52 14 H 1S -0.00303 -0.00458 -0.00390 -0.00301 -0.00366 53 15 H 1S 0.00069 0.00236 0.00199 -0.00111 0.00171 54 16 H 1S 0.00145 0.02431 0.03433 -0.01719 -0.04374 55 17 H 1S -0.65420 0.42818 -0.01570 0.01233 0.00412 56 18 H 1S -0.02113 -0.00603 0.58248 0.33509 0.18467 57 19 H 1S 0.04221 0.00990 -0.00086 -0.00288 0.00792 16 17 18 19 20 16 1PZ 1.02210 17 5 C 1S 0.00995 1.08865 18 1PX 0.01957 -0.00446 0.92467 19 1PY 0.00262 -0.01122 -0.00390 0.94867 20 1PZ -0.00702 -0.00703 -0.01581 -0.00065 0.94771 21 6 C 1S -0.00753 0.27776 -0.14878 -0.43117 -0.11308 22 1PX -0.01680 0.13624 0.04286 -0.18409 -0.08606 23 1PY 0.02294 0.43723 -0.23068 -0.54442 -0.19413 24 1PZ 0.00590 0.11302 -0.10225 -0.17642 0.17760 25 7 O 1S 0.01866 -0.00709 -0.00453 0.00564 0.00145 26 1PX -0.01604 0.01557 0.02184 -0.00115 -0.00499 27 1PY 0.00678 -0.01053 -0.00806 0.00078 -0.01027 28 1PZ 0.06721 -0.01698 -0.01027 0.01209 0.01046 29 8 S 1S 0.00188 -0.01125 -0.01546 0.00023 0.00680 30 1PX -0.00987 -0.02912 -0.04937 0.00946 0.03270 31 1PY 0.04731 -0.00541 0.00174 0.01102 -0.00709 32 1PZ -0.01914 -0.00756 -0.01663 -0.00037 -0.01093 33 1D 0 -0.02714 -0.01338 -0.02203 0.00070 0.00057 34 1D+1 0.00971 0.00640 0.00151 -0.00097 0.00589 35 1D-1 0.00564 -0.00213 -0.00249 -0.00134 -0.00727 36 1D+2 0.00110 0.01812 0.03277 -0.00437 -0.00775 37 1D-2 -0.01261 -0.00277 -0.01145 -0.00342 0.00501 38 9 O 1S 0.00326 0.01127 0.01787 -0.00168 -0.00540 39 1PX -0.01514 -0.03128 -0.04317 0.00160 -0.00960 40 1PY -0.02209 0.01225 0.01132 -0.00608 0.00568 41 1PZ 0.00535 -0.00104 -0.00560 0.00166 0.02090 42 10 C 1S -0.00063 -0.01084 0.00616 0.01073 0.00266 43 1PX 0.00445 -0.01305 0.00094 0.02142 0.00227 44 1PY 0.00097 -0.02708 0.00005 0.02825 0.00275 45 1PZ -0.01540 -0.00121 -0.00239 0.00306 0.01349 46 11 H 1S 0.00285 0.05452 -0.02798 -0.07024 -0.01965 47 12 H 1S -0.00393 -0.01697 0.01039 0.02265 0.00673 48 13 C 1S -0.02149 0.33574 -0.27149 0.41104 -0.05712 49 1PX -0.03224 0.28948 0.03160 0.36618 -0.31966 50 1PY 0.01528 -0.43927 0.36710 -0.35537 -0.02280 51 1PZ 0.03218 0.05924 -0.31674 -0.02013 0.82270 52 14 H 1S 0.00765 -0.00913 -0.01487 -0.01722 -0.00680 53 15 H 1S -0.00291 -0.00727 0.02045 0.00253 0.01040 54 16 H 1S -0.01065 0.03830 -0.01640 -0.04896 -0.01213 55 17 H 1S 0.00821 0.00622 0.00452 -0.00406 0.00564 56 18 H 1S 0.68890 0.02685 0.04009 0.00040 0.00367 57 19 H 1S -0.00019 -0.00096 -0.00401 0.00957 0.00806 21 22 23 24 25 21 6 C 1S 1.11194 22 1PX 0.03101 0.97879 23 1PY -0.00963 -0.00668 0.97446 24 1PZ 0.00464 -0.00490 -0.00728 0.98225 25 7 O 1S 0.00531 0.00008 -0.01559 0.01921 1.87966 26 1PX 0.06072 0.04770 -0.05993 0.02885 0.07554 27 1PY -0.04811 -0.03773 0.04728 -0.02125 -0.09891 28 1PZ 0.00499 -0.00098 -0.01056 0.01009 -0.18754 29 8 S 1S 0.00178 0.00600 -0.00422 -0.00171 0.00550 30 1PX 0.01726 0.01538 -0.02425 0.01137 -0.08502 31 1PY 0.00101 -0.01171 -0.00263 0.02055 -0.23661 32 1PZ -0.01298 -0.02063 -0.00121 0.01850 -0.01423 33 1D 0 0.00576 0.00620 -0.00613 0.00338 -0.02497 34 1D+1 -0.00176 -0.00181 0.01015 -0.00599 0.01223 35 1D-1 -0.00290 -0.00252 0.00398 -0.00094 0.04148 36 1D+2 -0.01356 -0.01420 0.01394 -0.00385 -0.01036 37 1D-2 -0.00583 -0.00400 0.00791 -0.00416 0.04549 38 9 O 1S -0.00327 -0.00320 0.00621 -0.00349 0.01489 39 1PX 0.00513 0.00622 -0.01229 0.00586 -0.00131 40 1PY 0.00188 0.00614 -0.00251 -0.00522 0.11266 41 1PZ 0.00779 0.01164 -0.00823 -0.00384 -0.00491 42 10 C 1S 0.33623 -0.45993 -0.11857 -0.14274 0.00614 43 1PX 0.48898 -0.43581 -0.13245 -0.39120 0.00213 44 1PY 0.13375 -0.13719 0.11562 -0.18239 -0.00357 45 1PZ 0.14880 -0.39426 -0.17504 0.82411 0.02299 46 11 H 1S -0.00946 0.01555 -0.01362 0.00058 0.00038 47 12 H 1S -0.00488 0.00608 0.01759 0.00498 -0.00054 48 13 C 1S -0.01140 -0.00103 -0.01760 -0.00210 0.00271 49 1PX 0.00565 0.00201 -0.00476 -0.00260 0.00032 50 1PY 0.02808 0.01834 0.03322 0.01217 -0.00460 51 1PZ 0.00608 0.00407 0.00487 0.00506 0.00559 52 14 H 1S -0.01596 -0.00504 -0.02442 -0.00512 -0.00067 53 15 H 1S 0.05340 0.01879 0.07399 0.01698 -0.00093 54 16 H 1S -0.01916 -0.02810 0.01827 -0.00938 -0.01119 55 17 H 1S 0.02798 0.03333 -0.02785 -0.00353 0.00889 56 18 H 1S 0.00324 0.00169 0.00034 0.00541 0.00781 57 19 H 1S 0.03912 0.01770 0.04997 0.00894 0.01095 26 27 28 29 30 26 1PX 1.57570 27 1PY -0.22345 1.55202 28 1PZ 0.21624 -0.03564 1.56532 29 8 S 1S 0.12741 0.11280 0.03574 1.85309 30 1PX 0.08524 -0.33347 -0.02458 -0.08561 0.73960 31 1PY -0.31902 -0.55662 -0.22715 0.18220 -0.03188 32 1PZ 0.00895 -0.01727 0.22059 -0.26195 -0.01118 33 1D 0 -0.01716 -0.13525 -0.06345 0.06093 -0.06614 34 1D+1 -0.04880 0.07732 -0.06417 0.00405 0.09339 35 1D-1 0.01677 0.08390 -0.05628 -0.04317 -0.02266 36 1D+2 -0.16498 0.03423 -0.07252 -0.07247 0.12937 37 1D-2 0.03188 0.24815 0.08340 -0.04083 -0.02361 38 9 O 1S -0.04301 0.04937 -0.02170 0.07840 0.33427 39 1PX 0.12872 -0.00021 0.10883 -0.24664 -0.58834 40 1PY 0.09561 0.20462 0.11269 -0.03844 0.14244 41 1PZ 0.03771 -0.04545 -0.04116 0.00281 -0.36842 42 10 C 1S -0.01763 0.00379 0.01672 0.00242 -0.00538 43 1PX -0.00002 0.00092 0.00514 -0.00029 -0.00759 44 1PY 0.01086 -0.00235 -0.00900 -0.00127 -0.00030 45 1PZ -0.09063 0.02105 0.05815 0.01412 -0.00828 46 11 H 1S -0.00688 0.00417 0.00198 -0.00035 -0.00143 47 12 H 1S 0.01569 -0.00931 -0.00454 0.00043 0.00483 48 13 C 1S -0.00014 -0.00226 0.00303 0.00601 -0.00494 49 1PX 0.00615 -0.00378 0.00997 -0.00394 0.01076 50 1PY 0.00279 0.00004 -0.00256 -0.01040 0.00616 51 1PZ -0.01903 0.00665 -0.01876 0.02711 -0.02688 52 14 H 1S 0.00410 -0.00184 -0.00089 -0.00283 -0.00292 53 15 H 1S -0.00164 0.00094 -0.00244 0.00126 -0.00215 54 16 H 1S 0.00082 0.00450 -0.01701 0.01465 -0.03266 55 17 H 1S -0.02127 -0.00382 0.03413 0.01058 -0.00022 56 18 H 1S -0.00542 0.00477 -0.00205 0.00528 -0.01998 57 19 H 1S 0.00975 0.04197 0.01844 0.00056 0.01919 31 32 33 34 35 31 1PY 0.81735 32 1PZ -0.09832 1.03851 33 1D 0 0.09010 -0.02276 0.04855 34 1D+1 -0.03941 -0.00482 0.00625 0.09433 35 1D-1 0.00106 0.05928 -0.01836 -0.01230 0.02514 36 1D+2 -0.00098 0.10652 -0.03719 0.00077 0.01752 37 1D-2 -0.01498 -0.01170 -0.03482 0.02981 0.02593 38 9 O 1S -0.04578 0.11984 -0.02995 0.03821 0.00081 39 1PX 0.22807 -0.45536 0.04680 -0.21692 0.01812 40 1PY 0.51703 0.07019 -0.08538 0.07020 0.10307 41 1PZ 0.09896 0.24404 0.19253 0.24132 -0.06671 42 10 C 1S 0.00462 0.00008 -0.00131 0.00004 -0.00191 43 1PX 0.00041 0.00474 -0.00301 0.00032 0.00015 44 1PY -0.00629 0.00197 -0.00063 -0.00057 0.00162 45 1PZ 0.01938 -0.00940 0.00093 0.00039 -0.00798 46 11 H 1S 0.00166 -0.00037 -0.00026 0.00113 -0.00001 47 12 H 1S -0.00338 -0.00238 0.00138 -0.00125 0.00008 48 13 C 1S 0.00198 0.01660 0.00245 -0.00464 0.00021 49 1PX -0.00259 -0.02587 0.00214 0.00926 -0.00533 50 1PY -0.00590 -0.02908 -0.00284 0.00851 -0.00272 51 1PZ 0.01174 0.10549 0.00394 -0.03159 0.01400 52 14 H 1S -0.00007 -0.00794 -0.00301 0.00155 -0.00063 53 15 H 1S -0.00070 0.00389 0.00088 -0.00048 0.00050 54 16 H 1S -0.09500 0.01076 -0.01227 0.00460 0.01637 55 17 H 1S -0.00291 0.00623 0.00313 -0.00354 -0.00440 56 18 H 1S 0.01529 0.02841 -0.00715 -0.00337 0.00540 57 19 H 1S 0.03760 -0.00495 -0.00221 0.01373 0.01844 36 37 38 39 40 36 1D+2 0.08312 37 1D-2 -0.00200 0.11280 38 9 O 1S 0.05862 -0.00477 1.88290 39 1PX -0.16871 0.02848 0.25759 1.34887 40 1PY 0.05218 0.35380 -0.02458 -0.00690 1.68104 41 1PZ -0.21123 0.03330 0.08469 -0.09469 -0.00837 42 10 C 1S 0.00306 -0.00077 0.00115 -0.00245 -0.00291 43 1PX 0.00366 -0.00018 0.00168 -0.00400 0.00173 44 1PY -0.00018 0.00023 0.00004 -0.00039 0.00444 45 1PZ 0.00456 -0.00074 0.00105 0.00208 -0.01925 46 11 H 1S 0.00082 0.00067 0.00043 -0.00099 -0.00134 47 12 H 1S -0.00310 -0.00087 -0.00106 0.00207 0.00255 48 13 C 1S -0.00161 -0.00066 -0.00103 0.00703 -0.00166 49 1PX -0.00281 0.00196 0.00013 -0.01045 0.00199 50 1PY 0.00416 0.00156 0.00233 -0.01448 0.00423 51 1PZ -0.00483 -0.00324 -0.00634 0.05001 -0.01048 52 14 H 1S 0.00370 -0.00139 0.00213 -0.00773 0.00205 53 15 H 1S -0.00016 0.00092 -0.00019 0.00252 0.00003 54 16 H 1S -0.00184 0.02628 0.00256 0.01166 0.04087 55 17 H 1S -0.00130 0.00152 -0.00159 0.00657 -0.00261 56 18 H 1S 0.00732 -0.00715 0.00321 -0.00268 -0.00936 57 19 H 1S -0.02475 -0.00206 -0.00087 -0.00467 -0.02356 41 42 43 44 45 41 1PZ 1.74679 42 10 C 1S -0.00104 1.12098 43 1PX -0.00220 -0.06285 1.04353 44 1PY 0.00019 -0.01775 -0.03462 1.14181 45 1PZ -0.00132 -0.02060 -0.00021 0.01221 1.01453 46 11 H 1S -0.00091 0.55636 -0.18949 -0.76441 -0.18208 47 12 H 1S 0.00253 0.55445 -0.58764 0.55257 -0.05925 48 13 C 1S -0.00583 -0.01566 0.00598 -0.01398 0.00457 49 1PX 0.01069 0.01551 -0.03300 -0.00194 0.08508 50 1PY 0.01029 0.00612 -0.00455 -0.00314 0.02328 51 1PZ -0.03830 0.00039 0.04378 0.03817 -0.21216 52 14 H 1S 0.00226 0.00052 0.00152 0.01047 0.00110 53 15 H 1S -0.00196 0.00610 -0.00303 0.00353 -0.00221 54 16 H 1S -0.00352 -0.00795 -0.00643 -0.00859 0.00729 55 17 H 1S -0.00050 -0.00281 -0.00736 -0.00116 0.00875 56 18 H 1S -0.00932 0.00369 0.00587 0.00186 -0.00527 57 19 H 1S 0.00180 -0.00552 -0.00675 -0.00400 -0.00194 46 47 48 49 50 46 11 H 1S 0.84101 47 12 H 1S 0.00412 0.84058 48 13 C 1S 0.00544 0.00115 1.12111 49 1PX -0.00648 -0.00449 -0.03519 1.11305 50 1PY 0.00060 -0.00979 0.05482 0.05072 1.07411 51 1PZ 0.00075 -0.00168 -0.00896 0.02689 0.01999 52 14 H 1S -0.00200 0.03231 0.55447 -0.74923 -0.02726 53 15 H 1S 0.00707 -0.00226 0.55667 0.28878 0.72440 54 16 H 1S 0.01854 0.00115 -0.00725 -0.00330 0.01012 55 17 H 1S -0.00256 0.00690 0.00396 0.00525 -0.00270 56 18 H 1S 0.00012 -0.00026 -0.00356 -0.01103 0.00193 57 19 H 1S 0.00868 -0.00231 -0.01013 0.00176 0.01319 51 52 53 54 55 51 1PZ 1.07628 52 14 H 1S -0.30039 0.83486 53 15 H 1S 0.21030 0.00822 0.83819 54 16 H 1S -0.00160 -0.00274 0.00905 0.85071 55 17 H 1S -0.00608 0.00046 -0.00004 -0.00865 0.83068 56 18 H 1S 0.01514 0.00612 -0.00191 -0.01312 -0.00792 57 19 H 1S -0.01093 0.00643 0.01691 0.00801 -0.00843 56 57 56 18 H 1S 0.84560 57 19 H 1S -0.01282 0.81849 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09977 2 1PX 0.00000 0.84780 3 1PY 0.00000 0.00000 1.01796 4 1PZ 0.00000 0.00000 0.00000 0.87284 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13461 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06556 7 1PY 0.00000 1.11641 8 1PZ 0.00000 0.00000 1.10627 9 3 C 1S 0.00000 0.00000 0.00000 1.12567 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05461 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05705 12 1PZ 0.00000 1.03199 13 4 C 1S 0.00000 0.00000 1.11027 14 1PX 0.00000 0.00000 0.00000 0.97525 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95439 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02210 17 5 C 1S 0.00000 1.08865 18 1PX 0.00000 0.00000 0.92467 19 1PY 0.00000 0.00000 0.00000 0.94867 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94771 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11194 22 1PX 0.00000 0.97879 23 1PY 0.00000 0.00000 0.97446 24 1PZ 0.00000 0.00000 0.00000 0.98225 25 7 O 1S 0.00000 0.00000 0.00000 0.00000 1.87966 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.57570 27 1PY 0.00000 1.55202 28 1PZ 0.00000 0.00000 1.56532 29 8 S 1S 0.00000 0.00000 0.00000 1.85309 30 1PX 0.00000 0.00000 0.00000 0.00000 0.73960 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.81735 32 1PZ 0.00000 1.03851 33 1D 0 0.00000 0.00000 0.04855 34 1D+1 0.00000 0.00000 0.00000 0.09433 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.02514 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.08312 37 1D-2 0.00000 0.11280 38 9 O 1S 0.00000 0.00000 1.88290 39 1PX 0.00000 0.00000 0.00000 1.34887 40 1PY 0.00000 0.00000 0.00000 0.00000 1.68104 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.74679 42 10 C 1S 0.00000 1.12098 43 1PX 0.00000 0.00000 1.04353 44 1PY 0.00000 0.00000 0.00000 1.14181 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01453 46 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 11 H 1S 0.84101 47 12 H 1S 0.00000 0.84058 48 13 C 1S 0.00000 0.00000 1.12111 49 1PX 0.00000 0.00000 0.00000 1.11305 50 1PY 0.00000 0.00000 0.00000 0.00000 1.07411 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.07628 52 14 H 1S 0.00000 0.83486 53 15 H 1S 0.00000 0.00000 0.83819 54 16 H 1S 0.00000 0.00000 0.00000 0.85071 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83068 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84560 57 19 H 1S 0.00000 0.81849 Gross orbital populations: 1 1 1 C 1S 1.09977 2 1PX 0.84780 3 1PY 1.01796 4 1PZ 0.87284 5 2 C 1S 1.13461 6 1PX 1.06556 7 1PY 1.11641 8 1PZ 1.10627 9 3 C 1S 1.12567 10 1PX 1.05461 11 1PY 1.05705 12 1PZ 1.03199 13 4 C 1S 1.11027 14 1PX 0.97525 15 1PY 0.95439 16 1PZ 1.02210 17 5 C 1S 1.08865 18 1PX 0.92467 19 1PY 0.94867 20 1PZ 0.94771 21 6 C 1S 1.11194 22 1PX 0.97879 23 1PY 0.97446 24 1PZ 0.98225 25 7 O 1S 1.87966 26 1PX 1.57570 27 1PY 1.55202 28 1PZ 1.56532 29 8 S 1S 1.85309 30 1PX 0.73960 31 1PY 0.81735 32 1PZ 1.03851 33 1D 0 0.04855 34 1D+1 0.09433 35 1D-1 0.02514 36 1D+2 0.08312 37 1D-2 0.11280 38 9 O 1S 1.88290 39 1PX 1.34887 40 1PY 1.68104 41 1PZ 1.74679 42 10 C 1S 1.12098 43 1PX 1.04353 44 1PY 1.14181 45 1PZ 1.01453 46 11 H 1S 0.84101 47 12 H 1S 0.84058 48 13 C 1S 1.12111 49 1PX 1.11305 50 1PY 1.07411 51 1PZ 1.07628 52 14 H 1S 0.83486 53 15 H 1S 0.83819 54 16 H 1S 0.85071 55 17 H 1S 0.83068 56 18 H 1S 0.84560 57 19 H 1S 0.81849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062008 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909697 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 6.572709 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.812493 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841006 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.384550 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850706 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845601 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.818491 Mulliken charges: 1 1 C 0.161631 2 C -0.422855 3 C -0.269315 4 C -0.062008 5 C 0.090303 6 C -0.047431 7 O -0.572709 8 S 1.187507 9 O -0.659602 10 C -0.320848 11 H 0.158994 12 H 0.159421 13 C -0.384550 14 H 0.165137 15 H 0.161806 16 H 0.149294 17 H 0.169317 18 H 0.154399 19 H 0.181509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.241346 3 C -0.099998 4 C 0.092391 5 C 0.090303 6 C -0.047431 7 O -0.572709 8 S 1.187507 9 O -0.659602 10 C -0.002433 13 C -0.057606 APT charges: 1 1 C 0.368123 2 C -0.587319 3 C -0.387702 4 C 0.005143 5 C 0.227688 6 C -0.057781 7 O -0.777550 8 S 1.476253 9 O -0.775103 10 C -0.411255 11 H 0.206537 12 H 0.174688 13 C -0.514758 14 H 0.186285 15 H 0.210540 16 H 0.105456 17 H 0.204253 18 H 0.172483 19 H 0.174033 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473578 2 C -0.413285 3 C -0.183448 4 C 0.177626 5 C 0.227688 6 C -0.057781 7 O -0.777550 8 S 1.476253 9 O -0.775103 10 C -0.030031 13 C -0.117933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264858053D+02 E-N=-6.304227929010D+02 KE=-3.450288767193D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531212 -0.498858 18 O -0.525232 -0.499922 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194078 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209994 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147602 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166508 50 V 0.211252 -0.218997 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129242 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288767193D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 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 --- -0.6223 -0.2311 -0.1791 0.6626 0.9568 1.2817 Low frequencies --- 61.5193 114.7515 173.0965 Diagonal vibrational polarizability: 21.1069472 26.0209457 22.2791693 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 -- 61.5193 114.7515 173.0965 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 3 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 4 6 0.03 0.07 0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 5 6 -0.01 0.01 0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 6 6 0.03 0.02 -0.04 0.02 0.00 0.01 0.01 -0.03 0.10 7 8 0.02 -0.10 0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 8 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 9 8 0.00 0.02 -0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 10 6 0.10 0.06 -0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 11 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 12 1 0.13 0.08 -0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 13 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 14 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 15 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 16 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 17 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 18 1 0.04 0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 19 1 0.05 0.03 -0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 4 5 6 A A A Frequencies -- 217.1309 288.5257 300.3965 Red. masses -- 6.8224 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 2 6 0.00 0.02 0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 3 6 -0.18 0.04 0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 4 6 -0.23 0.03 0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 5 6 0.01 0.01 -0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 6 6 0.04 0.00 -0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 7 8 0.13 0.05 0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 8 16 0.03 0.13 0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 9 8 0.11 -0.29 -0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 10 6 0.03 -0.10 0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 11 1 0.09 -0.13 0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 12 1 -0.04 -0.17 0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 13 6 -0.06 -0.03 0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 14 1 -0.06 -0.07 0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 15 1 -0.13 -0.03 0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 16 1 0.13 0.03 -0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 17 1 -0.36 0.05 0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 18 1 -0.47 0.04 0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 19 1 -0.05 0.02 0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 7 8 9 A A A Frequencies -- 349.0634 362.3152 394.3632 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3581 0.2479 IR Inten -- 8.4719 12.1471 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 4 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 5 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 6 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 7 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 8 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 9 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 11 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 12 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 13 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 14 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 15 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 16 1 -0.09 0.05 -0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 17 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 18 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 19 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 10 11 12 A A A Frequencies -- 445.7068 470.3733 529.7505 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3069 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 3 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 4 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 5 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 6 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 0.07 -0.04 0.13 7 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 8 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 9 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 10 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 11 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 12 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 13 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 14 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 15 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 16 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 17 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 18 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 19 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 560.0041 609.5824 615.3926 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 3 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 4 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 5 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 6 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 7 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 8 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 9 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 10 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 11 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 12 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 0.15 0.08 -0.60 13 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 14 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 15 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 16 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 17 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 18 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 19 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 16 17 18 A A A Frequencies -- 629.4944 699.5864 752.8089 Red. masses -- 2.6792 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8991 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 -0.02 -0.03 0.02 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 0.06 -0.07 -0.15 3 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 0.05 -0.03 0.02 4 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 -0.05 5 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 -0.12 -0.04 0.34 6 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 0.11 0.07 -0.35 7 8 0.12 0.19 0.08 -0.09 -0.09 0.00 -0.08 0.03 0.07 8 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 -0.01 0.02 0.03 9 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 0.01 0.00 0.00 10 6 0.01 0.00 0.00 0.05 -0.01 0.02 0.02 0.00 0.03 11 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 -0.09 -0.07 0.45 12 1 0.17 0.13 -0.46 0.08 0.04 0.14 0.02 0.00 0.01 13 6 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 14 1 -0.10 -0.02 0.32 -0.12 0.04 0.37 0.03 -0.07 -0.06 15 1 0.19 0.02 -0.32 0.24 0.02 -0.33 0.10 0.07 -0.41 16 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 -0.05 -0.05 0.11 17 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 0.09 0.00 0.06 18 1 0.11 -0.09 -0.04 0.31 -0.21 -0.08 -0.31 0.19 0.05 19 1 -0.02 0.06 0.02 -0.25 0.12 0.34 0.19 -0.05 -0.26 19 20 21 A A A Frequencies -- 819.6466 841.1118 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 2 6 -0.06 -0.13 -0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 -0.11 0.07 -0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 4 6 -0.06 0.03 0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 5 6 -0.02 -0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 6 6 0.07 0.04 0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 7 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 8 16 0.00 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 10 6 0.12 0.04 0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 11 1 0.21 0.01 0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 12 1 0.13 0.03 -0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 13 6 0.02 -0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 14 1 0.04 0.05 -0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 15 1 0.16 -0.15 0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 16 1 -0.14 0.10 -0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 17 1 0.51 -0.09 -0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 18 1 0.48 0.01 -0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 19 1 -0.07 -0.07 -0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 22 23 24 A A A Frequencies -- 930.1073 947.8030 965.3816 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 0.02 -0.01 2 6 0.07 0.07 0.00 -0.11 -0.06 -0.02 0.06 0.03 -0.01 3 6 -0.04 -0.03 0.02 0.05 0.01 -0.04 0.12 -0.03 -0.05 4 6 0.01 -0.04 -0.03 -0.04 0.02 -0.01 -0.14 0.01 0.06 5 6 -0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 6 6 0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 7 8 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.03 -0.01 0.03 8 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.13 -0.01 0.03 -0.06 0.00 -0.01 -0.01 -0.01 11 1 -0.55 0.12 -0.12 -0.24 0.06 -0.06 -0.04 0.00 0.01 12 1 0.42 0.40 0.18 0.20 0.18 0.08 0.00 0.01 0.01 13 6 -0.04 -0.01 -0.02 0.12 0.05 0.05 -0.04 -0.03 -0.02 14 1 -0.03 0.19 0.00 0.10 -0.57 -0.03 -0.03 0.22 0.01 15 1 0.13 -0.07 0.05 -0.42 0.24 -0.13 0.17 -0.10 0.06 16 1 -0.13 0.16 0.07 -0.08 0.06 0.02 -0.02 0.02 0.01 17 1 0.10 -0.16 -0.21 -0.30 0.04 0.06 -0.49 0.03 0.16 18 1 -0.16 -0.06 0.06 0.14 0.09 -0.12 0.64 -0.18 -0.26 19 1 0.13 0.03 0.03 -0.25 -0.02 0.04 0.26 0.00 -0.12 25 26 27 A A A Frequencies -- 1027.2295 1030.3092 1041.7787 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1043 35.1275 108.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 4 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 6 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 7 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 8 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 11 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 12 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 13 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 14 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 15 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 16 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 17 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 18 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 19 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 28 29 30 A A A Frequencies -- 1069.4484 1076.7644 1086.2638 Red. masses -- 1.7458 4.2547 1.6085 Frc consts -- 1.1764 2.9064 1.1183 IR Inten -- 36.4391 180.4140 53.6714 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 0.01 0.07 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 -0.06 0.05 0.02 3 6 -0.03 0.07 -0.13 0.01 0.03 0.03 -0.02 -0.03 -0.03 4 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 0.02 -0.03 0.01 5 6 -0.01 0.00 0.01 0.03 0.03 0.04 -0.01 -0.02 -0.03 6 6 0.00 -0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 7 8 0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 8 16 -0.01 0.00 0.00 0.17 -0.02 0.05 0.06 0.01 0.02 9 8 0.01 0.00 0.00 -0.34 0.04 -0.11 -0.12 0.01 -0.04 10 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 11 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 0.09 -0.02 0.02 12 1 -0.07 -0.05 0.10 0.06 0.05 0.02 -0.05 -0.05 0.01 13 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 0.02 0.01 0.02 14 1 -0.03 0.01 0.05 -0.05 0.19 0.05 0.03 -0.10 -0.04 15 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 -0.05 0.05 -0.08 16 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 -0.06 0.26 17 1 -0.03 0.11 -0.05 0.17 0.18 0.22 -0.14 -0.15 -0.19 18 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 -0.07 -0.27 0.12 19 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 0.27 0.21 -0.75 31 32 33 A A A Frequencies -- 1115.4252 1146.6067 1192.4119 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1232 1.9936 3.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.04 0.07 0.01 0.03 -0.08 0.03 0.05 2 6 -0.11 -0.10 0.12 0.06 -0.02 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.01 4 6 0.01 0.03 -0.11 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.04 0.02 -0.02 -0.05 -0.03 -0.02 0.04 0.02 0.02 6 6 -0.02 0.03 0.01 0.00 0.03 0.00 -0.01 0.04 -0.01 7 8 -0.05 -0.03 0.04 -0.01 0.00 0.01 -0.01 -0.04 -0.01 8 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 1 -0.07 0.02 -0.03 -0.02 0.01 -0.01 -0.02 0.00 -0.01 12 1 0.04 0.04 0.00 0.01 0.01 0.00 0.09 0.08 0.04 13 6 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 14 1 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 15 1 0.13 -0.07 -0.02 -0.07 0.04 -0.02 0.06 -0.04 0.02 16 1 0.08 0.05 -0.16 -0.25 0.17 -0.24 0.85 -0.11 -0.35 17 1 0.20 0.28 0.32 0.25 0.29 0.39 0.00 0.06 0.09 18 1 -0.11 0.08 -0.05 -0.01 -0.63 0.17 -0.03 -0.12 0.04 19 1 0.72 -0.24 -0.21 -0.27 0.13 -0.13 -0.22 0.10 -0.12 34 35 36 A A A Frequencies -- 1198.2814 1230.0020 1262.9243 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8646 1.7115 IR Inten -- 21.0855 8.1103 42.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 4 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 5 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 6 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 7 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 8 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 11 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 12 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 13 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 14 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 15 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 16 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 17 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 18 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 19 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 37 38 39 A A A Frequencies -- 1311.2800 1313.6129 1330.6806 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9216 7.3910 18.6839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 3 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 4 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 5 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 6 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 7 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 8 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 11 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 12 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 13 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 14 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 15 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 16 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 17 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 18 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 19 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 40 41 42 A A A Frequencies -- 1350.1957 1734.3109 1790.8074 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5758 9.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 2 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 3 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 4 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 5 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 6 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 7 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 11 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 12 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 13 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 14 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 15 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 16 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 17 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 18 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 19 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 43 44 45 A A A Frequencies -- 1804.9759 2706.3466 2719.9507 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 0.06 0.02 3 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 0.01 0.02 0.01 12 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 -0.03 0.02 0.00 13 6 -0.09 0.16 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 14 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 0.17 -0.01 0.07 15 1 0.00 0.10 0.01 0.00 0.00 0.00 0.06 0.21 0.05 16 1 0.09 -0.02 0.02 0.26 0.91 0.27 0.01 0.05 0.01 17 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 -0.02 0.01 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.05 0.03 0.10 19 1 0.03 -0.05 0.01 0.01 0.04 0.02 -0.28 -0.85 -0.30 46 47 48 A A A Frequencies -- 2723.7960 2728.9465 2756.4580 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1023 70.6772 107.4336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 12 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 13 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 14 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 15 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 16 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 18 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 19 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 49 50 51 A A A Frequencies -- 2773.3576 2781.2634 2789.7599 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5659 176.4932 145.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 11 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 12 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 13 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 14 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 15 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 16 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 17 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 18 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 19 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 ------------------- - 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 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810461841.480762089.15269 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857716 -105.591293 Total V=0 0.100062D+17 16.000268 36.841978 Vib (Bot) 0.221758D-59 -59.654122 -137.358691 Vib (Bot) 1 0.335611D+01 0.525837 1.210784 Vib (Bot) 2 0.178299D+01 0.251149 0.578292 Vib (Bot) 3 0.116305D+01 0.065600 0.151050 Vib (Bot) 4 0.912078D+00 -0.039968 -0.092030 Vib (Bot) 5 0.663327D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790062 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951682 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159905D+03 2.203862 5.074579 Vib (V=0) 1 0.389315D+01 0.590302 1.359220 Vib (V=0) 2 0.235177D+01 0.371395 0.855168 Vib (V=0) 3 0.176598D+01 0.246985 0.568704 Vib (V=0) 4 0.154014D+01 0.187559 0.431872 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018724 0.000011449 0.000011607 2 6 -0.000003495 -0.000006575 0.000028103 3 6 0.000010165 -0.000009671 -0.000004483 4 6 -0.000005665 0.000017645 -0.000012612 5 6 -0.000000520 -0.000004594 -0.000005987 6 6 0.000001593 -0.000003706 -0.000004671 7 8 0.000016865 0.000001917 -0.000000961 8 16 0.000019160 -0.000014657 -0.000003560 9 8 -0.000022537 0.000004387 -0.000007158 10 6 0.000006043 0.000001851 -0.000003669 11 1 -0.000000794 -0.000000890 0.000003264 12 1 0.000000242 -0.000000729 0.000001820 13 6 -0.000006157 0.000001764 0.000004942 14 1 0.000000928 0.000001168 -0.000002367 15 1 0.000001402 0.000001894 -0.000000717 16 1 -0.000001460 -0.000000642 -0.000002683 17 1 -0.000000693 0.000002404 -0.000000752 18 1 0.000003202 -0.000002451 0.000002337 19 1 0.000000444 -0.000000563 -0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028103 RMS 0.000008306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024045 RMS 0.000003801 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48654 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007130 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R3 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R4 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R5 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R6 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R7 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R8 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R9 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R10 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R11 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R12 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R15 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R16 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R20 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 A1 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A2 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A3 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A4 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A5 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A6 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A7 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A8 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A9 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A10 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A11 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A12 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A13 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A14 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A15 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A16 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A17 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A18 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A19 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A20 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A21 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A22 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A23 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13655 A24 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A25 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A26 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A27 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A28 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A32 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A33 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D2 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D3 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D4 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D5 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D6 -0.00339 0.00000 0.00000 0.00004 0.00004 -0.00335 D7 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D8 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D9 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D10 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D11 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D12 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D13 -0.92470 0.00000 0.00000 -0.00021 -0.00021 -0.92492 D14 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D15 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D16 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D17 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D18 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D19 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D20 -3.13907 0.00000 0.00000 0.00007 0.00007 -3.13901 D21 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D22 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D23 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D24 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D25 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D26 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D27 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D28 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D29 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D30 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D31 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D32 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D33 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D34 -0.00165 0.00000 0.00000 -0.00002 -0.00002 -0.00167 D35 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D36 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D37 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D38 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D39 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D40 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D41 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D42 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D43 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D44 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D45 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D46 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D47 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D48 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D49 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.065371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5301 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4466 -DE/DX = 0.0 ! ! R4 R(1,16) 1.108 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4939 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5067 -DE/DX = 0.0 ! ! R7 R(2,8) 1.8808 -DE/DX = 0.0 ! ! R8 R(2,19) 1.1046 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3432 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0799 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4854 -DE/DX = 0.0 ! ! R13 R(5,13) 1.3359 -DE/DX = 0.0 ! ! R14 R(6,10) 1.3329 -DE/DX = 0.0 ! ! R15 R(7,8) 1.697 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4563 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0814 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0798 -DE/DX = 0.0 ! ! A1 A(3,1,6) 108.3786 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.0027 -DE/DX = 0.0 ! ! A3 A(3,1,16) 114.9652 -DE/DX = 0.0 ! ! A4 A(6,1,7) 106.1416 -DE/DX = 0.0 ! ! A5 A(6,1,16) 114.475 -DE/DX = 0.0 ! ! A6 A(7,1,16) 103.2986 -DE/DX = 0.0 ! ! A7 A(4,2,5) 111.1862 -DE/DX = 0.0 ! ! A8 A(4,2,8) 104.3265 -DE/DX = 0.0 ! ! A9 A(4,2,19) 113.3624 -DE/DX = 0.0 ! ! A10 A(5,2,8) 103.0452 -DE/DX = 0.0 ! ! A11 A(5,2,19) 113.6192 -DE/DX = 0.0 ! ! A12 A(8,2,19) 110.3841 -DE/DX = 0.0 ! ! A13 A(1,3,4) 115.1134 -DE/DX = 0.0 ! ! A14 A(1,3,17) 119.1182 -DE/DX = 0.0 ! ! A15 A(4,3,17) 125.7454 -DE/DX = 0.0 ! ! A16 A(2,4,3) 116.1358 -DE/DX = 0.0 ! ! A17 A(2,4,18) 118.5909 -DE/DX = 0.0 ! ! A18 A(3,4,18) 125.2338 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.6318 -DE/DX = 0.0 ! ! A20 A(2,5,13) 122.5185 -DE/DX = 0.0 ! ! A21 A(6,5,13) 124.8457 -DE/DX = 0.0 ! ! A22 A(1,6,5) 111.9343 -DE/DX = 0.0 ! ! A23 A(1,6,10) 122.4163 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.6478 -DE/DX = 0.0 ! ! A25 A(1,7,8) 117.0874 -DE/DX = 0.0 ! ! A26 A(2,8,7) 96.6843 -DE/DX = 0.0 ! ! A27 A(2,8,9) 106.6462 -DE/DX = 0.0 ! ! A28 A(7,8,9) 111.5746 -DE/DX = 0.0 ! ! A29 A(6,10,11) 123.4164 -DE/DX = 0.0 ! ! A30 A(6,10,12) 123.5851 -DE/DX = 0.0 ! ! A31 A(11,10,12) 112.9984 -DE/DX = 0.0 ! ! A32 A(5,13,14) 123.4292 -DE/DX = 0.0 ! ! A33 A(5,13,15) 123.6929 -DE/DX = 0.0 ! ! A34 A(14,13,15) 112.8765 -DE/DX = 0.0 ! ! D1 D(6,1,3,4) -52.3276 -DE/DX = 0.0 ! ! D2 D(6,1,3,17) 129.3176 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 62.776 -DE/DX = 0.0 ! ! D4 D(7,1,3,17) -115.5788 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) 178.1604 -DE/DX = 0.0 ! ! D6 D(16,1,3,17) -0.1944 -DE/DX = 0.0 ! ! D7 D(3,1,6,5) 54.2704 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) -125.2994 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -62.6885 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 117.7417 -DE/DX = 0.0 ! ! D11 D(16,1,6,5) -175.9453 -DE/DX = 0.0 ! ! D12 D(16,1,6,10) 4.4849 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -52.9816 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) 63.5585 -DE/DX = 0.0 ! ! D15 D(16,1,7,8) -175.6716 -DE/DX = 0.0 ! ! D16 D(5,2,4,3) 50.6873 -DE/DX = 0.0 ! ! D17 D(5,2,4,18) -131.4792 -DE/DX = 0.0 ! ! D18 D(8,2,4,3) -59.729 -DE/DX = 0.0 ! ! D19 D(8,2,4,18) 118.1045 -DE/DX = 0.0 ! ! D20 D(19,2,4,3) -179.8557 -DE/DX = 0.0 ! ! D21 D(19,2,4,18) -2.0222 -DE/DX = 0.0 ! ! D22 D(4,2,5,6) -45.2133 -DE/DX = 0.0 ! ! D23 D(4,2,5,13) 135.4818 -DE/DX = 0.0 ! ! D24 D(8,2,5,6) 66.0232 -DE/DX = 0.0 ! ! D25 D(8,2,5,13) -113.2816 -DE/DX = 0.0 ! ! D26 D(19,2,5,6) -174.5344 -DE/DX = 0.0 ! ! D27 D(19,2,5,13) 6.1607 -DE/DX = 0.0 ! ! D28 D(4,2,8,7) 57.7481 -DE/DX = 0.0 ! ! D29 D(4,2,8,9) -57.1789 -DE/DX = 0.0 ! ! D30 D(5,2,8,7) -58.4868 -DE/DX = 0.0 ! ! D31 D(5,2,8,9) -173.4138 -DE/DX = 0.0 ! ! D32 D(19,2,8,7) 179.8558 -DE/DX = 0.0 ! ! D33 D(19,2,8,9) 64.9288 -DE/DX = 0.0 ! ! D34 D(1,3,4,2) -0.0943 -DE/DX = 0.0 ! ! D35 D(1,3,4,18) -177.7653 -DE/DX = 0.0 ! ! D36 D(17,3,4,2) 178.1348 -DE/DX = 0.0 ! ! D37 D(17,3,4,18) 0.4638 -DE/DX = 0.0 ! ! D38 D(2,5,6,1) -6.2328 -DE/DX = 0.0 ! ! D39 D(2,5,6,10) 173.3202 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) 173.0529 -DE/DX = 0.0 ! ! D41 D(13,5,6,10) -7.394 -DE/DX = 0.0 ! ! D42 D(2,5,13,14) 179.3344 -DE/DX = 0.0 ! ! D43 D(2,5,13,15) -1.1193 -DE/DX = 0.0 ! ! D44 D(6,5,13,14) 0.1162 -DE/DX = 0.0 ! ! D45 D(6,5,13,15) 179.6625 -DE/DX = 0.0 ! ! D46 D(1,6,10,11) -0.6043 -DE/DX = 0.0 ! ! D47 D(1,6,10,12) 179.446 -DE/DX = 0.0 ! ! D48 D(5,6,10,11) 179.8869 -DE/DX = 0.0 ! ! D49 D(5,6,10,12) -0.0629 -DE/DX = 0.0 ! ! D50 D(1,7,8,2) -3.9228 -DE/DX = 0.0 ! ! D51 D(1,7,8,9) 106.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|SPK15|26-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Di elsAlder2_endoproduct||0,1|C,-0.4940597811,-1.4238554776,-0.2093226847 |C,0.3012563634,0.8610685679,0.8503684103|C,0.074026024,-1.5138668559, 1.1844924821|C,0.4740628241,-0.3458962757,1.7135579328|C,-1.101177707, 0.9449283952,0.3059908714|C,-1.5907502093,-0.3569383262,-0.2153176105| O,0.535079829,-0.9477949737,-1.1075920229|S,1.3292926344,0.4896513861, -0.6802470767|O,2.6869169101,0.2346303483,-0.2191455678|C,-2.829708895 1,-0.608156158,-0.6377855694|H,-3.1471992291,-1.5714777422,-1.01286338 22|H,-3.6213114873,0.1288335767,-0.6421758803|C,-1.799497731,2.0836741 38,0.2928050242|H,-2.801914734,2.162835818,-0.1033403705|H,-1.42684850 85,3.0194022197,0.6820236895|H,-0.7937222356,-2.3926939632,-0.65565753 35|H,0.1531072143,-2.4810866453,1.6582941906|H,0.936402932,-0.22588858 04,2.6864213332|H,0.6468997869,1.7948435484,1.3287307642||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=7.749e-010|RMSF=8.306e-006|Z eroPoint=0.1344835|Thermal=0.1440779|Dipole=-1.4274527,0.447126,0.2620 044|DipoleDeriv=0.7888327,0.029556,-0.1371996,-0.2043656,-0.1099021,-0 .2263909,-0.3160353,-0.1367857,0.4254374,-0.6388372,0.0769428,0.017105 4,-0.0717508,-0.5202113,0.0255108,0.1370014,0.0088121,-0.6029075,-0.40 81192,-0.0651185,-0.0061434,0.0143228,-0.4682793,0.1446205,0.0254731,- 0.03633,-0.2867063,-0.112505,0.0139518,-0.0155311,0.0929069,0.2099919, -0.2212838,-0.085809,-0.068855,-0.0820583,0.4819805,0.0094735,0.008040 9,0.1491465,0.1103731,0.0463265,0.265289,-0.1037709,0.0907112,-0.18334 69,-0.0603336,-0.014146,-0.0583933,0.1138268,0.0182141,-0.0790765,0.02 41431,-0.1038233,-1.0203101,-0.303273,-0.0076834,-0.2932634,-0.6532598 ,-0.0356018,0.2010345,0.0815763,-0.6590807,2.0757816,0.4433581,-0.2665 012,0.0037583,1.2210644,0.1686575,0.2508781,0.1054622,1.1319128,-1.256 518,-0.2148035,0.3139734,0.2734675,-0.5421229,-0.0145004,-0.4533484,-0 .0235133,-0.5266695,-0.4586688,-0.046849,-0.0287157,0.0176605,-0.40467 7,-0.0018777,-0.0011016,-0.019102,-0.3704202,0.1755736,0.0492591,0.013 3898,0.1361971,0.257583,0.0547703,0.043517,0.0378221,0.186454,0.257502 2,0.013836,0.0134873,-0.1138783,0.0868059,-0.0545436,-0.0179284,-0.022 3318,0.1797556,-0.5361288,0.0711551,0.0219842,0.0622087,-0.5681231,-0. 0277719,-0.0413258,0.0375814,-0.4400206,0.2523448,-0.1418093,-0.024735 8,-0.0133831,0.1273757,-0.0218969,0.0191791,-0.0743208,0.1791335,0.126 1851,0.075956,-0.0006709,-0.0306066,0.3169747,0.0414411,-0.0257668,0.0 606411,0.1884594,0.0150061,-0.0000589,0.0195399,0.028393,0.2097261,0.0 550871,0.0606963,0.1375545,0.0916348,0.1632906,-0.0176661,-0.015144,-0 .0110462,0.3064203,-0.0816337,-0.0436858,-0.1072791,0.1430486,0.173653 6,0.0185622,0.058159,-0.0004611,0.0662528,0.0275937,0.0557692,0.053344 9,0.2775427,0.1042986,0.0479112,0.0508125,0.0191121,0.2402202,0.103274 5,0.0052397,0.0453467,0.177581|Polar=118.4374507,5.8982996,104.5671931 ,7.1923879,13.7315243,59.8875161|HyperPolar=-160.9446708,87.9452143,-9 .4029198,2.4279109,-83.4058187,48.6549978,70.5919303,16.4845368,-45.71 25821,-19.4915216|PG=C01 [X(C8H8O2S1)]|NImag=0||0.41144508,0.01123103, 0.48679740,0.05228329,0.05029603,0.44640487,-0.00910118,-0.00113264,0. 00309774,0.40857319,-0.00184897,-0.00783468,0.00086019,0.01610435,0.51 446470,0.00334181,-0.00216361,-0.01444005,0.10457015,-0.01556283,0.341 92633,-0.08632795,-0.00082669,-0.05654995,0.00780321,-0.00715857,0.007 24757,0.23833545,0.00495501,-0.06042042,0.02113134,-0.00877821,-0.0620 6154,0.01546055,0.12344079,0.77560206,-0.06498918,-0.00423367,-0.18187 994,0.00209037,0.00917502,0.01647134,0.15021445,0.07900765,0.48680682, -0.00383085,-0.01306289,-0.02082736,-0.05824498,0.01705211,-0.01455641 ,-0.10619399,-0.13792746,-0.06176488,0.25441690,-0.00863648,0.00145627 ,-0.03789748,0.01666837,-0.17002550,0.06307100,-0.12444645,-0.44427765 ,-0.15880243,0.13576343,0.73149960,-0.02184011,-0.02800357,-0.03202157 ,-0.01740687,0.09875630,-0.11536712,-0.06574881,-0.18712871,-0.1442225 0,0.17811029,0.10599423,0.51751310,0.00863010,0.01523856,0.00275059,-0 .19122642,-0.00193269,-0.06353089,-0.00145521,0.00150055,-0.00106515,- 0.01199745,0.01960927,-0.01597510,0.57803297,0.01051656,-0.04061710,-0 .01054924,0.00516366,-0.05460987,0.00510297,0.00191203,-0.00537269,0.0 0104553,0.02187507,-0.00666420,0.01365391,-0.21427364,0.81225315,0.004 45600,-0.00956346,0.00536654,-0.04795593,-0.00133160,-0.07416523,-0.00 218261,0.00015369,-0.00143250,-0.02056953,0.01734080,-0.01249793,0.116 78922,0.06870592,0.22178408,-0.10843316,0.07240109,-0.00410552,-0.0243 0520,-0.02328963,-0.01812021,-0.01700614,0.01632362,-0.01857103,-0.003 51478,-0.00082832,-0.00358793,-0.07388709,-0.04581771,-0.01552422,0.85 615103,0.06727953,-0.13097824,0.00009011,-0.01579598,-0.00452896,-0.00 991521,0.01306505,-0.00395981,0.01427958,-0.00068435,-0.00016214,-0.00 064395,-0.05813440,-0.19247862,-0.05464795,0.06396368,0.49600727,-0.00 475158,0.00194209,-0.05332794,-0.01718439,-0.01231470,-0.00168576,-0.0 2235005,0.01657191,-0.01007498,-0.00420021,0.00068247,-0.00369324,-0.0 1816091,-0.04929089,-0.08809255,0.21656797,0.11442779,0.26180342,-0.11 403838,-0.03633493,0.06708487,0.01103947,0.00671448,-0.00985072,0.0089 9966,0.00081067,0.02283100,0.00086324,-0.01044813,0.00111084,-0.004609 69,-0.00052916,-0.00244744,-0.04774544,0.00526006,0.02661904,0.2305091 3,-0.02603829,-0.04512270,0.00161831,0.00498662,-0.00750130,-0.0217889 9,0.00071029,0.00608822,0.02485029,0.00030335,-0.01169589,0.00234813,- 0.00289269,-0.00161551,-0.00310275,0.00520070,0.00614013,-0.00391635,0 .10595131,0.17049876,0.07836668,0.02389102,-0.11600497,-0.00434177,-0. 02082821,-0.00207477,0.01873087,0.01388282,-0.04896231,-0.00083779,0.0 0187572,-0.00229808,0.00117556,-0.00034436,-0.00007240,0.02414448,-0.0 0575923,-0.00531572,-0.10736401,0.01331096,0.21878031,-0.02133398,-0.0 2477033,0.00879745,-0.04052953,-0.00297563,0.03441827,-0.00087387,0.00 094849,-0.00180581,-0.00167304,-0.00824512,0.01377166,-0.03329790,0.00 754934,0.00994888,-0.00225251,-0.00046509,-0.00088184,-0.04609101,-0.0 5785322,-0.00793821,0.52680515,-0.03503277,-0.03730372,0.02484730,-0.0 0844986,-0.03130604,0.00882985,-0.00332457,-0.00792892,-0.00823601,-0. 00572324,0.01266376,0.00578291,0.01180615,0.00171900,0.00154905,0.0031 8455,0.00170982,-0.00338495,-0.04552730,-0.09593178,-0.01981451,0.0109 8572,0.19608906,-0.00210910,0.00874818,0.02281842,0.02264149,0.0014374 7,-0.08147630,-0.00212079,-0.00109767,-0.00592996,0.01163934,0.0184400 5,-0.03161422,0.01498343,-0.00284562,0.00424904,0.00143974,0.00165646, -0.00152916,-0.00117067,-0.02053128,-0.05148103,0.06594219,-0.02960370 ,0.23932749,0.00178864,-0.00248915,-0.00487290,-0.02503440,0.00737581, 0.00554506,-0.00011697,-0.00145353,0.00043740,-0.00112996,0.00285099,- 0.00040008,0.00220435,0.00063318,0.00451555,-0.00042368,-0.00027487,-0 .00023651,-0.01776878,-0.00507697,-0.00335255,-0.38762506,0.06712512,- 0.12147840,0.43277795,0.00059890,0.00267781,-0.00085257,0.00779297,0.0 0175694,-0.00493472,-0.00053228,0.00116271,0.00110106,-0.00041978,-0.0 0160964,0.00130422,-0.00063771,-0.00001512,-0.00083798,-0.00036783,0.0 0000520,0.00023991,-0.01214080,-0.00338054,-0.00880165,0.07277995,-0.0 2944220,0.03443648,-0.06818415,0.02888096,0.00056290,-0.00028477,-0.00 346617,0.01189059,-0.00685420,0.01083831,0.00081458,-0.00051624,-0.000 03296,0.00058204,0.00245072,-0.00060570,0.00382014,-0.00061146,-0.0015 8678,-0.00032416,-0.00033105,0.00025658,-0.00838826,-0.00778718,0.0048 3394,-0.12744415,0.03567939,-0.07308664,0.12118195,-0.02136189,0.06287 158,-0.04167840,0.01199126,-0.00967817,-0.00012459,-0.00079759,-0.0005 4090,-0.00133737,0.00157427,0.00027557,0.00013532,0.00006223,-0.000033 02,-0.01981710,-0.03012031,-0.01558690,-0.53046716,-0.08984062,-0.1596 5351,-0.00237297,0.00091083,0.00030203,0.00144995,0.00062784,0.0002019 8,-0.00064956,0.00009136,-0.00025135,0.78248994,0.01745764,0.00245763, 0.00573666,-0.00224993,-0.00210214,-0.00117550,0.00169308,-0.00077706, 0.00029212,0.00011051,-0.00042908,0.00038330,-0.02758777,-0.01506954,- 0.01305272,-0.09365854,-0.08376422,-0.03432095,0.00356556,0.00144888,- 0.00112677,0.00019903,-0.00228928,-0.00115008,-0.00005203,0.00030442,0 .00002730,0.05747354,0.41682098,-0.00802531,0.00272771,0.00429059,-0.0 0104533,-0.00098301,0.00028621,-0.00019939,-0.00003760,0.00010759,0.00 000971,-0.00007949,0.00004403,-0.01498728,-0.01498698,-0.00373972,-0.1 6003443,-0.03318600,-0.11093066,0.00047217,0.00086702,0.00007999,0.000 44999,-0.00054151,-0.00074365,-0.00028166,0.00009124,0.00007265,0.1999 6775,0.10114071,0.21508144,-0.00184052,-0.00067098,0.00041389,-0.00034 958,-0.00035107,-0.00005622,0.00030524,-0.00009150,0.00012427,0.000032 76,-0.00012258,0.00010562,-0.00160915,0.00054883,-0.00279847,-0.019200 55,-0.02950604,-0.01596302,0.00039625,0.00034612,-0.00003071,-0.000345 59,-0.00027456,-0.00024939,0.00019106,-0.00001267,0.00008021,-0.049627 03,-0.04754299,-0.01632280,0.06837668,-0.00111561,0.00093634,0.0010482 0,0.00028993,-0.00005835,0.00010575,0.00040824,-0.00044641,0.00007145, 0.00004330,-0.00004023,0.00001150,-0.00033995,-0.00008281,-0.00264699, -0.01429162,-0.00964637,-0.00879299,0.00048119,-0.00027068,-0.00020625 ,-0.00075159,0.00011264,0.00001371,0.00027310,-0.00014563,0.00009920,- 0.05046793,-0.18758648,-0.05752624,0.06321580,0.21737067,-0.00047818,0 .00108486,-0.00276352,0.00034670,0.00008829,-0.00034781,-0.00020193,0. 00013802,-0.00018561,-0.00001441,0.00007186,0.00000172,-0.00314535,-0. 00245672,0.00737814,-0.01166206,-0.01298230,-0.00036899,0.00124697,0.0 0000196,-0.00051726,-0.00032518,-0.00014903,0.00006391,0.00023125,-0.0 0003849,0.00002060,-0.01718052,-0.05678345,-0.06330588,0.03183806,0.07 563798,0.05331306,-0.00205251,0.00033648,-0.00271488,0.00039500,0.0002 1727,0.00012513,-0.00027626,0.00026649,-0.00004089,0.00000328,0.000064 09,-0.00000303,-0.00158447,-0.00097029,0.00034178,-0.03887279,0.019012 79,-0.00695508,0.00079827,-0.00007013,-0.00006286,-0.00068050,-0.00003 421,-0.00005971,0.00030095,-0.00009459,0.00010843,-0.13494411,0.093520 57,0.00154327,0.00433951,0.00187590,-0.00062471,0.17258603,0.00068873, 0.00011500,-0.00235711,0.00006796,-0.00019369,0.00003443,-0.00067173,0 .00029683,-0.00007153,-0.00001072,0.00017067,-0.00007412,-0.00050306,0 .00072284,0.00087335,0.00443392,0.00519445,0.00100721,-0.00019076,-0.0 0020707,0.00012179,0.00041135,0.00024520,0.00005501,-0.00015150,0.0000 2686,-0.00003409,0.09563999,-0.12462918,0.00253036,0.01374438,-0.02086 674,-0.00486184,-0.11331729,0.14010870,-0.00175457,-0.00278618,0.00673 722,0.00008984,0.00000810,-0.00012968,0.00103961,-0.00048055,0.0001586 8,0.00007094,-0.00019683,0.00006922,0.00050130,0.00104302,-0.00330608, -0.01154749,0.00505475,0.00401132,-0.00248958,0.00021044,0.00036117,0. 00017097,0.00065483,0.00052384,0.00004956,-0.00002322,-0.00009855,0.00 253617,0.00191536,-0.04110906,0.00282173,-0.00820077,0.00705786,0.0087 8384,0.00311922,0.02527033,-0.00232890,-0.00054403,-0.00063663,-0.0381 3141,0.03122818,-0.00995568,0.00097107,0.00068370,0.00033174,-0.002224 65,-0.00177765,-0.00009479,-0.20846190,0.23247276,-0.00619477,0.011168 63,0.00487937,0.00370716,0.00186106,0.00134336,0.00003831,0.00031750,- 0.00211313,-0.00232673,-0.00158565,0.00046098,-0.00003551,-0.00203891, -0.00313288,-0.00169653,0.00010868,-0.00000505,0.00005661,-0.00059271, -0.00019052,-0.00007524,0.50004108,-0.00217219,-0.00180220,-0.00081035 ,0.02450337,-0.00629916,0.00554238,0.00011773,-0.00008291,-0.00001739, -0.00002509,0.00068993,0.00027842,0.23615680,-0.44722194,0.00311669,0. 00329169,-0.05308116,-0.01252049,0.00102567,0.00044005,-0.00054112,-0. 00260460,-0.00048491,0.00063956,0.00121542,-0.00005545,0.00052997,0.00 227847,-0.00334663,-0.00009641,0.00028751,0.00042122,0.00012359,-0.000 07441,-0.00068586,-0.00006707,-0.21527670,0.72379362,-0.00132526,-0.00 083493,-0.00049785,-0.01383854,0.00952204,0.00409460,0.00033926,0.0003 3508,0.00031397,-0.00081934,-0.00020728,0.00007222,-0.00468272,0.00193 300,-0.05800822,0.00308638,-0.01257791,0.00344908,0.00078285,0.0003335 2,0.00046598,0.00066520,-0.00056557,-0.00192692,-0.00107868,0.00009450 ,0.00013856,-0.00045279,-0.00191949,0.00044445,0.00020062,0.00016213,- 0.00033798,-0.00015470,-0.00018825,-0.00018052,0.10257971,0.05672766,0 .18355185,0.00006849,-0.00015487,-0.00009487,0.00137835,0.00168589,-0. 00237071,-0.00012086,-0.00017446,0.00002317,-0.00046413,0.00030777,-0. 00013865,-0.02626936,0.01671904,-0.00972546,-0.00068638,0.00067475,0.0 0146210,-0.00008996,-0.00033783,-0.00014590,-0.00082034,0.00047845,0.0 0026773,0.00072919,-0.00016949,0.00013954,-0.00029259,-0.00006129,-0.0 0011567,0.00003528,0.00032142,-0.00003194,0.00051150,-0.00020769,0.000 03954,-0.19927133,0.01159943,-0.06249763,0.23661977,0.00054833,0.00000 247,0.00000858,0.00206844,-0.00157897,-0.00134344,-0.00020590,-0.00005 347,-0.00007329,0.00003861,0.00025293,-0.00008250,0.03018975,-0.007967 31,0.00886033,0.00025126,-0.00091514,0.00074855,-0.00042933,-0.0001971 7,0.00007650,0.00034645,0.00024555,0.00028156,0.00009596,-0.00003802,- 0.00008436,0.00014058,-0.00091739,-0.00014856,-0.00008077,0.00002980,- 0.00008113,-0.00054680,-0.00018441,-0.00020766,0.00978216,-0.03494911, 0.00555244,-0.02533452,0.04691275,-0.00008119,-0.00017355,0.00028040,- 0.00260875,-0.00160186,0.00619687,0.00011779,-0.00000979,0.00009098,0. 00102617,-0.00041233,0.00039649,-0.00585222,0.00360721,0.00399305,0.00 137208,0.00095286,-0.00276270,-0.00005032,0.00003508,-0.00027567,-0.00 107751,0.00011220,0.00007559,0.00010118,0.00002310,0.00022318,-0.00005 212,-0.00004761,-0.00016079,-0.00008675,0.00002804,0.00031658,0.000023 37,-0.00011768,0.00018215,-0.06340302,0.00647234,-0.06585403,0.0830031 9,-0.00427842,0.05499125,0.00031528,0.00005731,0.00005855,-0.00096183, -0.00004755,0.00100879,-0.00008751,-0.00002122,0.00000416,0.00011075,0 .00000424,-0.00005705,0.00698292,0.01428038,0.00407238,0.00042020,0.00 146961,-0.00314596,-0.00038664,-0.00015110,0.00021305,0.00038866,0.000 61382,0.00012503,-0.00027486,-0.00006824,-0.00005628,0.00005707,0.0000 1189,0.00014844,-0.00006015,-0.00019970,0.00018412,-0.00003445,0.00021 983,-0.00010542,-0.05901257,-0.06088664,-0.02279266,-0.01137491,-0.016 69204,-0.01238197,0.06455732,-0.00010891,-0.00039498,-0.00020332,-0.00 067582,-0.00072378,0.00058766,0.00001090,0.00018759,-0.00002953,-0.000 11072,-0.00018988,-0.00004024,0.00032897,-0.04139512,-0.01132409,0.002 11204,-0.00167266,-0.00173763,-0.00009868,0.00025418,0.00028730,0.0012 2840,-0.00028326,-0.00035199,-0.00088520,0.00009220,-0.00020491,0.0002 1809,0.00037876,0.00021813,-0.00005931,-0.00023268,0.00006099,-0.00016 970,0.00015739,-0.00008089,-0.05803166,-0.17673687,-0.05818128,-0.0053 2083,-0.00056824,-0.00447152,0.06076547,0.22102329,0.00016202,0.000209 52,-0.00009989,0.00133858,0.00063051,-0.00308523,-0.00010473,0.0000112 8,-0.00015960,-0.00043428,0.00019157,-0.00017540,0.00007311,-0.0059798 9,0.00544933,-0.00291127,-0.00179532,0.00696375,0.00001047,0.00007394, -0.00011704,0.00063310,-0.00025396,0.00037118,0.00002008,0.00002962,-0 .00022454,0.00016674,-0.00005524,-0.00028341,0.00011064,0.00005059,-0. 00051811,-0.00015471,0.00003229,0.00031585,-0.02192422,-0.05939561,-0. 06511869,-0.00961163,-0.00914751,0.00220407,0.03295229,0.07505627,0.05 414712,-0.04295679,-0.03763429,-0.01996655,0.00061702,0.00053344,-0.00 041774,-0.00183778,-0.00908621,-0.01173751,0.00020647,0.00020405,-0.00 115198,-0.00208144,0.00146635,-0.00032616,0.00191141,0.01833480,0.0057 5898,-0.01824616,-0.02741932,0.00138398,-0.00079539,-0.00259023,0.0036 2424,-0.00081530,0.00068804,-0.00049821,-0.00080490,0.00094799,0.00007 812,-0.00062676,0.00030129,-0.00012724,0.00009422,-0.00004619,-0.00001 319,0.00032166,0.00062647,0.00023273,0.00006514,-0.00006753,0.00004723 ,-0.00008411,0.00002521,-0.00005581,0.06534158,-0.03873667,-0.16483053 ,-0.06325869,0.00008621,0.00057105,-0.00008375,-0.00348227,-0.00030265 ,-0.00740212,0.00032736,-0.00031735,0.00070415,0.00146994,-0.00098153, 0.00008371,0.00665597,-0.02770067,-0.00903506,-0.01965673,-0.01981560, 0.00444868,-0.00163571,-0.00093704,0.00088932,0.00035126,-0.00003057,0 .00002128,0.00040103,-0.00061869,-0.00005096,0.00052101,0.00033100,0.0 0012907,-0.00002703,-0.00019690,0.00002021,-0.00022111,-0.00018045,-0. 00012066,0.00000448,-0.00000075,-0.00000279,0.00003531,-0.00007013,0.0 0000724,0.05388611,0.21418548,-0.02047709,-0.06344425,-0.06193584,-0.0 0037263,-0.00043279,0.00061602,-0.01281953,-0.02037514,-0.02115798,-0. 00145518,0.00056734,-0.00262002,-0.00005952,0.00011598,0.00028243,0.00 117958,-0.00417918,0.00291645,0.00940552,0.01367932,0.00512958,0.00033 516,0.00168118,-0.00284408,0.00132479,-0.00061592,0.00055241,0.0000437 5,-0.00001778,-0.00009211,-0.00012090,0.00018339,0.00024741,0.00001664 ,-0.00005405,-0.00000664,-0.00008075,0.00004443,-0.00003066,0.00003038 ,-0.00000545,0.00000498,0.00002353,-0.00001104,-0.00000185,0.02325676, 0.07357311,0.07968143,0.00503089,0.00793210,-0.01110121,0.00581086,-0. 00169672,-0.00326045,-0.04016413,0.01408195,-0.00298272,0.00489934,-0. 00960879,0.00177060,-0.00004124,-0.00055559,0.00056531,-0.00048951,0.0 0059517,-0.00028966,-0.00154492,-0.00038295,-0.00144650,0.00076337,-0. 00011774,-0.00000716,-0.00033393,0.00040608,-0.00012445,-0.00003301,-0 .00014442,0.00012582,-0.00001350,0.00004562,-0.00008613,-0.00001506,0. 00002688,-0.00001962,0.00005558,-0.00006434,0.00004202,0.00002999,0.00 001778,-0.00007538,0.00001655,0.00001993,0.00001924,0.00007721,0.00008 500,-0.00027205,0.02756093,0.00263533,-0.00315780,0.01083633,-0.001499 59,-0.00127976,-0.00097667,0.01320265,-0.18667025,0.07451039,-0.003800 53,-0.04080878,0.00575814,0.00009489,0.00022350,-0.00005487,-0.0002181 7,-0.00017656,-0.00035902,0.00060618,0.00004130,-0.00077937,-0.0008298 4,0.00007714,0.00044657,0.00078244,-0.00018550,0.00004796,-0.00026983, -0.00001946,0.00000354,0.00005207,0.00018010,0.00001683,0.00006172,-0. 00007335,0.00001552,-0.00019706,0.00012518,-0.00006229,0.00005374,-0.0 0001263,0.00004529,0.00000162,-0.00006998,-0.00001964,-0.00008202,0.00 080782,-0.00023132,-0.01045019,0.23163697,-0.00961665,0.02213451,-0.01 991883,-0.00313544,-0.00139979,0.00146612,-0.00358347,0.07484832,-0.07 190153,-0.00010642,-0.00660517,0.00727961,-0.00022131,0.00004658,-0.00 036252,-0.00059367,-0.00036518,-0.00181844,0.00099178,0.00062853,-0.00 148626,0.00012666,-0.00058367,-0.00050145,-0.00049251,-0.00002298,-0.0 0009787,-0.00024483,0.00030756,0.00002457,0.00002103,0.00003457,-0.000 02324,-0.00008723,-0.00007568,0.00010928,0.00016520,-0.00000038,0.0000 5728,-0.00005730,-0.00002166,0.00000123,-0.00001860,0.00004284,0.00000 200,-0.00024142,0.00019268,-0.00042277,0.01615733,-0.08859345,0.087145 06,0.00679458,-0.00131856,-0.00385057,0.00356416,0.00362351,-0.0103627 8,-0.00117041,-0.00736524,-0.01286229,-0.07516906,-0.00975519,-0.06889 660,-0.00015969,-0.00045967,0.00004201,0.00005035,0.00000827,0.0008493 4,-0.00116047,-0.00063475,-0.00099143,0.00126212,0.00104807,0.00118432 ,-0.00059574,0.00005489,-0.00066984,0.00019763,-0.00009419,0.00004757, -0.00002857,-0.00006436,-0.00002250,-0.00000778,0.00007504,-0.00009218 ,0.00010797,-0.00008007,0.00011630,-0.00000395,0.00001174,-0.00005950, 0.00002949,0.00006608,-0.00000686,-0.00026558,-0.00003707,-0.00003825, -0.00158525,-0.00017353,0.00087815,0.06783653,-0.00188965,-0.00213424, -0.00030575,0.00867523,-0.00485241,0.02370027,-0.01436663,-0.00944159, -0.02696524,-0.00816081,-0.03480384,-0.01941728,-0.00066464,-0.0011436 4,0.00084631,0.00002957,-0.00006072,-0.00011107,0.00049315,0.00030807, 0.00006438,0.00026755,-0.00095443,0.00035865,-0.00003469,-0.00011104,- 0.00030092,-0.00004942,0.00007392,0.00000672,0.00001166,0.00001149,0.0 0000730,-0.00000172,-0.00003423,0.00000762,0.00038435,-0.00014294,-0.0 0002312,-0.00001272,-0.00001637,-0.00013158,0.00001697,0.00007638,0.00 011718,-0.00010749,0.00015265,-0.00044953,-0.00001113,-0.00025686,-0.0 0055847,0.01500565,0.05341609,-0.00357501,0.00006036,-0.00008373,-0.01 152521,0.00980031,-0.02114545,-0.01192805,-0.01388596,-0.01675113,-0.0 6851063,-0.01896367,-0.18699129,0.00030280,0.00103239,-0.00064216,0.00 005195,0.00004051,0.00005041,-0.00008369,-0.00038453,0.00156573,0.0008 1335,0.00082375,-0.00131830,-0.00074393,-0.00009569,-0.00006263,0.0001 3355,-0.00009648,-0.00000498,-0.00005384,-0.00004055,-0.00002408,-0.00 005204,0.00006021,0.00000627,-0.00011766,-0.00015903,-0.00015003,-0.00 008950,0.00002588,0.00007121,0.00003362,0.00006029,0.00005436,0.000009 80,-0.00014592,-0.00016717,0.00081686,-0.00084326,0.00027546,0.0945103 5,0.02225006,0.22498883,-0.00015078,-0.00024861,-0.00008733,-0.0511728 1,-0.04443630,-0.02323364,0.00055379,0.00031212,-0.00051309,0.00377496 ,-0.00166556,0.00046495,-0.01935237,-0.02041105,-0.01741912,-0.0024166 5,0.00015788,-0.00119165,-0.00041295,0.00110588,0.00215682,0.00533334, 0.00731601,0.00747190,-0.00163858,-0.00024530,-0.00138823,-0.00014272, -0.00045547,-0.00013445,-0.00008387,-0.00002005,-0.00000367,0.00003199 ,-0.00001841,-0.00000642,-0.00130529,0.00008125,-0.00040294,-0.0000438 8,-0.00013408,0.00003750,-0.00060099,0.00068581,-0.00028285,-0.0001205 5,-0.00002689,0.00007976,-0.00002447,0.00003018,0.00005894,0.00030369, 0.00041477,0.00000732,0.06746828,-0.00033244,0.00015475,-0.00023850,-0 .04782511,-0.16183584,-0.06449031,0.00045444,-0.00154228,0.00149807,-0 .00558821,-0.03570989,0.00041541,-0.00942803,0.00031662,-0.00496721,0. 00062381,0.00006778,0.00016420,0.00044880,0.00051951,0.00024206,0.0054 1347,-0.00600070,-0.01182259,-0.00210077,0.00010616,-0.00048460,0.0001 3624,0.00006463,0.00005152,-0.00001489,-0.00001678,-0.00000793,-0.0000 4911,0.00003333,-0.00000588,0.00025446,-0.00040090,0.00002018,-0.00007 120,-0.00004432,-0.00002888,0.00059028,0.00016794,0.00023704,0.0000196 8,-0.00006528,-0.00002848,-0.00017870,-0.00038101,-0.00000920,0.000089 45,-0.00008639,0.00046135,0.05755794,0.20465261,-0.00015010,0.00039385 ,0.00054200,-0.02664998,-0.06896955,-0.06797950,-0.00071513,0.00199128 ,-0.00125846,0.00265804,0.01247874,0.00673084,-0.01271565,-0.00922088, -0.00459707,-0.00086011,-0.00011861,0.00014858,0.00129015,-0.00044548, -0.00261110,0.00339910,-0.01682858,-0.01497569,-0.00046999,0.00026523, -0.00054663,0.00004654,-0.00005722,-0.00006088,-0.00003414,-0.00003287 ,-0.00000617,-0.00003275,0.00000066,0.00002729,-0.00033703,0.00013271, -0.00048314,-0.00008636,-0.00007969,0.00002513,-0.00026617,0.00032274, 0.00027658,0.00014406,0.00003043,-0.00015172,0.00016840,0.00023909,0.0 0017210,0.00022498,0.00090441,0.00032856,0.03438617,0.07899379,0.08441 922||0.00001872,-0.00001145,-0.00001161,0.00000349,0.00000658,-0.00002 810,-0.00001017,0.00000967,0.00000448,0.00000566,-0.00001764,0.0000126 1,0.00000052,0.00000459,0.00000599,-0.00000159,0.00000371,0.00000467,- 0.00001686,-0.00000192,0.00000096,-0.00001916,0.00001466,0.00000356,0. 00002254,-0.00000439,0.00000716,-0.00000604,-0.00000185,0.00000367,0.0 0000079,0.00000089,-0.00000326,-0.00000024,0.00000073,-0.00000182,0.00 000616,-0.00000176,-0.00000494,-0.00000093,-0.00000117,0.00000237,-0.0 0000140,-0.00000189,0.00000072,0.00000146,0.00000064,0.00000268,0.0000 0069,-0.00000240,0.00000075,-0.00000320,0.00000245,-0.00000234,-0.0000 0044,0.00000056,0.00000245|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:30:51 2018.